diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index 86418574ce7..6d1bcee2dbe 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -71,7 +71,10 @@ src/EXTRA-COMMAND/group_ndx.* @akohlmey src/EXTRA-COMMAND/ndx_group.* @akohlmey src/EXTRA-COMPUTE/compute_stress_mop*.* @RomainVermorel src/EXTRA-COMPUTE/compute_born_matrix.* @Bibobu @athomps +src/EXTRA-DUMP/dump_extxyz.* @fxcoudert src/EXTRA-FIX/fix_deform_pressure.* @jtclemm +src/EXTRA-PAIR/pair_dispersion_d3.* @soniasolomoni @arthurfl +src/EXTRA-PAIR/d3_parameters.h @soniasolomoni @arthurfl src/MISC/*_tracker.* @jtclemm src/MC/fix_gcmc.* @athomps src/MC/fix_sgcmc.* @athomps diff --git a/.github/release_steps.md b/.github/release_steps.md index 15ddd597686..4ecd05d0433 100644 --- a/.github/release_steps.md +++ b/.github/release_steps.md @@ -1,42 +1,54 @@ # LAMMPS Release Steps -The following notes chronicle the current steps for preparing and publishing LAMMPS releases. For -definitions of LAMMPS versions and releases mean, please refer to [the corresponding section in the -LAMMPS manual](https://docs.lammps.org/Manual_version.html). +The following notes chronicle the current steps for preparing and +publishing LAMMPS releases. For definitions of LAMMPS versions and +releases, please refer to [the corresponding section in the LAMMPS +manual](https://docs.lammps.org/Manual_version.html). ## LAMMPS Feature Release -A LAMMPS feature release is currently prepared after about 500 to 750 commits to the 'develop' -branch or after a period of four weeks up to two months. This is not a fixed rule, though, since -external circumstances can cause delays in preparing a release, or pull requests that are desired to -be merged for the release are not yet completed. +A LAMMPS feature release is currently prepared after about 500 to 750 +commits to the 'develop' branch or after a period of four weeks up to +two months. This is not a fixed rule, though, since external +circumstances can cause delays in preparing a release, or pull requests +that are desired to be merged for the release are not yet completed. ### Preparing a 'next\_release' branch Create a 'next\_release' branch off 'develop' and make the following changes: -- set the LAMMPS\_VERSION define to the planned release date in src/version.h in the format - "D Mmm YYYY" or "DD Mmm YYYY" +- set the LAMMPS\_VERSION define to the planned release date in + src/version.h in the format "D Mmm YYYY" or "DD Mmm YYYY" - remove the LAMMPS\_UPDATE define in src/version.h - update the release date in doc/lammps.1 -- update all TBD arguments for ..versionadded::, ..versionchanged:: ..deprecated:: to the - planned release date in the format "DMmmYYYY" or "DDMmmYYYY" -- check release notes for merged new features and check if ..versionadded:: or ..versionchanged:: - are missing and need to be added -Submit this pull request, rebase if needed. This is the last pull request merged for the release -and should not contain any other changes. (Exceptions: this document, last minute trivial(!) changes). +- update all TBD arguments for ..versionadded::, ..versionchanged:: + ..deprecated:: to the planned release date in the format "DMmmYYYY" or + "DDMmmYYYY" +- check release notes for merged new features and check if + ..versionadded:: or ..versionchanged:: are missing and need to be + added -This PR shall not be merged before **all** pending tests have completed and cleared. If needed, a -bugfix pull request should be created and merged to clear all tests. +Submit this pull request. This is the last pull request merged for the +release and should not contain any other changes. (Exceptions: this +document, last minute trivial(!) changes). + +This PR shall not be merged before **all** pending tests have completed +and cleared. We currently use a mix of automated tests running on +either Temple's Jenkins cluster or GitHub workflows. Those include time +consuming tests not run on pull requests. If needed, a bug-fix pull +request should be created and merged to clear all tests. ### Create release on GitHub -When all pending pull requests for the release are merged and have cleared testing, the -'next\_release' branch is merged into 'develop'. +When all pending pull requests for the release are merged and have +cleared testing, the 'next\_release' branch is merged into 'develop'. -Check out 'develop' locally, pull the latest changes, merge them into 'release', apply a suitable -release tag (for historical reasons the tag starts with "patch_" followed by the date, and finally -push everything back to GitHub. Example: +Check out or update the 'develop' branch locally, pull the latest +changes, merge them into 'release' with a fast forward(!) merge, and +apply a suitable release tag (for historical reasons the tag starts with +"patch_" followed by the date, and finally push everything back to +GitHub. There should be no commits made to 'release' but only +fast forward merges. Example: ``` git checkout develop @@ -44,65 +56,315 @@ git pull git checkout release git pull git merge --ff-only develop -git tag -s -m "LAMMPS feature release 19 November 2024" patch_19Nov2024 +git tag -s -m "LAMMPS feature release 4 February 2025" patch_4Feb2025 git push git@github.com:lammps/lammps.git --tags develop release ``` -Go to https://github.com/lammps/lammps/releases and create a new (draft) release page or check the -existing draft for any necessary changes from pull requests that were merged but are not listed. -Then select the applied tag for the release in the "Choose a tag" dropdown list. Go to the bottom of -the list and select the "Set as pre-release" checkbox. The "Set as the latest release" button is +Applying this tag will trigger two actions on the Temple Jenkins cluster: +- The online manual at https://docs.lammps.org/ will be updated to the + state of the 'release' branch. Merges to the 'develop' branch will + trigger updating https://docs.lammps.org/latest/ so by reviewing the + version of the manual under the "latest" URL, it is possible to preview + what the updated release documentation will look like. +- A downloadable tar archive of the LAMMPS distribution that includes the + html format documentation and a PDF of the manual will be created and + uploaded to the download server at https://download.lammps.org/tars + Note that the file is added, but the `index.html` file is not updated, + so it is not yet publicly visible. + +Go to https://github.com/lammps/lammps/releases and create a new (draft) +release page with a summary of all the changes included and references +to the pull requests they were merged from or check the existing draft +for any necessary changes from pull requests that were merged but are +not listed. Then select the applied tag for the release in the "Choose +a tag" drop-down list. Go to the bottom of the list and select the "Set +as pre-release" checkbox. The "Set as the latest release" button is reserved for stable releases and updates to them. -If everything is in order, you can click on the "Publish release" button. Otherwise, click on "Save -draft" and finish pending tasks until you can return to edit the release page and publish it. +If everything is in order, you can click on the "Publish release" +button. Otherwise, click on "Save draft" and finish pending tasks until +you can return to edit the release page and publish it. + +### Prepare pre-compiled packages, update packages to GitHub + +A suitable build environment is provided with the +https://download.lammps.org/static/fedora41_musl_mingw.sif container +image. The corresponding container build definition file is maintained +in the tools/singularity folder of the LAMMPS source distribution. + +#### Fully portable static Linux x86_64 non-MPI binaries + +The following commands use the Fedora container to build a fully static +LAMMPS installation using a musl-libc cross-compiler, install it into a +`lammps-static` folder, and create a tarball called +`lammps-linux-x86_64-4Feb2025.tar.gz` (or using a corresponding date +with a future release) from the `lammps-static` folder. + +``` sh +rm -rf release-packages +mkdir release-packages +cd release-packages +wget https://download.lammps.org/static/fedora41_musl_mingw.sif +apptainer shell fedora41_musl_mingw.sif +git clone -b release --depth 10 https://github.com/lammps/lammps.git lammps-release +cmake -S lammps-release/cmake -B build-release -G Ninja -D CMAKE_INSTALL_PREFIX=$PWD/lammps-static -D CMAKE_TOOLCHAIN_FILE=/usr/musl/share/cmake/linux-musl.cmake -C lammps-release/cmake/presets/most.cmake -C lammps-release/cmake/presets/kokkos-openmp.cmake -D DOWNLOAD_POTENTIALS=OFF -D BUILD_MPI=OFF -D BUILD_TESTING=OFF -D CMAKE_BUILD_TYPE=Release -D PKG_ATC=ON -D PKG_AWPMD=ON -D PKG_MANIFOLD=ON -D PKG_MESONT=ON -D PKG_MGPT=ON -D PKG_ML-PACE=ON -D PKG_ML-RANN=ON -D PKG_MOLFILE=ON -D PKG_PTM=ON -D PKG_QTB=ON -D PKG_SMTBQ=ON +cmake --build build-release --target all +cmake --build build-release --target install +/usr/musl/bin/x86_64-linux-musl-strip -g lammps-static/bin/* +tar -czvvf ../lammps-linux-x86_64-4Feb2025.tar.gz lammps-static +exit # fedora 41 container +cd .. +``` + +The resulting tar archive can be uploaded to the GitHub release page with: -### Update download website, prepare pre-compiled packages, update packages to GitHub +``` sh +gh release upload patch_4Feb2025 lammps-linux-x86_64-4Feb2025.tar.gz +``` -Publishing the release on GitHub will trigger the Temple Jenkins cluster to update -the https://docs.lammps.org/ website with the documentation for the new feature release -and it will create a tarball for download (which contains the translated manual). +#### Linux x86_64 Flatpak bundle with GUI included -Build a fully static LAMMPS installation using a musl-libc cross-compiler, install into a -lammps-static folder, and create a tarball called lammps-linux-x86_64-19Nov2024.tar.gz (or using a -corresponding date with a future release) from the lammps-static folder and upload it to GitHub +Make sure you have the `flatpak` and `flatpak-builder` packages +installed locally (they require binaries that run with elevated +privileges and thus cannot be used from the container) and build a +LAMMPS and LAMMPS-GUI flatpak bundle in the `release-packages` folder with: +``` sh +cd release-packages +flatpak --user remote-add --if-not-exists flathub https://dl.flathub.org/repo/flathub.flatpakrepo +flatpak-builder --force-clean --verbose --repo=$PWD/flatpak-repo --install-deps-from=flathub --state-dir=$PWD --user --ccache --default-branch=release flatpak-build lammps-release/tools/lammps-gui/org.lammps.lammps-gui.yml +flatpak build-bundle --runtime-repo=https://flathub.org/repo/flathub.flatpakrepo --verbose $PWD/flatpak-repo ../LAMMPS-Linux-x86_64-GUI-4Feb2025.flatpak org.lammps.lammps-gui release +cd .. +``` + +The resulting flatpak bundle file can be uploaded to the GitHub release page with: + +``` sh +gh release upload patch_4Feb2025 LAMMPS-Linux-x86_64-GUI-4Feb2025.flatpak +``` + +#### LAMMPS Source tarball + +The container for the static binary can also be used to prepare the source +tarball including the HTML and PDF manual (this is currently done automatically +when the releases is created and the tarball uploaded to https://download.lammps.org/tars/). +The steps are as follows: + +``` sh +cd release-packages +apptainer shell fedora41_musl_mingw.sif +cd lammps-release +rm -f ../release.tar* +git archive --output=../release.tar --prefix=lammps-4Feb2025/ HEAD +cd doc +make clean-all +make html pdf +tar -rf ../../release.tar --transform 's,^,lammps-4Feb2025/doc/,' html Manual.pdf +gzip -9v ../../release.tar +mv ../../release.tar.gz ../../lammps-src-4Feb2025.tar.gz +exit # fedora41 container +cd .. +``` + +The resulting source tarball can be uploaded to the GitHub release page with: + +``` sh +gh release upload patch_4Feb2025 lammps-src-4Feb2025.tar.gz +``` + +#### Build Windows Installer Packages with MinGW Linux-to-Windows Cross-compiler + +The various Windows installer packages can also be built with +apptainer container image. + +``` sh +cd release-packages +apptainer shell fedora41_musl_mingw.sif +git clone --depth 10 https://github.com/lammps/lammps-packages.git lammps-packages +cd lammps-packages/mingw-cross +ln -sf ../../lammps-release lammps +./buildall.sh release >& mk.log & less +F mk.log ``` -gh release upload patch_19Nov2024 ~/Downloads/lammps-linux-x86_64-19Nov2024.tar.gz + +The installer with the GUI included can be uploaded to the GitHub release page with: + +``` sh +ln -sf LAMMPS-64bit-GUI-4Feb2025.exe LAMMPS-Win10-64bit-GUI-4Feb2025.exe +gh release upload patch_4Feb2025 LAMMPS-Win10-64bit-GUI-4Feb2025.exe +``` + +The symbolic link is used to have a consistent naming scheme for the packages +attached to the GitHub release page. + +#### Clean up: + +``` sh +cd .. +rm -r release-packages ``` +#### Build Multi-arch App-bundle with GUI for macOS + +Building app-bundles for macOS is not as easily automated and portable +as some of the other steps. It requires a machine actually running +macOS. In that machine the Xcode compiler package needs to be +installed. This also includes tools for building and manipulating disk +images. This compiler supports building executables for both, the +x86_64 and the arm64 architectures. This requires building with CMake +and using the CMake settings: + +``` sh +-D CMAKE_OSX_ARCHITECTURES=arm64;x86_64 +-D CMAKE_OSX_DEPLOYMENT_TARGET=11.0 +``` + +This will add the compiler flags `-arch arm64 -arch x86_64 +-mmacosx-version-min=11.0` and thus produce object for both +architectures and support for macOS versions back to version 11 (aka Big +Sur). With these settings the following libraries should be compiled +and installed (e.g. to `$HOME/.local`) as static libraries only: +- libomp taken from the LLVM/Clang source distribution (to support OpenMP) +- jpeg +- zlib +- png +- Qt (for LAMMPS-GUI) + +When configuring LAMMPS the `cmake/presets/clang.cmake` should be used +and as many packages as possible enabled. For LAMMPS-GUI, MPI should be +disabled with `-D BUILD_MPI=OFF` and LAMMPS-GUI enabled with +`-D BUILD_LAMMPS_GUI=ON`. If the CMake configuration is successful, +settings for building a macOS app-bundle are enabled and with `cmake +--build build --target dmg` extra steps will be executed that will build +a macOS application installer image under the name +`LAMMPS_GUI-macOS-multiarch-4Feb2025.dmg` + +The application image can be uploaded to the GitHub release page with: + +``` sh +ln -sf LAMMPS_GUI-macOS-multiarch-4Feb2025.dmg LAMMPS-macOS-multiarch-GUI-4Feb2025.dmg +gh release upload patch_4Feb2025 LAMMPS-macOS-multiarch-GUI-4Feb2025.dmg +``` + +The symbolic link is used to have a consistent naming scheme for the packages +attached to the GitHub release page. + +We are currently building the application images on macOS 12 (aka Monterey). + +#### Build Linux x86_64 binary tarball with GUI on Ubuntu 20.04LTS + +While the flatpak Linux version uses portable runtime libraries provided +by the flatpak environment, we also build regular Linux executables that +use a wrapper script and matching shared libraries in a tarball. To be +compatible with many Linux distributions, one has to build this on a +very old Linux distribution, since most Linux system libraries are +usually backward compatible but not forward compatible. This is +currently done on an Ubuntu 20.04LTS system. Once LAMMPS moves to +require CMake 3.20 and C++17, we will have to move to Ubuntu 22.04LTS. +This installation (either on a real or a virtual machine) should have +the packages installed that are indicated in +`tools/singularity/ubuntu20.04.def` plus Qt version 5.x with development +headers, so that LAMMPS-GUI can be compiled. + +Also the building of the binary tarball and setup of the bundled +libraries and wrapper scripts is automated and can executed with `cmake +--build build --target tgz`. This should produce a file +`LAMMPS_GUI-Linux-amd64-4Feb2025.tar.gz` which can be uploaded to the +GitHub release page with: + +``` sh +ln -sf LAMMPS_GUI-Linux-amd64-4Feb2025.tar.gz LAMMPS-Linux-x86_64-GUI-4Feb2025.tar.gz +gh release upload patch_4Feb2025 LAMMPS-Linux-x86_64-GUI-4Feb2025.tar.gz +``` + +### Update download page on LAMMPS website + +Check out the LAMMPS website repo +https://github.com/lammps/lammps-website.git and edit the file +`src/download.txt` for the new release. Test translation with `make +html` and review `html/download.html` Then add and commit to git and +push the changes to GitHub. The Temple Jenkis cluster will +automatically update https://www.lammps.org/download.html accordingly. + +Also notify Steve of the release so he can update `src/bug.txt` on the +website from the available release notes. ## LAMMPS Stable Release -A LAMMPS stable release is prepared about once per year in the months July, August, or September. -One (or two, if needed) feature releases before the stable release shall contain only bug fixes -or minor feature updates in optional packages. Also substantial changes to the core of the code -shall be applied rather toward the beginning of a development cycle between two stable releases -than toward the end. The intention is to stablilize significant change to the core and have -outside users and developers try them out during the development cycle; the sooner the changes -are included, the better chances for spotting peripheral bugs and issues. +A LAMMPS stable release is prepared about once per year in the months +July, August, or September. One (or two, if needed) feature releases +before the stable release shall contain only bug fixes or minor feature +updates in optional packages. Also substantial changes to the core of +the code shall be applied rather toward the beginning of a development +cycle between two stable releases than toward the end. The intention is +to stablilize significant change to the core and have outside users and +developers try them out during the development cycle; the sooner the +changes are included, the better chances for spotting peripheral bugs +and issues. ### Prerequesites -Before making a stable release all remaining backported bugfixes shall be released as a (final) -stable update release (see below). +Before making a stable release all remaining backported bugfixes shall +be released as a (final) stable update release (see below). -A LAMMPS stable release process starts like a feature release (see above), only that this feature -release is called a "Stable Release Candidate" and no assets are uploaded to GitHub. +A LAMMPS stable release process starts like a feature release (see +above), only that this feature release is called a "Stable Release +Candidate" and no assets are uploaded to GitHub. ### Synchronize 'maintenance' branch with 'release' -The state of the 'release' branch is then transferred to the 'maintenance' branch (which will -have diverged significantly from 'release' due to the selectively backported bug fixes). +The state of the 'release' branch is then transferred to the +'maintenance' branch (which will have diverged significantly from +'release' due to the selectively backported bug fixes). ### Fast-forward merge of 'maintenance' into 'stable' and apply tag -At this point it should be possible to do a fast-forward merge of 'maintenance' to 'stable' -and then apply the stable\_DMmmYYYY tag. +At this point it should be possible to do a fast-forward merge of +'maintenance' to 'stable' and then apply the stable\_DMmmYYYY tag. ### Push branches and tags +## LAMMPS Stable Update Release +After making a stable release, bugfixes from the 'develop' branch +are selectively backported to the 'maintenance' branch. This is +done with "git cherry-pick \' wherever possible. +The LAMMPS\_UPDATE define in "src/version.h" is set to "Maintenance". -## LAMMPS Stable Update Release +### Prerequesites + +When a sufficient number of bugfixes has accumulated or an urgent +or important bugfix needs to be distributed a new stable update +release is made. To make this publicly visible a pull request +is submitted that will merge 'maintenance' into 'stable'. Before +merging, set LAMMPS\_UPDATE in "src/version.h" to "Update #" with +"#" indicating the update count (1, 2, and so on). +Also draft suitable release notes under https://github.com/lammps/lammps/releases + +### Fast-forward merge of 'maintenance' into 'stable', apply tag, and publish + +Do a fast-forward merge of 'maintenance' to 'stable' and then +apply the stable\_DMmmYYYY\_update# tag and push branch and tag +to GitHub. The corresponding pull request will be automatically +closed. Example: + +``` +git checkout maintenance +git pull +git checkout stable +git pull +git merge --ff-only maintenance +git tag -s -m 'Update 2 for Stable LAMMPS version 29 August 2024' stable_29Aug2024_update2 +git push git@github.com:lammps/lammps.git --tags maintenance stable +``` + +Associate draft release notes with new tag and publish as "latest release". + +On https://ci.lammps.org/ go to "dev", "stable" and manually execute +the "update\_release" task. This will update https://docs.lammps.org/stable +and prepare a stable tarball. + +### Build and upload binary packages and source tarball to GitHub + +The build procedure is the same as for the feature releases, only +that packages are built from the 'stable' branch. diff --git a/.github/workflows/check-cpp23.yml b/.github/workflows/check-cpp23.yml index 2cd53f2208f..9a634b951f2 100644 --- a/.github/workflows/check-cpp23.yml +++ b/.github/workflows/check-cpp23.yml @@ -1,4 +1,4 @@ -# GitHub action to build LAMMPS on Linux with gcc and C++23 +# GitHub action to build LAMMPS on Linux with gcc or clang and C++23 name: "Check for C++23 Compatibility" on: @@ -11,11 +11,19 @@ on: workflow_dispatch: +concurrency: + group: ${{ github.event_name }}-${{ github.workflow }}-${{ github.ref }} + cancel-in-progress: ${{github.event_name == 'pull_request'}} + jobs: build: name: Build with C++23 support enabled if: ${{ github.repository == 'lammps/lammps' }} runs-on: ubuntu-latest + strategy: + max-parallel: 2 + matrix: + idx: [ gcc, clang ] env: CCACHE_DIR: ${{ github.workspace }}/.ccache @@ -29,8 +37,11 @@ jobs: run: | sudo apt-get update sudo apt-get install -y ccache \ - libeigen3-dev \ + clang \ libcurl4-openssl-dev \ + libeigen3-dev \ + libfftw3-dev \ + libomp-dev \ mold \ mpi-default-bin \ mpi-default-dev \ @@ -44,8 +55,8 @@ jobs: uses: actions/cache@v4 with: path: ${{ env.CCACHE_DIR }} - key: linux-cpp23-ccache-${{ github.sha }} - restore-keys: linux-cpp23-ccache- + key: linux-cpp23-ccache-${{ matrix.idx }}-${{ github.sha }} + restore-keys: linux-cpp23-ccache-${{ matrix.idx }} - name: Building LAMMPS via CMake shell: bash @@ -58,14 +69,14 @@ jobs: cmake -S cmake -B build \ -C cmake/presets/most.cmake \ -C cmake/presets/kokkos-openmp.cmake \ + -C cmake/presets/${{ matrix.idx }}.cmake \ -D CMAKE_CXX_STANDARD=23 \ - -D CMAKE_CXX_COMPILER=g++ \ - -D CMAKE_C_COMPILER=gcc \ -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \ -D CMAKE_C_COMPILER_LAUNCHER=ccache \ -D CMAKE_BUILD_TYPE=Debug \ -D CMAKE_CXX_FLAGS_DEBUG="-Og -g" \ -D DOWNLOAD_POTENTIALS=off \ + -D FFT=KISS \ -D BUILD_MPI=on \ -D BUILD_SHARED_LIBS=on \ -D BUILD_TOOLS=off \ diff --git a/.github/workflows/check-vla.yml b/.github/workflows/check-vla.yml index ab89018a3de..94e367be337 100644 --- a/.github/workflows/check-vla.yml +++ b/.github/workflows/check-vla.yml @@ -77,7 +77,7 @@ jobs: -D PKG_MDI=on \ -D PKG_MANIFOLD=on \ -D PKG_ML-PACE=on \ - -D PKG_ML-RANN=off \ + -D PKG_ML-RANN=on \ -D PKG_MOLFILE=on \ -D PKG_RHEO=on \ -D PKG_PTM=on \ diff --git a/.github/workflows/style-check.yml b/.github/workflows/style-check.yml index 7be2c4fc46c..e3567140fbb 100644 --- a/.github/workflows/style-check.yml +++ b/.github/workflows/style-check.yml @@ -35,3 +35,4 @@ jobs: make check-permissions make check-homepage make check-errordocs + make check-fmtlib diff --git a/LATTEQEQ_prntchrg/.codecov.yml b/LATTEQEQ_prntchrg/.codecov.yml new file mode 100644 index 00000000000..1bc8cfe267f --- /dev/null +++ b/LATTEQEQ_prntchrg/.codecov.yml @@ -0,0 +1,19 @@ +coverage: + precision: 2 + round: down + range: "0...100" + + status: + project: + default: on + patch: + default: on + changes: + default: off + +comment: + layout: "header, reach, diff, flags, files, footer" + behavior: default + require_changes: no + require_base: no + require_head: yes diff --git a/LATTEQEQ_prntchrg/.travis.yml b/LATTEQEQ_prntchrg/.travis.yml new file mode 100644 index 00000000000..a5de99a26a3 --- /dev/null +++ b/LATTEQEQ_prntchrg/.travis.yml @@ -0,0 +1,60 @@ +language: c + +sudo: required + +sources: + - ubuntu-toolchain-r-test + - llvm-toolchain-precise-3.6 + +os: + - linux + +before_install: + - export LATTEPATH=`pwd` + - sudo apt-get install gfortran libblas-dev liblapack-dev + - sudo apt-get install python gcc g++ curl + - cd; git clone --depth=1 https://github.com/lanl/qmd-progress.git + - cd; git clone --depth=1 https://github.com/lanl/bml.git + - cd; git clone --depth=1 https://github.com/lammps/lammps.git + - pip install --user codecov + + # Install BML, PROGRESS and LAMMPS + - cd; cd bml; CC=gcc FC=gfortran CMAKE_BUILD_TYPE=Release BLAS_VENDOR=GNU BML_OPENMP=yes BML_TESTING=no ./build.sh configure + - cd; cd bml/build; make; make install + - cd; cd qmd-progress; CC=gcc FC=gfortran PROGRESS_MPI=no PROGRESS_TESTING=yes BLAS_VENDOR=GNU CMAKE_PREFIX_PATH=~/bml/install PROGRESS_OPENMP=yes ./build.sh configure + - cd; cd qmd-progress/build; make; make install + # Lammps installation + - cd; cd lammps/lib/latte; ln -s $LATTEPATH/src/latte_c_bind.o filelink.o ; ln -s $LATTEPATH/src includelink ; ln -s $LATTEPATH liblink + - cd; cd lammps/lib/latte; cp Makefile.lammps.gfortran Makefile.lammps + - cd; cd lammps/lib/latte; echo "latte_SYSLIB += -fprofile-arcs -ftest-coverage -O0" >> Makefile.lammps + - cd; cd lammps/src/; if [[ ${LATTE_CMAKE} != yes ]]; then make yes-latte; make yes-molecule; fi + - cd; cd lammps/src/; if [[ ${LATTE_CMAKE} != yes ]]; then sed -i "s/-g -O3/-g -O3 -std=c++11/g" MAKE/Makefile.serial; fi + +before_script: + - cd; cd $LATTEPATH + +env: + - OPTIONS="CVR=ON" TEST="" CHOICES=gfort.lapack + - OPTIONS="CVR=ON PROGRESS=ON" TEST="" CHOICES=gfort.lapack + - OPTIONS="CVR=ON MAKELIB=ON lammps" TEST="_lmp" CHOICES=gfort.lapack + - LATTE_CMAKE=yes CMAKE_WITH_PROGRESS=yes + - LATTE_CMAKE=yes LAMMPS_CMAKE=yes + - LATTE_PERFORMANCE=yes TEST="" CHOICES=gfort.lapack + +script: + - cp -f -v ./makefiles/makefile.CHOICES.${CHOICES:-gfort.lapack} makefile.CHOICES + - if [[ ! ${LATTE_CMAKE} ]]; then + make ${OPTIONS} && make test${TEST}; + else + mkdir build && cd build && cmake ../cmake -DCMAKE_INSTALL_PREFIX=$HOME/latte/install -DPROGRESS=${CMAKE_WITH_PROGRESS} -DOPENMP=${CMAKE_WITH_PROGRESS} -DCMAKE_PREFIX_PATH="$HOME/bml/install;$HOME/qmd-progress/install" && make && make install && + if [[ ${LAMMPS_CMAKE} ]]; then + cd $HOME/lammps && mkdir build && cd build && cmake ../cmake -DPKG_MOLECULE=ON -DPKG_LATTE=ON -DCMAKE_PREFIX_PATH=$HOME/latte/install -DCMAKE_CXX_STANDARD=11 && make; + fi + fi + +after_success: + - bash <(curl -s https://codecov.io/bash) -v -X gcov + - codecov + +cache: + - ccache diff --git a/LATTEQEQ_prntchrg/AUTHORS b/LATTEQEQ_prntchrg/AUTHORS new file mode 100644 index 00000000000..25efd916dd5 --- /dev/null +++ b/LATTEQEQ_prntchrg/AUTHORS @@ -0,0 +1,15 @@ +Nick Bock T-1 +Josh Coe T-1 +Aditi Krishnapriyan T-1 +Matt Kroonblawd T-1 +Adam Lang T-1 +Enrique Martinez MST-8 +Sue Mniszewski CCS-3 +Christian Negre T-1 +Ed Sanville T-1 +Mitch Wood T-1 +Ping Yang T-1 +Anders Niklasson T-1 +Marc Cawkwell T-1 + +Los Alamos National Laboratory \ No newline at end of file diff --git a/LATTEQEQ_prntchrg/LICENSE_GPL-2.0 b/LATTEQEQ_prntchrg/LICENSE_GPL-2.0 new file mode 100644 index 00000000000..5bc8fb2c8f7 --- /dev/null +++ b/LATTEQEQ_prntchrg/LICENSE_GPL-2.0 @@ -0,0 +1,481 @@ + GNU LIBRARY GENERAL PUBLIC LICENSE + Version 2, June 1991 + + Copyright (C) 1991 Free Software Foundation, Inc. + 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA + Everyone is permitted to copy and distribute verbatim copies + of this license document, but changing it is not allowed. + +[This is the first released version of the library GPL. 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Here is a sample; alter the names: + + Yoyodyne, Inc., hereby disclaims all copyright interest in the + library `Frob' (a library for tweaking knobs) written by James Random Hacker. + + , 1 April 1990 + Ty Coon, President of Vice + +That's all there is to it! diff --git a/LATTEQEQ_prntchrg/MATRIX/Allocate.cu b/LATTEQEQ_prntchrg/MATRIX/Allocate.cu new file mode 100644 index 00000000000..b3817e9ec86 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/Allocate.cu @@ -0,0 +1,33 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include +#include + +void *Allocate(const char Label[], void *Pointer, size_t Size) { + void *OutPointer=realloc(Pointer, Size); + if (OutPointer==NULL) { + printf("Failed to allocate %d bytes for %s!\n", (int)Size, Label); + exit(1); + } + return OutPointer; +} + diff --git a/LATTEQEQ_prntchrg/MATRIX/CVS/Entries b/LATTEQEQ_prntchrg/MATRIX/CVS/Entries new file mode 100644 index 00000000000..c9ea1db1683 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/CVS/Entries @@ -0,0 +1,43 @@ +D/Kernels//// +/Allocate.cu/1.1/Mon Aug 15 14:21:42 2011// +/M_Add.cu/1.3/Mon Aug 15 14:21:42 2011// +/M_AddColumn.cu/1.2/Mon Aug 15 14:21:42 2011// +/M_AddIdentity.cu/1.2/Mon Aug 15 14:21:42 2011// +/M_Copy.cu/1.1/Mon Aug 15 14:21:42 2011// +/M_DeallocateLocal.cu/1.2/Mon Aug 15 14:21:42 2011// +/M_Print.cu/1.1/Mon Aug 15 14:21:42 2011// +/M_Pull.cu/1.1/Mon Aug 15 14:21:42 2011// +/M_Randomize.cu/1.1/Mon Aug 15 14:21:42 2011// +/M_Subtract.cu/1.3/Mon Aug 15 14:21:42 2011// +/M_SubtractColumn.cu/1.2/Mon Aug 15 14:21:42 2011// +/Makefile.orig/1.1/Mon Aug 15 14:21:42 2011// +/MatrixAllPrec.h/1.2/Mon Aug 15 14:21:42 2011// +/README/1.1/Mon Aug 15 14:21:42 2011// +/Test.cu/1.1/Mon Aug 15 14:21:42 2011// +/TestTrace.cu/1.1/Mon Aug 15 14:21:42 2011// +/M_CGIterate.cu/1.5/Mon Aug 15 14:21:42 2011// +/M_DotProductOfColumn.cu/1.5/Mon Aug 15 14:21:42 2011// +/M_Trace.cu/1.6/Mon Aug 15 14:21:42 2011// +/M_TraceX2.cu/1.7/Mon Aug 15 14:21:42 2011// +/test-SP2Pure.cu/1.1/Mon Aug 15 14:21:42 2011// +/F_initialize.cu/1.1/Thu Nov 3 18:25:36 2011// +/F_shutdown.cu/1.1/Thu Nov 3 18:25:45 2011// +/F_solvematrixcg.cu/1.4/Thu Nov 3 18:27:28 2011// +/F_sp2fermi.cu/1.3/Thu Nov 3 18:27:44 2011// +/F_sp2pure.cu/1.8/Thu Nov 3 18:28:04 2011// +/M_DeallocateDevice.cu/1.3/Thu Nov 3 18:30:58 2011// +/M_DotProduct.cu/1.3/Thu Nov 3 18:31:16 2011// +/M_Init.cu/1.3/Thu Nov 3 18:31:40 2011// +/M_InitWithLocal.cu/1.2/Thu Nov 3 18:32:19 2011// +/M_Initialize.cu/1.2/Thu Nov 3 18:32:36 2011// +/M_Multiply.cu/1.7/Thu Nov 3 18:32:52 2011// +/M_MultiplyScalar.cu/1.3/Thu Nov 3 18:33:05 2011// +/M_MultiplyScalarSum.cu/1.3/Thu Nov 3 18:33:18 2011// +/M_Push.cu/1.2/Thu Nov 3 18:33:36 2011// +/M_Shutdown.cu/1.2/Thu Nov 3 18:33:48 2011// +/Makefile/1.6/Thu Nov 3 18:34:08 2011// +/Matrix.h/1.9/Thu Nov 3 18:34:26 2011// +/SP2Fermi.cu/1.4/Thu Nov 3 18:34:42 2011// +/SP2Pure.cu/1.13/Thu Nov 3 18:34:54 2011// +/SolveMatrixCG.cu/1.7/Thu Nov 3 18:35:17 2011// +/TestMultiply.cu/1.1/Thu Nov 3 18:36:34 2011// diff --git a/LATTEQEQ_prntchrg/MATRIX/CVS/Repository b/LATTEQEQ_prntchrg/MATRIX/CVS/Repository new file mode 100644 index 00000000000..3e62f22ffba --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/CVS/Repository @@ -0,0 +1 @@ +latte/MATRIX diff --git a/LATTEQEQ_prntchrg/MATRIX/CVS/Root b/LATTEQEQ_prntchrg/MATRIX/CVS/Root new file mode 100644 index 00000000000..0f74b82e681 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/CVS/Root @@ -0,0 +1 @@ +/home/repository diff --git a/LATTEQEQ_prntchrg/MATRIX/F_initialize.cu b/LATTEQEQ_prntchrg/MATRIX/F_initialize.cu new file mode 100644 index 00000000000..ca294acac1f --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/F_initialize.cu @@ -0,0 +1,29 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +// Fortran interface functions +extern "C" void initialize_( int *NGPU ) { + + M_Initialize( *NGPU ); +} + diff --git a/LATTEQEQ_prntchrg/MATRIX/F_mmlatte.cu b/LATTEQEQ_prntchrg/MATRIX/F_mmlatte.cu new file mode 100644 index 00000000000..7745a6a31e6 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/F_mmlatte.cu @@ -0,0 +1,28 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern "C" void mmlatte_(int *hdim, int *tposea, int *tposeb, void *alpha, void *beta, void *amat_pointer, void *bmat_pointer, void *cmat_pointer) { + genmatmult(*hdim, *tposea, *tposeb, *((double *)alpha), *((double *)beta), (double *)amat_pointer, (double *)bmat_pointer, (double *)cmat_pointer); + } + + diff --git a/LATTEQEQ_prntchrg/MATRIX/F_mmtest.c b/LATTEQEQ_prntchrg/MATRIX/F_mmtest.c new file mode 100644 index 00000000000..1dde0db1373 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/F_mmtest.c @@ -0,0 +1,27 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern "C" void mmtest_(int *hdim, void *bo_pointer, void *h_pointer) { + runmatmult(*hdim, (double *)bo_pointer, (double *)h_pointer) + } + diff --git a/LATTEQEQ_prntchrg/MATRIX/F_mmtest.cu b/LATTEQEQ_prntchrg/MATRIX/F_mmtest.cu new file mode 100644 index 00000000000..94ff603abc4 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/F_mmtest.cu @@ -0,0 +1,27 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern "C" void mmtest_(int *hdim, void *bo_pointer, void *h_pointer) { + runmatmult(*hdim, (double *)bo_pointer, (double *)h_pointer); + } + diff --git a/LATTEQEQ_prntchrg/MATRIX/F_shutdown.cu b/LATTEQEQ_prntchrg/MATRIX/F_shutdown.cu new file mode 100644 index 00000000000..870ed83711f --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/F_shutdown.cu @@ -0,0 +1,29 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern "C" void shutdown_() { + + M_ShutDown(); +} + + diff --git a/LATTEQEQ_prntchrg/MATRIX/F_solvematrixcg.cu b/LATTEQEQ_prntchrg/MATRIX/F_solvematrixcg.cu new file mode 100644 index 00000000000..3d1e378f76e --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/F_solvematrixcg.cu @@ -0,0 +1,51 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +// The Fortran interface + +// Modified by MJC so we also send over FERMIM + +extern "C" void solve_matrix_cg_(void *bo_ptr, void *rhoup_ptr, void *rhodown_ptr, int *hdim, void *cgtol2, int *spinflag, int *prec, int *fermim) { + if (*prec==4) { +#if REALSIZE==4 + if (*spinflag) { + solve_matrix_cg((float *)rhoup_ptr, *hdim, *((float *)cgtol2), *fermim); + solve_matrix_cg((float *)rhodown_ptr, *hdim, *((float *)cgtol2), *fermim); + } + else { + solve_matrix_cg((float *)bo_ptr, *hdim, *((float *)cgtol2), *fermim); + } +#endif + } + if (*prec==8) { +#if REALSIZE==8 + if (*spinflag) { + solve_matrix_cg((double *)rhoup_ptr, *hdim, *((double *)cgtol2), *fermim); + solve_matrix_cg((double *)rhodown_ptr, *hdim, *((double *)cgtol2), *fermim); + } + else { + solve_matrix_cg((double *)bo_ptr, *hdim, *((double *)cgtol2), *fermim); + } +#endif + } +} diff --git a/LATTEQEQ_prntchrg/MATRIX/F_sp2fermi.cu b/LATTEQEQ_prntchrg/MATRIX/F_sp2fermi.cu new file mode 100644 index 00000000000..ca9c6c910f1 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/F_sp2fermi.cu @@ -0,0 +1,88 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +// Here is our fortran interface +extern "C" void sp2fermi_gpu_(void *bndfil, int *hdim, int *spinon, void *bo_pointer, void *rhoup, void *rhodown, void *maxeval, + void *h_pointer, void *hup, void *hdown, void *maxminusmin, void *chempot, int *norecs, void *signlist_pointer, void *beta_pointer, void *breaktol, int *prec) { + if (*prec==4) { +#if REALSIZE==4 + if (*spinon) { +/* sp2fermi_spin(*((float *)bndfil), *hdim, (float *)rhoup, (float *)rhodown, + *((float *)maxeval), (float *)hup, (float *)hdown, *((float *)maxminusmin), + (float *)chempot, *norecs, (float *)kbt_pointer, (float *)beta_pointer, *((float *)breaktol)); */ + } + else { + sp2fermi_nospin(*((float *)bndfil), *hdim, (float *)bo_pointer, + *((float *)maxeval), (float *)h_pointer, *((float *)maxminusmin), + (float *)chempot, *norecs, (int *)signlist_pointer, + (float *)beta_pointer, *((float *)breaktol)); + } +#endif + } + if (*prec==8) { +#if REALSIZE==8 + if (*spinon) { + /* sp2fermi_spin(*((double *)bndfil), *hdim, (double *)rhoup, (double *)rhodown, + *((double *)maxeval), (double *)hup, (double *)hdown, *((double *)maxminusmin), + (double *)chempot, *norecs, (double *)kbt_pointer, (double *)beta_pointer, *((double *)breaktol)); */ + } + else { + sp2fermi_nospin(*((double *)bndfil), *hdim, (double *)bo_pointer, + *((double *)maxeval), (double *)h_pointer, *((double *)maxminusmin), + (double *)chempot, *norecs, (int *)signlist_pointer, + (double *)beta_pointer, *((double *)breaktol)); + } +#endif + } +} + +/* +extern "C" void sp2fermi_init_(void *bndfil, int *hdim, int *spinon, void *bo_pointer, void *rhoup, void *rhodown, void *maxeval, + void *h_pointer, void *hup, void *hdown, void *maxminusmin, void *chempot, int *norecs, void *kbt_pointer, void *beta0_pointer, void *breaktol, int *prec) { + if (*prec==4) { + if (*spinon) { + sp2fermi_init_spin(*((float *)bndfil), *hdim, (float *)rhoup, (float *)rhodown, + *((float *)maxeval), (float *)hup, (float *)hdown, *((float *)maxminusmin), + (float *)chempot, *norecs, (float *)kbt_pointer, (float *)beta0_pointer, *((float *)breaktol)); + } + else { + sp2fermi_init_nospin(*((float *)bndfil), *hdim, (float *)bo_pointer, + *((float *)maxeval), (float *)h_pointer, *((float *)maxminusmin), + (float *)chempot, *norecs, (float *)kbt_pointer, (float *)beta0_pointer, *((float *)breaktol)); + } + } + if (*prec==8) { + if (*spinon) { + sp2fermi_init_spin(*((double *)bndfil), *hdim, (double *)rhoup, (double *)rhodown, + *((double *)maxeval), (double *)hup, (double *)hdown, *((double *)maxminusmin), + (double *)chempot, *norecs, (double *)kbt_pointer, (double *)beta0_pointer, *((double *)breaktol)); + } + else { + sp2fermi_init_nospin(*((double *)bndfil), *hdim, (double *)bo_pointer, + *((double *)maxeval), (double *)h_pointer, *((double *)maxminusmin), + (double *)chempot, *norecs, (double *)kbt_pointer, (double *)beta0_pointer, *((double *)breaktol)); + } + } +} +*/ + diff --git a/LATTEQEQ_prntchrg/MATRIX/F_sp2pure.cu b/LATTEQEQ_prntchrg/MATRIX/F_sp2pure.cu new file mode 100644 index 00000000000..58c46fe82fd --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/F_sp2pure.cu @@ -0,0 +1,61 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +// Here is our fortran interface +extern "C" void sp2purify_(void *bndfil, int *hdim, int *spinon, void *bo_pointer, void *rhoup, void *rhodown, void *maxeval, + void *h_pointer, void *hup, void *hdown, void *maxminusmin, int *minsp2iter, int* sp2convint, int *prec) { + if (*spinon) { + if (*prec==4) { +#if REALSIZE==4 + sp2pure_spin3(*((float *)bndfil), *hdim, (float *)rhoup, (float *)rhodown, + *((float *)maxeval), (float *)hup, (float *)hdown, + *((float *)maxminusmin), *minsp2iter, *sp2convint); +#endif + } + if (*prec==8) { +#if REALSIZE==8 + sp2pure_spin3(*((double *)bndfil), *hdim, (double *)rhoup, (double *)rhodown, + *((double *)maxeval), (double *)hup, (double *)hdown, + *((double *)maxminusmin), *minsp2iter, *sp2convint); +#endif + } + } + else { + if (*prec==4) { +#if REALSIZE==4 + sp2pure_nospin3(*((float *)bndfil), *hdim, (float *)bo_pointer, + *((float *)maxeval), (float *)h_pointer, *((float *)maxminusmin), + *minsp2iter, *sp2convint); +#endif + } + if (*prec==8) { +#if REALSIZE==8 + sp2pure_nospin3(*((double *)bndfil), *hdim, (double *)bo_pointer, + *((double *)maxeval), (double *)h_pointer, *((double *)maxminusmin), + *minsp2iter, *sp2convint); +#endif + } + } +} + + diff --git a/LATTEQEQ_prntchrg/MATRIX/Kernels/AddIdentity.cu b/LATTEQEQ_prntchrg/MATRIX/Kernels/AddIdentity.cu new file mode 100644 index 00000000000..2b1aae3df58 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/Kernels/AddIdentity.cu @@ -0,0 +1,35 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Kernels.h" + +__global__ void AddIdentityKernel(int const size, REAL *A) { + + int blocksize = gridDim.x * blockDim.x; + int first_idx = blockIdx.x * blockDim.x + threadIdx.x; + + /* Add 1's to diagonal elements */ + int idx = first_idx; + while(idx < size) { + A[idx + idx * size] += GPU_ONE ; + idx += blocksize; + } +} diff --git a/LATTEQEQ_prntchrg/MATRIX/Kernels/AddMatrix.cu b/LATTEQEQ_prntchrg/MATRIX/Kernels/AddMatrix.cu new file mode 100644 index 00000000000..db4c69aa3b4 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/Kernels/AddMatrix.cu @@ -0,0 +1,36 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Kernels.h" + +__global__ void AddMatrixKernel(int const size, REAL *A, REAL *B, REAL *C) { + + int blocksize = gridDim.x * blockDim.x; + int first_idx = blockIdx.x * blockDim.x + threadIdx.x; + + /* Add 2 matrices together element-wise */ + int idx = first_idx; + while(idx < size) { + C[idx] = A[idx] + B[idx]; + idx += blocksize; + } +} + diff --git a/LATTEQEQ_prntchrg/MATRIX/Kernels/AddVector.cu b/LATTEQEQ_prntchrg/MATRIX/Kernels/AddVector.cu new file mode 100644 index 00000000000..85c87082e50 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/Kernels/AddVector.cu @@ -0,0 +1,34 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Kernels.h" + +__global__ void AddVectorKernel(int const size, REAL k, REAL *A, REAL *B, REAL *C) { + + int idx = blockIdx.x * blockDim.x + threadIdx.x; + + /* Add a Vector to a matrix */ + if (idx < size) + C[idx] = k * A[idx] + B[idx]; + +} + + diff --git a/LATTEQEQ_prntchrg/MATRIX/Kernels/BlockTranspose.cu b/LATTEQEQ_prntchrg/MATRIX/Kernels/BlockTranspose.cu new file mode 100644 index 00000000000..dbffac165fb --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/Kernels/BlockTranspose.cu @@ -0,0 +1,38 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Kernels.h" + +__global__ void TransKernel(int const size, int AM, int AN, REAL *A, REAL *B) { + + int blocksize = gridDim.x * blockDim.x; + int idx = blockIdx.x * blockDim.x + threadIdx.x; + int newindex; + + /* Compute the transpose of A - probably very inefficient (oh well!) */ +// int idx = first_idx; + while(idx < size) { + newindex = (idx%AN)*AM + idx/AN; + B[ newindex ] = A[idx]; + idx += blocksize; + } +} + diff --git a/LATTEQEQ_prntchrg/MATRIX/Kernels/CGIterate.cu b/LATTEQEQ_prntchrg/MATRIX/Kernels/CGIterate.cu new file mode 100644 index 00000000000..33251b8643b --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/Kernels/CGIterate.cu @@ -0,0 +1,112 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Kernels.h" + +__global__ void CGIterateKernel(int const M, REAL *p0, REAL *tmpmat, REAL *r0, REAL *bo, REAL *error2_ptr) { + + REAL r0vec, p0vec, r1vec, xalpha, xbeta, error2; + + int tid = blockIdx.x * blockDim.x + threadIdx.x; + const int grid_size = blockDim.x * gridDim.x; + + // Create intermeduate sums + extern __shared__ REAL sdata[]; + sdata[threadIdx.x] = GPU_ZERO; + __syncthreads(); + + error2=GPU_ZERO; + + int i = tid; + while (i < M) { + + r0vec = GPU_ZERO; + p0vec = GPU_ZERO; + r1vec = GPU_ZERO; + + for (int offset=i*M; offsetGPU_ZERO) xalpha = r0vec/p0vec; + else xalpha=GPU_ZERO; + + for (int offset=i*M; offsetGPU_ZERO) xbeta = r1vec/r0vec; + else xbeta=GPU_ZERO; + + for (int offset=i*M; offset2) { + if (i==0) intermediate_sums[sum_index][active_threads]=0.0; + if (i==1) intermediate_sums[sum_index][active_threads+1]=0.0; + __syncthreads(); + active_threads=active_threads/2+1; + + j=idx; + if (j +// __global__ void +// foo( T* g_idata, T* g_odata) +// { +// // Shared mem size is determined by the host app at run time +// extern __shared__ T sdata[]; +// ... +// doStuff(sdata); +// ... +// } +// +// With this +// template +// __global__ void +// foo( T* g_idata, T* g_odata) +// { +// // Shared mem size is determined by the host app at run time +// SharedMemory smem; +// T* sdata = smem.getPointer(); +// ... +// doStuff(sdata); +// ... +// } +//**************************************************************************** + +// This is the un-specialized struct. Note that we prevent instantiation of this +// struct by putting an undefined symbol in the function body so it won't compile. +template +struct SharedMemory +{ + // Ensure that we won't compile any un-specialized types + __device__ T* getPointer() { + extern __device__ void error(void); + error(); + return NULL; + } +}; + +// Following are the specializations for the following types. +// int, uint, char, uchar, short, ushort, long, ulong, bool, float, and double +// One could also specialize it for user-defined types. + +template <> +struct SharedMemory +{ + __device__ int* getPointer() { extern __shared__ int s_int[]; return s_int; } +}; + +template <> +struct SharedMemory +{ + __device__ unsigned int* getPointer() { extern __shared__ unsigned int s_uint[]; return s_uint; } +}; + +template <> +struct SharedMemory +{ + __device__ char* getPointer() { extern __shared__ char s_char[]; return s_char; } +}; + +template <> +struct SharedMemory +{ + __device__ unsigned char* getPointer() { extern __shared__ unsigned char s_uchar[]; return s_uchar; } +}; + +template <> +struct SharedMemory +{ + __device__ short* getPointer() { extern __shared__ short s_short[]; return s_short; } +}; + +template <> +struct SharedMemory +{ + __device__ unsigned short* getPointer() { extern __shared__ unsigned short s_ushort[]; return s_ushort; } +}; + +template <> +struct SharedMemory +{ + __device__ long* getPointer() { extern __shared__ long s_long[]; return s_long; } +}; + +template <> +struct SharedMemory +{ + __device__ unsigned long* getPointer() { extern __shared__ unsigned long s_ulong[]; return s_ulong; } +}; + +template <> +struct SharedMemory +{ + __device__ bool* getPointer() { extern __shared__ bool s_bool[]; return s_bool; } +}; + +template <> +struct SharedMemory +{ + __device__ float* getPointer() { extern __shared__ float s_float[]; return s_float; } +}; + +template <> +struct SharedMemory +{ + __device__ double* getPointer() { extern __shared__ double s_double[]; return s_double; } +}; + + +#endif //_SHAREDMEM_H_ diff --git a/LATTEQEQ_prntchrg/MATRIX/Kernels/SubtractMatrix.cu b/LATTEQEQ_prntchrg/MATRIX/Kernels/SubtractMatrix.cu new file mode 100644 index 00000000000..b992ed0fd52 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/Kernels/SubtractMatrix.cu @@ -0,0 +1,36 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Kernels.h" + +__global__ void SubtractMatrixKernel(int const size, REAL *A, REAL *B, REAL *C) { + + int blocksize = gridDim.x * blockDim.x; + int first_idx = blockIdx.x * blockDim.x + threadIdx.x; + + /* Subtract 2 matrices */ + int idx = first_idx; + while(idx < size) { + C[idx] = A[idx] - B[idx]; + idx += blocksize; + } +} + diff --git a/LATTEQEQ_prntchrg/MATRIX/Kernels/SubtractVector.cu b/LATTEQEQ_prntchrg/MATRIX/Kernels/SubtractVector.cu new file mode 100644 index 00000000000..1677c131b2b --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/Kernels/SubtractVector.cu @@ -0,0 +1,34 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Kernels.h" + +__global__ void SubtractVectorKernel(int const size, REAL k, REAL *A, REAL *B, REAL *C) { + + int idx = blockIdx.x * blockDim.x + threadIdx.x; + + /* Subtract a vector */ + if (idx < size) + C[idx] = k * A[idx] - B[idx]; + +} + + diff --git a/LATTEQEQ_prntchrg/MATRIX/M_Add.cu b/LATTEQEQ_prntchrg/MATRIX/M_Add.cu new file mode 100644 index 00000000000..0f589584496 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_Add.cu @@ -0,0 +1,34 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +void M_Add(Matrix A, Matrix B, Matrix C) { + + int msize = A.DM * A.DN; + int size = msize >> 1; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + cudaSetDevice(0); + + AddMatrixKernel<<>>(msize, A.Device[0], B.Device[0], C.Device[0]); + +} diff --git a/LATTEQEQ_prntchrg/MATRIX/M_AddColumn.cu b/LATTEQEQ_prntchrg/MATRIX/M_AddColumn.cu new file mode 100644 index 00000000000..9b0b593dc11 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_AddColumn.cu @@ -0,0 +1,33 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +void M_AddColumn(REAL k, int i, Matrix A, Matrix B, Matrix C) { + + int size = A.M; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + cudaSetDevice(0); + + AddVectorKernel<<>>(size, k, &A.Device[0][i*A.DM], &B.Device[0][i*B.DM], &C.Device[0][i*C.DM]); + +} diff --git a/LATTEQEQ_prntchrg/MATRIX/M_AddIdentity.cu b/LATTEQEQ_prntchrg/MATRIX/M_AddIdentity.cu new file mode 100644 index 00000000000..90023f4a44c --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_AddIdentity.cu @@ -0,0 +1,32 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +void M_AddIdentity(Matrix A) { + + int size = A.DM; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + AddIdentityKernel<<>>(size, A.Device[0]); + +} + diff --git a/LATTEQEQ_prntchrg/MATRIX/M_Assemble.cu b/LATTEQEQ_prntchrg/MATRIX/M_Assemble.cu new file mode 100644 index 00000000000..bec0487f00c --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_Assemble.cu @@ -0,0 +1,101 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern int ndevices; +extern int nblocks; +extern cudaStream_t stream[]; +extern cudaEvent_t event[]; + +// Assemble part of matrix for all GPUs +void M_AssembleMgpu(Matrix A, Matrix A2, int sub) { + + // Size is N * sub + int size = A.DN * sub; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + int cdev; + + // Save current device + cudaGetDevice(&cdev); + +/* + printf("N = %d sub = %d nblocks = %d\n", A.DN, sub, nblocks); + printf("size = %d blockCount = %d \n", size, blockCount); +*/ + + // Do all blocks for each GPU + for (int d = 0; d < ndevices; ++d) { + + cudaSetDevice(d); + for (int b = d; b < nblocks; b += ndevices) { + + MatrixAssembleKernel<<>>(size, A.DN, A.Device[d]+b*size, A2.Device[d]+b*size, nblocks, sub); + + } + + } + + // Wait till all reassembles are done + M_Wait(); + + // Reset device + cudaSetDevice(cdev); + +} + +// Assemble part of a matrix for a single GPU +void M_AssembleMgpu(Matrix A, Matrix A2, int sub, int d) { + + // Size is N * sub + int size = A.DN * sub; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + +// printf("N = %d sub = %d nblocks = %d\n", A.DN, sub, nblocks); +// printf("size = %d blockCount = %d \n", size, blockCount); + +/* if ( d == 0 ) { + M_Pull(A2); + + printf("\n A2 = \n"); + for (int i = 0; i < A2.M; i++) { + for (int j = 0; j < A2.N; j++) { + printf("%18.9f ", A2.Local[i*A2.M+j]); + } + printf("\n"); + } + printf("\n"); + } */ + + + for (int b = d; b < nblocks; b += ndevices) { + +// printf("b = %d \n", b); + + MatrixAssembleKernel<<>>(size, A.DN, A.Device[d]+b*size, A2.Device[d]+b*size, nblocks, sub); + + } + +} + + + diff --git a/LATTEQEQ_prntchrg/MATRIX/M_CGIterate.cu b/LATTEQEQ_prntchrg/MATRIX/M_CGIterate.cu new file mode 100644 index 00000000000..989971c7626 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_CGIterate.cu @@ -0,0 +1,54 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +REAL M_CGIterate(Matrix bo, Matrix p0, Matrix tmpmat, Matrix r0) { + + REAL error2=0.0; + + // Size is N + int size = bo.DM; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + int smemSize = NUM_THREADS * sizeof(REAL); + REAL *device_error2; + REAL *local_error2 = (REAL*)malloc(blockCount * sizeof(REAL)); + + cudaMalloc(&device_error2, blockCount * sizeof(REAL)); + + cudaSetDevice(0); + + CGIterateKernel<<>>(bo.DM, p0.Device[0], tmpmat.Device[0], r0.Device[0], bo.Device[0], device_error2); + + // Copy to local variable + cudaThreadSynchronize(); + cudaMemcpy(local_error2, device_error2, blockCount *sizeof(REAL), cudaMemcpyDeviceToHost); + cudaFree(device_error2); + + for (int i = 0; i < blockCount; i++) { + //printf ("i = %d local_error2 = %f\n", i, local_error2[i]); + error2 += local_error2[i]; + } + + free(local_error2); + + return error2; +} diff --git a/LATTEQEQ_prntchrg/MATRIX/M_Copy.cu b/LATTEQEQ_prntchrg/MATRIX/M_Copy.cu new file mode 100644 index 00000000000..730a97e2475 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_Copy.cu @@ -0,0 +1,51 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern int ndevices; + +void M_Copy(Matrix A, Matrix B) { + + cudaSetDevice(0); + + cudaMemcpy(B.Device[0], A.Device[0], A.DM*A.DN*sizeof(REAL), cudaMemcpyDeviceToDevice); + +} + +void M_CopyMgpu(Matrix A, Matrix B) { + + int cdev; + + // Get current device + cudaGetDevice(&cdev); + + // On all GPUs + for (int d = 0; d < ndevices; ++d) { + + cudaSetDevice(d); + + cudaMemcpy(B.Device[d], A.Device[d], A.DM*A.DN*sizeof(REAL), cudaMemcpyDeviceToDevice); + } + + // Restore device + cudaSetDevice(cdev); +} diff --git a/LATTEQEQ_prntchrg/MATRIX/M_DeallocateDevice.cu b/LATTEQEQ_prntchrg/MATRIX/M_DeallocateDevice.cu new file mode 100644 index 00000000000..3997b90989b --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_DeallocateDevice.cu @@ -0,0 +1,41 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" +extern int ndevices; + +void M_DeallocateDevice(Matrix &A) { + + int cdev; + + // Get current device + cudaGetDevice(&cdev); + + for (int i =0; i < ndevices; i++) { + + cudaSetDevice(i); + if (A.Device[i]!=NULL) + cudaFree(A.Device[i]); + } + + // Restore device + cudaSetDevice(cdev); +} diff --git a/LATTEQEQ_prntchrg/MATRIX/M_DeallocateLocal.cu b/LATTEQEQ_prntchrg/MATRIX/M_DeallocateLocal.cu new file mode 100644 index 00000000000..5f37f61e068 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_DeallocateLocal.cu @@ -0,0 +1,29 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +void M_DeallocateLocal(Matrix &A) { + + if (A.Local!=NULL) + free(A.Local); + +} diff --git a/LATTEQEQ_prntchrg/MATRIX/M_DotProduct.cu b/LATTEQEQ_prntchrg/MATRIX/M_DotProduct.cu new file mode 100644 index 00000000000..348a144a04a --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_DotProduct.cu @@ -0,0 +1,39 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern cublasHandle_t* handle; + +REAL M_DotProduct(Matrix A, Matrix B) { + +REAL dvalue; + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSdot(handle[0], A.DN*A.DM, A.Device[0], ONE, B.Device[0], ONE, &dvalue); +#elif REALSIZE==8 + cublasDdot(handle[0], A.DN*A.DM, A.Device[0], ONE, B.Device[0], ONE, &dvalue); +#endif + + return dvalue; +} diff --git a/LATTEQEQ_prntchrg/MATRIX/M_DotProductOfColumn.cu b/LATTEQEQ_prntchrg/MATRIX/M_DotProductOfColumn.cu new file mode 100644 index 00000000000..133c1c4f635 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_DotProductOfColumn.cu @@ -0,0 +1,52 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +REAL M_DotProductOfColumn(int i, Matrix A, Matrix B) { + + REAL dot=ZERO; + + // M/2 + int size = A.M >> 1; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + int smemSize = NUM_THREADS * sizeof(REAL); + REAL *device_dot; + REAL *local_dot = (REAL*)malloc(blockCount * sizeof(REAL)); + + cudaMalloc(&device_dot, blockCount * sizeof(REAL)); + + cudaSetDevice(0); + + FastDotProductKernel<<>>(A.M, &A.Device[0][i*A.DM], &B.Device[0][i*B.DM], device_dot); + + // Copy to local variable + cudaThreadSynchronize(); + cudaMemcpy(local_dot, device_dot, blockCount * sizeof(REAL), cudaMemcpyDeviceToHost); + cudaFree(device_dot); + + for (int i = 0; i < blockCount; i++) + dot += local_dot[i]; + + free(local_dot); + + return dot; +} diff --git a/LATTEQEQ_prntchrg/MATRIX/M_Init.cu b/LATTEQEQ_prntchrg/MATRIX/M_Init.cu new file mode 100644 index 00000000000..0298617f8e4 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_Init.cu @@ -0,0 +1,112 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern int ndevices; +extern int nblocks; + +void M_Init(Matrix &A, int M, int N) { + + int Npad; + int cdev; + int PadSize; + // Get current device + cudaGetDevice(&cdev); + + A.M=M; + A.N=N; + + /* If we have 1 block we can use our optimal padding scheme. Also, since + our optimal paddings are always divisible by 2, we can use them when + we run with 2 blocks. On the other hand, if there's more than two it is + essential to make sure the dimensions are an integer multiple of the + number of blocks */ + + PadSize = nblocks*16; + + +// if ( nblocks <= 2 ) { + + if (sizeof(REAL) == 8) { + + // double precision case - multiples of 64 best + + if (N <= 736) { + + //Npad = N; + + Npad = nblocks*((N-1)/nblocks + 1); + + } else if ( N > 736 ) { + + Npad = PadSize*((N-1)/PadSize + 1); + + } + + } + + if (sizeof(REAL) == 4) { + + // Single precision dimensions + + if (N <= 448) { + + Npad = nblocks*((N-1)/nblocks + 1); + + } else if ( N > 448 ) { + + Npad = PadSize*((N - 1)/PadSize + 1); + + } + + } + +// } else if ( nblocks > 2 ) { + +// Npad = nblocks*((N - 1)/nblocks + 1); + + // printf("%d %d %d\n", nblocks, N, Npad); + +// } + +// Npad = N; + + A.DN = Npad; + A.DM = A.DN*M/N; + +// printf("Init: %d %d %d %d %d \n", M, N, Npad, A.DM, A.DN); + + // Matrix on CPU + A.Local=(REAL *)Allocate("Matrix", NULL, A.M*A.N*sizeof(REAL)); + memset(A.Local, '\0', A.M*A.N*sizeof(REAL)); + + // Matrix on GPUs + for (int d = 0; d < ndevices; d++) { + cudaSetDevice(d); + cudaMalloc((void **)&A.Device[d], A.DM*A.DN*sizeof(REAL)); + cudaMemset(A.Device[d], '\0', A.DM*A.DN*sizeof(REAL)); + } + + // Restore device + cudaSetDevice(cdev); + +} diff --git a/LATTEQEQ_prntchrg/MATRIX/M_InitWithLocal.cu b/LATTEQEQ_prntchrg/MATRIX/M_InitWithLocal.cu new file mode 100644 index 00000000000..b9e266e8deb --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_InitWithLocal.cu @@ -0,0 +1,104 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern int ndevices; +extern int nblocks; + +void M_InitWithLocal(Matrix &A, REAL *Local, int M, int N) { + + int Mpad, Npad; + int cdev; + int PadSize; + // Get current device + cudaGetDevice(&cdev); + + A.M=M; + A.N=N; + + PadSize = nblocks*16; + +// if ( nblocks <= 2 ) { + + if ( sizeof(REAL) == 8) { + + // double precision case - multiples of 64 best + + if (N <= 736) { + + Npad = nblocks*((N-1)/nblocks + 1); + + } else if ( N > 736 ) { + + Npad = PadSize*((N-1)/PadSize + 1); + + } + + } + + if (sizeof(REAL) == 4) { + + // Single precision dimensions + + if (N <= 448) { + + Npad = nblocks*((N-1)/nblocks + 1); + + } else if ( N > 448 ) { + + Npad = PadSize*((N-1)/PadSize + 1); + + } + + + } + + + +// } else if ( nblocks > 2) { + + +// Npad = nblocks*((N - 1)/nblocks + 1); + +// printf("%d %d %d\n", nblocks, N, Npad); + +// } + +// Npad = N; + + A.DN = Npad; + A.DM = A.DN*M/N; + +// printf("InitWithLocal: %d %d %d %d \n", M, Mpad, A.DM, A.DN); + + + A.Local=Local; + + for (int d = 0; d < ndevices; d++) { + cudaSetDevice(d); + cudaMalloc((void **)&A.Device[d], A.DM*A.DN*sizeof(REAL)); + cudaMemset(A.Device[d], '\0', A.DM*A.DN*sizeof(REAL)); + } + + // Restore device + cudaSetDevice(cdev); +} diff --git a/LATTEQEQ_prntchrg/MATRIX/M_Initialize.cu b/LATTEQEQ_prntchrg/MATRIX/M_Initialize.cu new file mode 100644 index 00000000000..393969550aa --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_Initialize.cu @@ -0,0 +1,112 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include +#include + +#include "Matrix.h" + +// CUBLAS handle - required +cublasHandle_t *handle; +int maxdevices; +int ndevices; +int nblocks; +cudaStream_t stream[MAX_GPUS]; +cudaEvent_t event[MAX_GPUS]; + +void M_Initialize( int NGPU ) { + + cublasStatus_t status; + + // Get number of GPUs + cudaGetDeviceCount(&maxdevices); + + // Number of devices being used + ndevices = NGPU; +// fprintf(stdout, "Number of GPUs = %d \n", ndevices); + + // Number of blocks to spit up matrix into + + // Having the number of blocks = number of devices is usually a safe bet + + nblocks = 1*ndevices ; + + + // Allow GPU 0 to access other GPUs + if (ndevices > 1) { + int accessible = 0; + for (int d = 0; d < ndevices; d++) { + for (int d2 = 0; d2 < ndevices; d2++) { + // printf("%d %d\n", d, d2); + + if (d == d2) continue; + +// printf("2 %d %d\n", d, d2); + cudaDeviceCanAccessPeer(&accessible, d, d2); +// printf("2 %d %d %d\n", d, d2, accessible); +// if (accessible == 0) { + if (accessible) { + cudaSetDevice(d); + cudaDeviceEnablePeerAccess(d2, 0); +// printf("GPU %d can access GPU %d\n", d, d2); + } + } + } + } + + // Create and assign steams and events + for (int d = 0; d < ndevices; ++d) { + cudaSetDevice(d); + cudaStreamCreate(&stream[d]); + cudaEventCreate(&event[d]); + } + cudaSetDevice(0); + + // Initialize per GPU with it's own handle + // Associate steam with handle + handle = (cublasHandle_t*)malloc(ndevices * sizeof(cublasHandle_t)); + for (int d = 0; d < ndevices; ++d) { + cudaSetDevice(d); + + status=cublasCreate(&(handle[d])); + if (status!=CUBLAS_STATUS_SUCCESS) { + if (status==CUBLAS_STATUS_ALLOC_FAILED) { + printf("Could not allocate resources for GPU %d!\n", d); + } + printf("CuBLAS init failedfor GPU %d!\n", d); + exit(-1); + } + + // Associate stream with cublas handle + cublasSetStream(handle[d], stream[d]); + } + + // Create and assign steams and events +/* for (int d = 0; d < ndevices; ++d) { + cudaSetDevice(d); + cudaStreamCreate(&stream[d]); + cudaEventCreate(&event[d]); + } */ + + cudaSetDevice(0); + +} + diff --git a/LATTEQEQ_prntchrg/MATRIX/M_Multiply.cu b/LATTEQEQ_prntchrg/MATRIX/M_Multiply.cu new file mode 100644 index 00000000000..60fa8c793e2 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_Multiply.cu @@ -0,0 +1,222 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern cublasHandle_t* handle; +extern int ndevices; +extern int nblocks; +extern cudaStream_t stream[]; +extern cudaEvent_t event[]; + +// Matrix multiplication on multiple GPUs +void M_MultiplyMgpu(REAL *scalar1, Matrix A, Matrix B, REAL *scalar2, Matrix C) { + + int idevice = 0; // GPU 0 + int cdev; + int ks; + int iblock1, iblock2; // indices for blocks to multiply + int oblock; // index for output block + int kblock, kpblock; // which sub-block + int sub = A.DN / nblocks; // size of each block + + // Save current device + cudaGetDevice(&cdev); + + //printf("DN = %d nblocks = %d sub = %d\n", A.DN, nblocks, sub); + kblock = 0; + ks = 0; + + for (int k = 0; k < nblocks; k++) { + kpblock = 0; + + for (int kp = 0; kp < nblocks; kp++) { + + iblock1 = kblock * A.DN; + iblock2 = kpblock * A.DN; + +// oblock = kp * sub * sub + k * A.DN * sub; + + oblock = kp * sub + k * A.DN * sub; + + idevice = k % ndevices; + cudaSetDevice(idevice); + + +// printf("idevice = %d iblock1 = %d iblock2 = %d oblock = %d\n", idevice, iblock1, iblock2, oblock); + + cublasSetStream(handle[idevice], stream[idevice]); + + // Multiply - results in sub x sub block +#if REALSIZE==4 + +cublasSgemm(handle[idevice], CUBLAS_OP_T, CUBLAS_OP_N, sub, sub, A.DN, scalar1, B.Device[idevice]+iblock2, B.DN, A.Devic\ +e[idevice]+iblock1, A.DN, scalar2, C.Device[idevice]+oblock, C.DN); + +#elif REALSIZE==8 + + cublasDgemm(handle[idevice], CUBLAS_OP_T, CUBLAS_OP_N, sub, sub, A.DN, scalar1, B.Device[idevice]+iblock2, B.DN, A.Device[idevice]+iblock1, A.DN, scalar2, C.Device[idevice]+oblock, C.DN); + +#endif + + ks++; + kpblock += sub; + } + + kblock += sub; + } + +/* + // Assemble piece on each device + for (int d = 0; d < ndevices; ++d) { + cudaSetDevice(d); + M_AssembleMgpu(C, C2, sub, d); + } + + // Add x0 back in for each device + for (int d = 0; d < ndevices; ++d) { + cudaSetDevice(d); + M_MultiplyScalarSumMgpu(scalar2, A, C, d); + } */ + + + // Wait for devices and streams to finish + M_Wait(); + + // Restore device + cudaSetDevice(cdev); +} + + +void M_Multiply(Matrix A, Matrix B, Matrix C) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ZERO, C.Device[0], C.DM); +#elif REALSIZE==8 + cublasDgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ZERO, C.Device[0], C.DM); +#endif + +} + +void M_Multiply3(Matrix A, Matrix B, Matrix C) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ONE, C.Device[0], C.DM); +#elif REALSIZE==8 + cublasDgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ONE, C.Device[0], C.DM); +#endif + +} + +void M_MultiplyTranspose(Matrix A, Matrix B, Matrix C) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSgemm(handle[0], CUBLAS_OP_T, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ZERO, C.Device[0], C.DM); +#elif REALSIZE==8 + cublasDgemm(handle[0], CUBLAS_OP_T, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ZERO, C.Device[0], C.DM); +#endif + +} + +void M_Multiply(REAL *scalar1, Matrix A, Matrix B, REAL *scalar2, Matrix C) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, scalar1, A.Device[0], A.DM, B.Device[0], B.DM, scalar2, C.Device[0], C.DM); +#elif REALSIZE==8 + cublasDgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, scalar1, A.Device[0], A.DM, B.Device[0], B.DM, scalar2, C.Device[0], C.DM); +#endif + +} + +void M_Multiply(int tposea, int tposeb, REAL *alpha, Matrix A, Matrix B, REAL *beta, Matrix C) { + + cudaSetDevice(0); + +// printf("tposea = %d tposeb = %d \n", tposea, tposeb); + if (tposea == 0 && tposeb == 0 ) { + cublasDgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, alpha, + A.Device[0], A.DM, B.Device[0], B.DM, beta, C.Device[0], C.DM); + } else if (tposea == 1 && tposeb == 0 ) { + cublasDgemm(handle[0], CUBLAS_OP_T, CUBLAS_OP_N, A.DM, B.DN, A.DN, alpha, + A.Device[0], A.DM, B.Device[0], B.DM, beta, C.Device[0], C.DM); + } else if (tposea == 0 && tposeb == 1 ) { + cublasDgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_T, A.DM, B.DN, A.DN, alpha, + A.Device[0], A.DM, B.Device[0], B.DM, beta, C.Device[0], C.DM); + } + +} + +void M_Multiply(REAL k, Matrix A, Matrix B) { + + int msize = A.DM * A.DN; + int size = msize >> 1; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + MultiplyScalarMatrixKernel<<>>(msize, k, A.Device[0], B.Device[0]); + +} + +void M_MultiplyAdd(REAL k, Matrix A, REAL k2, Matrix B, Matrix C) { + + int size = A.DM * A.DN; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + MultiplyScalarMatrixAddKernel<<>>(size, k, A.Device[0], k2, B.Device[0], C.Device[0]); +} + +void M_MultiplyAdd(REAL k, Matrix A, Matrix B, Matrix C) { + + int size = A.DM * A.DN; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + cudaSetDevice(0); + + MultiplyScalarMatrixAddMatrixKernel<<>>(size, k, A.Device[0], B.Device[0], C.Device[0]); +} + +void M_MultiplySub(REAL k, Matrix A, REAL k2, Matrix B, Matrix C) { + + int size = A.DM * A.DN; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + cudaSetDevice(0); + + MultiplyScalarMatrixSubKernel<<>>(size, k, A.Device[0], k2, B.Device[0], C.Device[0]); +} + +void M_MultiplySub(REAL k, Matrix A, Matrix B, Matrix C) { + + int size = A.DM * A.DN; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + cudaSetDevice(0); + + MultiplyScalarMatrixSubMatrixKernel<<>>(size, k, A.Device[0], B.Device[0], C.Device[0]); +} + diff --git a/LATTEQEQ_prntchrg/MATRIX/M_Multiply.cu.MJC b/LATTEQEQ_prntchrg/MATRIX/M_Multiply.cu.MJC new file mode 100644 index 00000000000..c1b73eeb23d --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_Multiply.cu.MJC @@ -0,0 +1,213 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern cublasHandle_t* handle; +extern int ndevices; +extern int nblocks; +extern cudaStream_t stream[]; +extern cudaEvent_t event[]; + +// Matrix multiplication on multiple GPUs +void M_MultiplyMgpu(REAL *scalar1, Matrix A, Matrix B, REAL *scalar2, Matrix C, Matrix C2) { + + int idevice = 0; // GPU 0 + int cdev; + int ks; + int iblock1, iblock2; // indices for blocks to multiply + int oblock; // index for output block + int kblock, kpblock; // which sub-block + int sub = A.DN / nblocks; // size of each block + Matrix SubBlock1, SubBlock2, SubBlock2T; + + // Save current device + cudaGetDevice(&cdev); + + + //printf("DN = %d nblocks = %d sub = %d\n", A.DN, nblocks, sub); + kblock = 0; + ks = 0; + + M_Init(SubBlock1, A.DM/nblocks, A.DN); + M_Init(SubBlock2, A.DM/nblocks, A.DN); + M_Init(SubBlock2T, A.DM, A.DN/nblocks); + + for (int k = 0; k < nblocks; k++) { + kpblock = 0; + + for (int kp = 0; kp < nblocks; kp++) { + + iblock1 = kblock * A.DN; + iblock2 = kpblock * A.DN; + + oblock = kp * sub * sub + k * A.DN * sub; + + idevice = k % ndevices; + cudaSetDevice(idevice); + + + + M_SubCopy(A.DM*A.DN/nblocks, iblock1, A, SubBlock1, idevice); + M_SubCopy(A.DM*A.DN/nblocks, iblock2, B, SubBlock2, idevice); + + M_TransBlk2(SubBlock2.DM*SubBlock2.DN, SubBlock2, SubBlock2T, idevice); + +// printf("idevice = %d iblock1 = %d iblock2 = %d oblock = %d\n", idevice, iblock1, iblock2, oblock); + + // Multiply - results in sub x sub block +#if REALSIZE==4 + cublasSgemm(handle[idevice], CUBLAS_OP_N, CUBLAS_OP_T, sub, sub, A.DN, scalar1, &A.Device[idevice]+iblock1, sub, B.Device[idevice]+iblock2, sub, &ZERO, C2.Device[idevice]+oblock, sub); +#elif REALSIZE==8 + cublasSetStream(handle[idevice], stream[idevice]); + cublasDgemm(handle[idevice], CUBLAS_OP_N, CUBLAS_OP_N, sub, sub, A.DN, scalar1, SubBlock2T.Device[idevice], sub, SubBlock1.Device[idevice], A.DN, &ZERO, C2.Device[idevice]+oblock, sub); +#endif + + ks++; + kpblock += sub; + } + + kblock += sub; + } + + // Assemble piece on each device + for (int d = 0; d < ndevices; ++d) { + cudaSetDevice(d); + M_AssembleMgpu(C, C2, sub, d); + } + + // Add x0 back in for each device + for (int d = 0; d < ndevices; ++d) { + cudaSetDevice(d); + M_MultiplyScalarSumMgpu(scalar2, A, C, d); + } + + // Wait for devices and streams to finish + M_Wait(); + + M_DeallocateDevice(SubBlock1); + M_DeallocateDevice(SubBlock2); + M_DeallocateDevice(SubBlock2T); + M_DeallocateLocal(SubBlock1); + M_DeallocateLocal(SubBlock2); + M_DeallocateLocal(SubBlock2T); + + // Restore device + cudaSetDevice(cdev); +} + + +void M_Multiply(Matrix A, Matrix B, Matrix C) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ZERO, C.Device[0], C.DM); +#elif REALSIZE==8 + cublasDgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ZERO, C.Device[0], C.DM); +#endif + +} + +void M_Multiply3(Matrix A, Matrix B, Matrix C) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ONE, C.Device[0], C.DM); +#elif REALSIZE==8 + cublasDgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ONE, C.Device[0], C.DM); +#endif + +} + +void M_MultiplyTranspose(Matrix A, Matrix B, Matrix C) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSgemm(handle[0], CUBLAS_OP_T, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ZERO, C.Device[0], C.DM); +#elif REALSIZE==8 + cublasDgemm(handle[0], CUBLAS_OP_T, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ZERO, C.Device[0], C.DM); +#endif + +} + +void M_Multiply(REAL *scalar1, Matrix A, Matrix B, REAL *scalar2, Matrix C) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, scalar1, A.Device[0], A.DM, B.Device[0], B.DM, scalar2, C.Device[0], C.DM); +#elif REALSIZE==8 + cublasDgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, scalar1, A.Device[0], A.DM, B.Device[0], B.DM, scalar2, C.Device[0], C.DM); +#endif + +} + +void M_Multiply(REAL k, Matrix A, Matrix B) { + + int msize = A.DM * A.DN; + int size = msize >> 1; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + MultiplyScalarMatrixKernel<<>>(msize, k, A.Device[0], B.Device[0]); + +} + +void M_MultiplyAdd(REAL k, Matrix A, REAL k2, Matrix B, Matrix C) { + + int size = A.DM * A.DN; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + MultiplyScalarMatrixAddKernel<<>>(size, k, A.Device[0], k2, B.Device[0], C.Device[0]); +} + +void M_MultiplyAdd(REAL k, Matrix A, Matrix B, Matrix C) { + + int size = A.DM * A.DN; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + cudaSetDevice(0); + + MultiplyScalarMatrixAddMatrixKernel<<>>(size, k, A.Device[0], B.Device[0], C.Device[0]); +} + +void M_MultiplySub(REAL k, Matrix A, REAL k2, Matrix B, Matrix C) { + + int size = A.DM * A.DN; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + cudaSetDevice(0); + + MultiplyScalarMatrixSubKernel<<>>(size, k, A.Device[0], k2, B.Device[0], C.Device[0]); +} + +void M_MultiplySub(REAL k, Matrix A, Matrix B, Matrix C) { + + int size = A.DM * A.DN; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + cudaSetDevice(0); + + MultiplyScalarMatrixSubMatrixKernel<<>>(size, k, A.Device[0], B.Device[0], C.Device[0]); +} + diff --git a/LATTEQEQ_prntchrg/MATRIX/M_Multiply.cu.MJC2 b/LATTEQEQ_prntchrg/MATRIX/M_Multiply.cu.MJC2 new file mode 100644 index 00000000000..ac55ad7ac0b --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_Multiply.cu.MJC2 @@ -0,0 +1,209 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern cublasHandle_t* handle; +extern int ndevices; +extern int nblocks; +extern cudaStream_t stream[]; +extern cudaEvent_t event[]; + +// Matrix multiplication on multiple GPUs +void M_MultiplyMgpu(REAL *scalar1, Matrix A, Matrix B, REAL *scalar2, Matrix C, Matrix C2) { + + int idevice = 0; // GPU 0 + int cdev; + int ks; + int iblock1, iblock2; // indices for blocks to multiply + int oblock; // index for output block + int kblock, kpblock; // which sub-block + int sub = A.DN / nblocks; // size of each block +// Matrix SubBlock1, SubBlock2T; + + // Save current device + cudaGetDevice(&cdev); + + //printf("DN = %d nblocks = %d sub = %d\n", A.DN, nblocks, sub); + kblock = 0; + ks = 0; + +// M_Init(SubBlock1, A.DM/nblocks, A.DN); +// M_Init(SubBlock2T, A.DM/nblocks, A.DN); + + for (int k = 0; k < nblocks; k++) { + kpblock = 0; + + for (int kp = 0; kp < nblocks; kp++) { + + iblock1 = kblock * A.DN; + iblock2 = kpblock * A.DN; + + oblock = kp * sub * sub + k * A.DN * sub; + + idevice = k % ndevices; + cudaSetDevice(idevice); + +// M_SubCopy(A.DM*A.DN/nblocks, iblock1, A, SubBlock1, idevice); +// M_SubCopyT(A.DM*A.DN/nblocks, iblock2, B, SubBlock2T, idevice); + +// printf("idevice = %d iblock1 = %d iblock2 = %d oblock = %d\n", idevice, iblock1, iblock2, oblock); + + // Multiply - results in sub x sub block +#if REALSIZE==4 + cublasSgemm(handle[idevice], CUBLAS_OP_N, CUBLAS_OP_T, sub, sub, A.DN, scalar1, &A.Device[idevice]+iblock1, sub, B.Device[idevice]+iblock2, sub, &ZERO, C2.Device[idevice]+oblock, sub); +#elif REALSIZE==8 + cublasSetStream(handle[idevice], stream[idevice]); +// cublasDgemm(handle[idevice], CUBLAS_OP_N, CUBLAS_OP_N, sub, sub, A.DN, scalar1, SubBlock2T.Device[idevice], sub, SubBlock1.Device[idevice], A.DN, &ZERO, C2.Device[idevice]+oblock, sub); +// cublasDgemm(handle[idevice], CUBLAS_OP_N, CUBLAS_OP_N, sub, sub, A.DN, scalar1, SubBlock2T.Device[idevice], sub, A.Device[idevice]+iblock1, A.DN, &ZERO, C2.Device[idevice]+oblock, sub); + cublasDgemm(handle[idevice], CUBLAS_OP_T, CUBLAS_OP_N, sub, sub, A.DN, scalar1, B.Device[idevice]+iblock2, A.DN, A.Device[idevice]+iblock1, A.DN, &ZERO, C2.Device[idevice]+oblock, sub); +#endif + + ks++; + kpblock += sub; + } + + kblock += sub; + } + + // Assemble piece on each device + for (int d = 0; d < ndevices; ++d) { + cudaSetDevice(d); + M_AssembleMgpu(C, C2, sub, d); + } + + // Add x0 back in for each device + for (int d = 0; d < ndevices; ++d) { + cudaSetDevice(d); + M_MultiplyScalarSumMgpu(scalar2, A, C, d); + } + + + // Wait for devices and streams to finish + M_Wait(); + + +// M_DeallocateDevice(SubBlock1); +// M_DeallocateDevice(SubBlock2T); +// M_DeallocateLocal(SubBlock1); +// M_DeallocateLocal(SubBlock2T); + + // Restore device + cudaSetDevice(cdev); +} + + +void M_Multiply(Matrix A, Matrix B, Matrix C) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ZERO, C.Device[0], C.DM); +#elif REALSIZE==8 + cublasDgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ZERO, C.Device[0], C.DM); +#endif + +} + +void M_Multiply3(Matrix A, Matrix B, Matrix C) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ONE, C.Device[0], C.DM); +#elif REALSIZE==8 + cublasDgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ONE, C.Device[0], C.DM); +#endif + +} + +void M_MultiplyTranspose(Matrix A, Matrix B, Matrix C) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSgemm(handle[0], CUBLAS_OP_T, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ZERO, C.Device[0], C.DM); +#elif REALSIZE==8 + cublasDgemm(handle[0], CUBLAS_OP_T, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ZERO, C.Device[0], C.DM); +#endif + +} + +void M_Multiply(REAL *scalar1, Matrix A, Matrix B, REAL *scalar2, Matrix C) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, scalar1, A.Device[0], A.DM, B.Device[0], B.DM, scalar2, C.Device[0], C.DM); +#elif REALSIZE==8 + cublasDgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, scalar1, A.Device[0], A.DM, B.Device[0], B.DM, scalar2, C.Device[0], C.DM); +#endif + +} + +void M_Multiply(REAL k, Matrix A, Matrix B) { + + int msize = A.DM * A.DN; + int size = msize >> 1; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + MultiplyScalarMatrixKernel<<>>(msize, k, A.Device[0], B.Device[0]); + +} + +void M_MultiplyAdd(REAL k, Matrix A, REAL k2, Matrix B, Matrix C) { + + int size = A.DM * A.DN; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + MultiplyScalarMatrixAddKernel<<>>(size, k, A.Device[0], k2, B.Device[0], C.Device[0]); +} + +void M_MultiplyAdd(REAL k, Matrix A, Matrix B, Matrix C) { + + int size = A.DM * A.DN; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + cudaSetDevice(0); + + MultiplyScalarMatrixAddMatrixKernel<<>>(size, k, A.Device[0], B.Device[0], C.Device[0]); +} + +void M_MultiplySub(REAL k, Matrix A, REAL k2, Matrix B, Matrix C) { + + int size = A.DM * A.DN; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + cudaSetDevice(0); + + MultiplyScalarMatrixSubKernel<<>>(size, k, A.Device[0], k2, B.Device[0], C.Device[0]); +} + +void M_MultiplySub(REAL k, Matrix A, Matrix B, Matrix C) { + + int size = A.DM * A.DN; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + cudaSetDevice(0); + + MultiplyScalarMatrixSubMatrixKernel<<>>(size, k, A.Device[0], B.Device[0], C.Device[0]); +} + diff --git a/LATTEQEQ_prntchrg/MATRIX/M_MultiplyScalar.cu b/LATTEQEQ_prntchrg/MATRIX/M_MultiplyScalar.cu new file mode 100644 index 00000000000..096832461ab --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_MultiplyScalar.cu @@ -0,0 +1,105 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern cublasHandle_t* handle; +extern int ndevices; +extern int nblocks; +extern cudaStream_t stream[]; +extern cudaEvent_t event[]; + + +void M_MultiplyScalar(REAL *scalar, Matrix A) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSscal(handle[0], A.DM*A.DN, scalar, A.Device[0], 1); +#elif REALSIZE==8 + cublasDscal(handle[0], A.DM*A.DN, scalar, A.Device[0], 1); +#endif + +} + +void M_MultiplyScalar(int i, REAL *scalar, Matrix A) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSscal(handle[0], A.DM, scalar, &A.Device[0][i*A.DM], 1); +#elif REALSIZE==8 + cublasDscal(handle[0], A.DM, scalar, &A.Device[0][i*A.DM], 1); +#endif + +} + +void M_MultiplyScalarMgpu(REAL *scalar, Matrix A) { + + int sub = A.DN / nblocks; + int size = A.DN * sub; + int cdev; + + // Get current device + cudaGetDevice(&cdev); + + // For all blocks on all GPUs + for (int d = 0; d < ndevices; ++d) { + + cudaSetDevice(d); + + for (int b = d; b < nblocks; b+=ndevices) { + +#if REALSIZE==4 + cublasSscal(handle[d], size, scalar, A.Device[d]+b*size, 1); +#elif REALSIZE==8 + cublasDscal(handle[d], size, scalar, A.Device[d]+b*size, 1); +#endif + + } + + } + + // Wait till done + M_Wait(); + + // Restore device + cudaSetDevice(cdev); + +} + +void M_MultiplyScalarMgpu(REAL *scalar, Matrix A, int d) { + + int sub = A.DN / nblocks; + int size = A.DN * sub; + + for (int b = d; b < nblocks; b+=ndevices) { + +#if REALSIZE==4 + cublasSscal(handle[d], size, scalar, A.Device[d]+b*size, 1); +#elif REALSIZE==8 + cublasDscal(handle[d], size, scalar, A.Device[d]+b*size, 1); +#endif + + } + +} + diff --git a/LATTEQEQ_prntchrg/MATRIX/M_MultiplyScalarSum.cu b/LATTEQEQ_prntchrg/MATRIX/M_MultiplyScalarSum.cu new file mode 100644 index 00000000000..3d08d3aab2f --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_MultiplyScalarSum.cu @@ -0,0 +1,115 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern cublasHandle_t* handle; +extern int ndevices; +extern int nblocks; +extern cudaStream_t stream[]; +extern cudaEvent_t event[]; + +void M_MultiplyScalarSum(REAL *scalar, Matrix A, Matrix B) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSaxpy(handle[0], A.DM*A.DN, scalar, A.Device[0], 1, B.Device[0], 1); +#elif REALSIZE==8 + cublasDaxpy(handle[0], A.DM*A.DN, scalar, A.Device[0], 1, B.Device[0], 1); +#endif + +} + +void M_MultiplyScalarSumMgpu(int idevice, REAL *scalar, Matrix A, Matrix B, cudaStream_t stream[]) { + + cudaSetDevice(0); + + cudaMemcpy(A.Device[0], B.Device[idevice], A.DM*A.DN*sizeof(REAL), cudaMemcpyDefault); + +#if REALSIZE==4 + cublasSaxpy(handle[0], A.DM*A.DN, scalar, A.Device[0], 1, B.Device[0], 1); +#elif REALSIZE==8 + cublasDaxpy(handle[0], A.DM*A.DN, scalar, A.Device[0], 1, B.Device[0], 1); +#endif + +} + +void M_MultiplyScalarSumMgpu(REAL *scalar, Matrix A, Matrix B) { + + int cdev; + int sub = A.DN / nblocks; + int size = A.DN * sub; + + // Get current device + cudaGetDevice(&cdev); + + for (int d = 0; d < ndevices; ++d) { + + cudaSetDevice(d); + + for (int b = d; b < nblocks; b += ndevices) { + +#if REALSIZE==4 + cublasSaxpy(handle[d], size, scalar, A.Device[d]+b*size, 1, B.Device[d]+b*size, 1); +#elif REALSIZE==8 + cublasDaxpy(handle[d], size, scalar, A.Device[d]+b*size, 1, B.Device[d]+b*size, 1); +#endif + + } + } + + // Wait till done + M_Wait(); + + // Restore device + cudaSetDevice(cdev); +} + +void M_MultiplyScalarSumMgpu(REAL *scalar, Matrix A, Matrix B, int d) { + + int sub = A.DN / nblocks; + int size = A.DN * sub; + + + for (int b = d; b < nblocks; b += ndevices) { + +#if REALSIZE==4 + cublasSaxpy(handle[d], size, scalar, A.Device[d]+b*size, 1, B.Device[d]+b*size, 1); +#elif REALSIZE==8 + cublasDaxpy(handle[d], size, scalar, A.Device[d]+b*size, 1, B.Device[d]+b*size, 1); +#endif + + } +} + + +void M_MultiplyScalarSum(int i, REAL *scalar, Matrix A, Matrix B) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSaxpy(handle[0], A.DM, scalar, &A.Device[0][i*A.DM], 1, &B.Device[0][i*B.DM], 1); +#elif REALSIZE==8 + cublasDaxpy(handle[0], A.DM, scalar, &A.Device[0][i*A.DM], 1, &B.Device[0][i*B.DM], 1); +#endif + +} diff --git a/LATTEQEQ_prntchrg/MATRIX/M_Print.cu b/LATTEQEQ_prntchrg/MATRIX/M_Print.cu new file mode 100644 index 00000000000..b3299574d44 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_Print.cu @@ -0,0 +1,32 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +void M_Print(Matrix A) { + for (int i=0; i 1) { + for (int d = 1; d < ndevices; ++d) { + + for (int b = d; b < nblocks; b += ndevices) { + + cudaMemcpy(A.Device[0]+b*size, A.Device[d]+b*size, size*sizeof(REAL), cudaMemcpyDefault); + } + } + } + + // Move to CPU + cublasGetMatrix(A.M, A.N, sizeof(REAL), A.Device[0], A.DM, A.Local, A.M); + + // Restore device + cudaSetDevice(cdev); +} + +void M_CollectDistributeMgpu(Matrix A) { + + int sub = A.DN / nblocks; + int size = A.DN * sub; + int cdev; + +// printf("%d %d %d %d \n", A.DN, A.DM, sub, size); + + // Get current device + cudaGetDevice(&cdev); + +// cudaSetDevice(0); + + + if (ndevices > 1) { + + for (int d = 0; d < ndevices; ++d) { + + for (int dp = 0; dp < ndevices; ++dp) { + + if (d != dp) { + + // Copy d's data to device dp + + for (int b = d; b < nblocks; b += ndevices) { + + cudaSetDevice(dp); + cudaMemcpy(A.Device[dp] + b*size, A.Device[d] + b*size, size*sizeof(REAL), cudaMemcpyDefault); + + } + + } + } + + } + + } + + // Collect blocks to GPU0 from other GPUs +/* if (ndevices > 1) { + for (int d = 1; d < ndevices; ++d) { + + for (int b = d; b < nblocks; b += ndevices) { + + cudaMemcpy(A.Device[0]+b*size, A.Device[d]+b*size, size*sizeof(REAL), cudaMemcpyDefault); + } + } + } + + // Distribute Matrix to other GPUs + if (ndevices > 1) { + for (int d = 1; d < ndevices; ++d) { + cudaSetDevice(d); + cudaMemcpy(A.Device[d], A.Device[0], A.DM*A.DN*sizeof(REAL), cudaMemcpyDefault); + } + } */ + + // Restore device + cudaSetDevice(cdev); +} diff --git a/LATTEQEQ_prntchrg/MATRIX/M_Push.cu b/LATTEQEQ_prntchrg/MATRIX/M_Push.cu new file mode 100644 index 00000000000..2648b86ffeb --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_Push.cu @@ -0,0 +1,83 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern int ndevices; + +void M_Push(Matrix A) { + + cublasStatus_t status; + + cudaSetDevice(0); + status=cublasSetMatrix(A.M, A.N, sizeof(REAL), A.Local, A.M, A.Device[0], A.DM); + if (status!=CUBLAS_STATUS_SUCCESS) { + if (status==CUBLAS_STATUS_NOT_INITIALIZED) printf("Push: CuBLAS not initialized!\n"); + if (status==CUBLAS_STATUS_INVALID_VALUE) printf("Push: Invalid value!\n"); + if (status==CUBLAS_STATUS_MAPPING_ERROR) printf("Push: error accessing GPU memory!\n"); + exit(1); + } + +} + +void M_PushMgpu(Matrix A) { + + cublasStatus_t status; + int cdev; + + // Get current device + cudaGetDevice(&cdev); + + for (int d = 0; d < ndevices; ++d) { + + cudaSetDevice(d); + status=cublasSetMatrix(A.M, A.N, sizeof(REAL), A.Local, A.M, A.Device[d], A.DM); + if (status!=CUBLAS_STATUS_SUCCESS) { + if (status==CUBLAS_STATUS_NOT_INITIALIZED) printf("PushMgpu: CuBLAS not initialized!\n"); + if (status==CUBLAS_STATUS_INVALID_VALUE) printf("PushMgpu: Invalid value!\n"); + if (status==CUBLAS_STATUS_MAPPING_ERROR) printf("PushMgpu: error accessing GPU memory!\n"); + exit(1); + } + + } + + // Restore device + cudaSetDevice(cdev); + +} + +void M_PushDeviceMgpu(Matrix A) { + + int cdev; + + // Get current device + cudaGetDevice(&cdev); + + for (int d = 1; d < ndevices; ++d) { + + cudaSetDevice(d); + cudaMemcpy(A.Device[d], A.Device[0], A.DM*A.DN*sizeof(REAL), cudaMemcpyDefault); + } + + // Restore device + cudaSetDevice(cdev); +} + diff --git a/LATTEQEQ_prntchrg/MATRIX/M_Randomize.cu b/LATTEQEQ_prntchrg/MATRIX/M_Randomize.cu new file mode 100644 index 00000000000..9d3fbf5ec0e --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_Randomize.cu @@ -0,0 +1,29 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +void M_Randomize(Matrix A) { + for (int i=0; i>>(size, offset, A.Device[d], A2.Device[d]); + +} + + + diff --git a/LATTEQEQ_prntchrg/MATRIX/M_SubCopyT.cu b/LATTEQEQ_prntchrg/MATRIX/M_SubCopyT.cu new file mode 100644 index 00000000000..d82a3534c04 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_SubCopyT.cu @@ -0,0 +1,39 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern int ndevices; +extern int nblocks; +extern cudaStream_t stream[]; +extern cudaEvent_t event[]; + + +void M_SubCopyT(int size, int offset, Matrix A, Matrix A2, int d) { + + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + SubCopyTransKernel<<>>(size, offset, A2.DM, A2.DN, A.Device[d], A2.Device[d]); + +} + + + diff --git a/LATTEQEQ_prntchrg/MATRIX/M_Subtract.cu b/LATTEQEQ_prntchrg/MATRIX/M_Subtract.cu new file mode 100644 index 00000000000..d633cd82fb4 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_Subtract.cu @@ -0,0 +1,34 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +void M_Subtract(Matrix A, Matrix B, Matrix C) { + + int msize = A.DM * A.DN; + int size = msize >> 1; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + cudaSetDevice(0); + + SubtractMatrixKernel<<>>(msize, A.Device[0], B.Device[0], C.Device[0]); + +} diff --git a/LATTEQEQ_prntchrg/MATRIX/M_SubtractColumn.cu b/LATTEQEQ_prntchrg/MATRIX/M_SubtractColumn.cu new file mode 100644 index 00000000000..954bca051b5 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_SubtractColumn.cu @@ -0,0 +1,33 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +void M_SubtractColumn(REAL k, int j, Matrix A, Matrix B, Matrix C) { + + int size = A.M; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + cudaSetDevice(0); + + SubtractVectorKernel<<>>(size, k, &A.Device[0][j*A.DM], &B.Device[0][j*B.DM], &C.Device[0][j*C.DM]); + +} diff --git a/LATTEQEQ_prntchrg/MATRIX/M_Trace.cu b/LATTEQEQ_prntchrg/MATRIX/M_Trace.cu new file mode 100644 index 00000000000..bf47f76d609 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_Trace.cu @@ -0,0 +1,174 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern int ndevices; +extern int nblocks; +extern cudaStream_t stream[]; +extern cudaEvent_t event[]; + +REAL M_Trace(Matrix A) { + + // Size is N/2 + int size = A.DM >> 1; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + int smemSize = NUM_THREADS * sizeof(REAL); + REAL *device_trace; + REAL *local_trace = (REAL*)malloc(blockCount * sizeof(REAL)); + + REAL trace=ZERO; + +/* + printf("N/2 = %d\n", size); + printf("blockCount = %d\n", blockCount); + printf("smemSize = %d\n ", smemSize); + printf("NUM_THREADS = %d\n", NUM_THREADS); + printf("sizeof(REAL) = %ld\n", sizeof(REAL)); + printf("DM = %d\n", A.DM); +*/ + + cudaMalloc(&device_trace, blockCount * sizeof(REAL)); + + cudaSetDevice(0); + + MatrixFastTraceKernel<<>>(A.DM, A.DM, A.Device[0], device_trace, 0); + + // Copy to local variable + cudaThreadSynchronize(); + cudaMemcpy(local_trace, device_trace, blockCount * sizeof(REAL), cudaMemcpyDeviceToHost); + cudaFree(device_trace); + + for (int i = 0; i < blockCount; i++) { + trace += local_trace[i]; + } + + free(local_trace); + + return trace; +} + +// This does not work correctly +REAL M_TraceMgpu(Matrix A, int idevice) { + + // Size is N/2 + int sub = A.DN / ndevices; + int bsize = A.DN * sub; + int size = sub >> 1; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + int smemSize = NUM_THREADS * sizeof(REAL); + REAL *device_trace; + REAL *local_trace = (REAL*)malloc(blockCount * sizeof(REAL)); + + REAL trace=ZERO; + int cdev; + + // Get current device + cudaGetDevice(&cdev); + +/* + printf("N/2 = %d\n", size); + printf("blockCount = %d\n", blockCount); + printf("smemSize = %d\n ", smemSize); + printf("NUM_THREADS = %d\n", NUM_THREADS); + printf("sizeof(REAL) = %ld\n", sizeof(REAL)); + printf("DM = %d\n", A.DM); +*/ + + cudaMalloc(&device_trace, blockCount * sizeof(REAL)); + + cudaSetDevice(idevice); + + MatrixFastTraceKernel<<>>(A.DM, sub, A.Device[idevice]+idevice*bsize, device_trace, idevice*sub); + + // Copy to local variable + cudaThreadSynchronize(); + cudaMemcpy(local_trace, device_trace, blockCount * sizeof(REAL), cudaMemcpyDeviceToHost); + cudaFree(device_trace); + + for (int i = 0; i < blockCount; i++) { + trace += local_trace[i]; + } + + free(local_trace); + + // Restore device + cudaSetDevice(cdev); + + return trace; +} + +REAL M_TraceMgpu(Matrix A) { + + // Size is N * block size + int sub = A.DN / nblocks; + int bsize = A.DN * sub; + int size = sub >> 1; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + int smemSize = NUM_THREADS * sizeof(REAL); + REAL *device_trace; + REAL *local_trace = (REAL*)malloc(blockCount * sizeof(REAL)); + + REAL trace=ZERO; + int cdev; + + // Get current device + cudaGetDevice(&cdev); + +/* + printf("N/2 = %d\n", size); + printf("blockCount = %d\n", blockCount); + printf("smemSize = %d\n ", smemSize); + printf("NUM_THREADS = %d\n", NUM_THREADS); + printf("sizeof(REAL) = %ld\n", sizeof(REAL)); + printf("DM = %d\n", A.DM); +*/ + + // For all GPUs + for (int d = 0; d < ndevices; ++d) { + + cudaSetDevice(d); + + cudaMalloc(&device_trace, blockCount * sizeof(REAL)); + + for (int b = d; b < nblocks; b+=ndevices) { + + MatrixFastTraceKernel<<>>(A.DM, sub, A.Device[d]+b*bsize, device_trace, b*sub); + + // Copy to local variable + cudaThreadSynchronize(); + cudaMemcpy(local_trace, device_trace, blockCount * sizeof(REAL), cudaMemcpyDeviceToHost); + + for (int i = 0; i < blockCount; i++) { + trace += local_trace[i]; + } + } + cudaFree(device_trace); + } + + free(local_trace); + + // Restore device + cudaSetDevice(cdev); + + return trace; +} + diff --git a/LATTEQEQ_prntchrg/MATRIX/M_TraceX2.cu b/LATTEQEQ_prntchrg/MATRIX/M_TraceX2.cu new file mode 100644 index 00000000000..883c4e7d28b --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_TraceX2.cu @@ -0,0 +1,52 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +REAL M_TraceX2(Matrix A) { + + int size = (A.DM * A.DN) >> 1; // M*N/2 + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + int smemSize = NUM_THREADS * sizeof(REAL); + REAL *device_trace; + REAL *local_trace = (REAL*)malloc(blockCount * sizeof(REAL)); + + REAL trace=ZERO; + + cudaMalloc(&device_trace, blockCount * sizeof(REAL)); + + cudaSetDevice(0); + + MatrixFastTraceX2Kernel<<>>(A.DM*A.DN, A.Device[0], device_trace); + + // Copy to local variable + cudaThreadSynchronize(); + cudaMemcpy(local_trace, device_trace, blockCount * sizeof(REAL), cudaMemcpyDeviceToHost); + cudaFree(device_trace); + + for (int i = 0; i < blockCount; i++) { + trace += local_trace[i]; + } + + free(local_trace); + + return trace; +} diff --git a/LATTEQEQ_prntchrg/MATRIX/M_TransBlk2.cu b/LATTEQEQ_prntchrg/MATRIX/M_TransBlk2.cu new file mode 100644 index 00000000000..48499b04cdf --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_TransBlk2.cu @@ -0,0 +1,81 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern int ndevices; +extern int nblocks; +extern cudaStream_t stream[]; +extern cudaEvent_t event[]; + + +void M_TransBlk2(int size, Matrix A, Matrix A2, int d) { + + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + +// A2.DM = A.DN; +// A2.DN = A.DM; + + TransKernel<<>>(size, A.DM, A.DN, A.Device[d], A2.Device[d]); + +// printf("%d %d \n", A2.DM, A2.DN); + +// if ( d == 0 ) { +/* M_Pull(A); + + printf("\n A = \n"); + for (int i = 0; i < A.DM; i++) { + for (int j = 0; j < A.DN; j++) { + printf("%18.9f ", A.Local[i*A.N+j]); + } + printf("\n"); + } + printf("\n"); + + M_Pull(A2); + + printf("\n T = \n"); + for (int i = 0; i < A2.DM; i++) { + for (int j = 0; j < A2.DN; j++) { + printf("%18.9f ", A2.Local[i*A2.N+j]); + } + printf("\n"); + } + printf("\n"); +*/ + + + + +// } + + + + + + + + + +} + + + diff --git a/LATTEQEQ_prntchrg/MATRIX/M_Wait.cu b/LATTEQEQ_prntchrg/MATRIX/M_Wait.cu new file mode 100644 index 00000000000..ec969d52488 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_Wait.cu @@ -0,0 +1,46 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern int ndevices; +extern int nblocks; +extern cudaStream_t stream[]; +extern cudaEvent_t event[]; + +// Wait till device streams are done +void M_Wait() { + + int cdev; + + // Save current device + cudaGetDevice(&cdev); + + // Wait till streams are done + for (int d = 0; d < ndevices; ++d) { + cudaSetDevice(d); + cudaStreamSynchronize(stream[d]); + } + + // Reset device + cudaSetDevice(cdev); + +} diff --git a/LATTEQEQ_prntchrg/MATRIX/M_Zero.cu b/LATTEQEQ_prntchrg/MATRIX/M_Zero.cu new file mode 100644 index 00000000000..848185f357e --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/M_Zero.cu @@ -0,0 +1,41 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern int ndevices; + +void M_Zero(Matrix A) { + + int cdev; + + // Get current device + cudaGetDevice(&cdev); + + // Zero Matrix on GPUs + for (int d = 0; d < ndevices; d++) { + cudaSetDevice(d); + cudaMemset(A.Device[d], '\0', A.DM*A.DN*sizeof(REAL)); + } + + // Restore device + cudaSetDevice(cdev); +} diff --git a/LATTEQEQ_prntchrg/MATRIX/Makefile b/LATTEQEQ_prntchrg/MATRIX/Makefile new file mode 100644 index 00000000000..af097cc11c2 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/Makefile @@ -0,0 +1,37 @@ +include ../makefile.CHOICES + +DEBUG= +PROF= +CUDA_OPT_LEVEL=3 +CC_OPT_LEVEL=0 +INCLUDES = -I. -IKernels + +# Set number size based on precision +ifeq ($(PRECISION),SINGLE) + REALSIZE = 4 +else + REALSIZE = 8 +endif + +CUDA_CC= nvcc -arch $(GPU_ARCH) -O${CUDA_OPT_LEVEL} ${PROF} ${DEBUG} ${INCLUDES} -DREALSIZE=$(REALSIZE) + +KERNEL_SOURCES=$(wildcard Kernels/*.cu) +KERNEL_OBJECTS=$(KERNEL_SOURCES:.cu=.$(REALSIZE).o) + +#MATRIX_SOURCES=$(wildcard M_*.cu) $(wildcard F_*.cu) SP2Pure.cu SP2Fermi.cu SolveMatrixCG.cu Allocate.cu TestMultiply.cu +MATRIX_SOURCES=$(wildcard M_*.cu) $(wildcard F_*.cu) SP2Pure.cu SP2Fermi.cu SolveMatrixCG.cu Allocate.cu runmatmult.cu genmatmult.cu +MATRIX_CUDA_OBJECTS=$(MATRIX_SOURCES:.cu=.cuda.$(REALSIZE).o) + +all: libmatrix_cuda.$(PRECISION).a + +libmatrix_cuda.$(PRECISION).a: $(MATRIX_CUDA_OBJECTS) $(KERNEL_OBJECTS) + ar r libmatrix_cuda.$(PRECISION).a $(MATRIX_CUDA_OBJECTS) $(KERNEL_OBJECTS) + +%.cuda.$(REALSIZE).o: %.cu + ${CUDA_CC} -c $< -o $@ + +%.$(REALSIZE).o: %.cu + ${CUDA_CC} -c $< -o $@ + +clean: + - rm *~ *.o *.a Kernels/*~ Kernels/*.o diff --git a/LATTEQEQ_prntchrg/MATRIX/Matrix.h b/LATTEQEQ_prntchrg/MATRIX/Matrix.h new file mode 100644 index 00000000000..de511cc6bc9 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/Matrix.h @@ -0,0 +1,179 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#ifndef LATTE_MATRIX_H_ +#define LATTE_MATRIX_H_ + +#include +#include +#include +#include + +#if REALSIZE==4 + #undef REAL + #define REAL float + #undef Matrix + #define Matrix Matrix4 +#elif REALSIZE==8 + #undef REAL + #define REAL double + #undef Matrix + #define Matrix Matrix8 +#endif + + +#include "cublas_v2.h" +#include "Kernels.h" +#undef num_threads +//#define NUM_THREADS 64 +//#define NUM_THREADS 128 +//#define NUM_THREADS 256 +//#define NUM_THREADS 512 +#define NUM_THREADS 1024 + +#define MAX_GPUS 4 + +typedef struct { + int M, N, DM, DN; + REAL *Local; + REAL *Device[MAX_GPUS]; +} Matrix; + +// Constants +#if REALSIZE==4 +static REAL ZERO = 0.0f; +static REAL ONE = 1.0f; +static REAL MINUS1 = -1.0f; +static REAL TWO = 2.0f; +static REAL MINUS2 = -2.0f; +static REAL SMALL_NUMBER = 1.0e-14f; +#elif REALSIZE==8 +static REAL ZERO = 0.0; +static REAL ONE = 1.0; +static REAL MINUS1 = -1.0; +static REAL TWO = 2.0; +static REAL MINUS2 = -2.0; +static REAL SMALL_NUMBER = 1.0e-14; +#endif + +void M_Initialize(int NGPU); +void M_ShutDown(); + +void M_Init(Matrix &A, int M, int N); +void M_InitWithLocal(Matrix &A, REAL *iLocal, int iM, int iN); + +void M_Zero(Matrix A); + +void M_Push(Matrix A); +void M_PushMgpu(Matrix A); +void M_PushDeviceMgpu(Matrix A); +void M_Pull(Matrix A); +void M_PullMgpu(Matrix A); +void M_PullMgpu(Matrix A, int idevice); +void M_CollectDistributeMgpu(Matrix A); + +void M_Copy(Matrix A, Matrix B); // Copy A into B +void M_CopyMgpu(Matrix A, Matrix B); // Copy A into B on each GPU +void M_Add(Matrix A, Matrix B, Matrix C); + +void M_AddColumn(REAL k, int j, Matrix A, Matrix B, Matrix C); +void M_SubtractColumn(REAL k, int j, Matrix A, Matrix B, Matrix C); + +void M_Subtract(Matrix A, Matrix B, Matrix C); // C=A-B + +void M_AssembleMgpu(Matrix A, Matrix A2, int sub ); +void M_AssembleMgpu(Matrix A, Matrix A2, int sub, int d ); + +void M_Multiply(Matrix A, Matrix B, Matrix C); +void M_Multiply3(Matrix A, Matrix B, Matrix C); +void M_MultiplyTranspose(Matrix A, Matrix B, Matrix C); +void M_Multiply(REAL *scalar, Matrix A, Matrix B, REAL *scalar2, Matrix C); +void M_MultiplyMgpu(REAL *scalar, Matrix A, Matrix B, REAL *scalar2, Matrix C); +void M_Multiply(REAL scalar, Matrix A, Matrix B); // B=scalar*A +void M_Multiply(int tposea, int tposeb, REAL *scalar1, Matrix A, Matrix B, REAL *scalar2, Matrix C); +void M_MultiplyAdd(REAL scalar, Matrix A, REAL scalar2, Matrix B, Matrix C); // C = scalar*A + scalar2*B +void M_MultiplySub(REAL scalar, Matrix A, REAL scalar2, Matrix B, Matrix C); // C = scalar*A - scalar2*B +void M_MultiplyAdd(REAL scalar, Matrix A, Matrix B, Matrix C); // C = scalar*A + B +void M_MultiplySub(REAL scalar, Matrix A, Matrix B, Matrix C); // C = scalar*A - B + +// B = scalar * A + B using cublas(S/D)axpy +void M_MultiplyScalarSum(int i, REAL *scalar, Matrix A, Matrix B); +void M_MultiplyScalarSum(REAL *scalar, Matrix A, Matrix B); +void M_MultiplyScalarSumMgpu(REAL *scalar, Matrix A, Matrix B); +void M_MultiplyScalarSumMgpu(REAL *scalar, Matrix A, Matrix B, int d); + +// A = scalar * A using cublas(S/D)scal +void M_MultiplyScalar(int i, REAL *scalar, Matrix A); +void M_MultiplyScalar(REAL *scalar, Matrix A); +void M_MultiplyScalarMgpu(REAL *scalar, Matrix A); +void M_MultiplyScalarMgpu(REAL *scalar, Matrix A, int d); + +void M_AddIdentity(Matrix a); + +REAL M_Trace(Matrix A); +REAL M_TraceMgpu(Matrix A, int idevice); +REAL M_TraceMgpu(Matrix A); +REAL M_TraceX2(Matrix A); + +// Dot product of A and B using cublas(S/D)dot +REAL M_DotProduct(Matrix A, Matrix B); +REAL M_DotProductOfColumn(int j, Matrix A, Matrix B); + +REAL M_CGIterate(Matrix bo, Matrix p0, Matrix tmpmat, Matrix r0); + +void M_Randomize(Matrix A); +void M_Print(Matrix A); +void M_DeallocateDevice(Matrix &A); +void M_DeallocateLocal(Matrix &A); + +void M_Wait(); + +void M_SubCopy(int size, int offset, Matrix A, Matrix A2, int d); +void M_SubCopyT(int size, int offset, Matrix A, Matrix A2, int d); +void M_TransBlk2(int size, Matrix A, Matrix A2, int d); + +void *Allocate(const char Label[], void *Pointer, size_t Size); + +void runmatmult(int hdim, REAL *bo_pointer, REAL *h_pointer); + +void genmatmult(int hdim, int tposea, int tposeb, REAL alpha, REAL beta, REAL *amat_pointer, REAL *bmat_pointer, REAL *cmat_pointer); + +void sp2pure_nospin3(REAL bndfil, int hdim, REAL *bo_pointer, REAL maxeval, REAL *h_pointer, REAL maxminusmin, int minsp2iter, int sp2convint); + +void sp2pure_nospin4(REAL bndfil, int hdim, REAL *bo_pointer, REAL maxeval, REAL *h_pointer, REAL maxminusmin, int minsp2iter, int sp2convint); + +void sp2pure_spin3(REAL bndfil, int hdim, REAL *rhoup_pointer, REAL *rhodown_pointer, REAL maxeval, REAL *hup_pointer, REAL *hdown_pointer, REAL maxminusmin, int minsp2iter, int sp2convint); + +void sp2fermi_init_nospin(REAL bndfil, int hdim, REAL *bo_pointer, REAL maxeval, REAL *h_pointer, REAL maxminusmin, REAL *chempot_pointer, int norecs, REAL *kbt_pointer, REAL *beta0_pointer, REAL breaktol); + +void sp2fermi_init_spin(REAL bndfil, int hdim, REAL *rhoup_ptr, REAL *rhodown_ptr, REAL maxeval, REAL *hup, REAL *hdown, REAL maxminusmin, REAL *chempot_pointer, int norecs, REAL *kbt_pointer, REAL *beta0_pointer, REAL breaktol); + +void sp2fermi_nospin(REAL bndfil, int hdim, REAL *bo_pointer, REAL maxeval, REAL *h_pointer, REAL maxminusmin, REAL *chempot_pointer, int norecs, int *signlist_pointer, REAL *beta0_pointer, REAL breaktol); + +void sp2fermi_spin(REAL bndfil, int hdim, REAL *rhoup_ptr, REAL *rhodown_ptr, REAL maxeval, REAL *hup, REAL *hdown, REAL maxminusmin, REAL *chempot_pointer, int norecs, REAL *kbt_pointer, REAL *beta0_pointer, REAL breaktol); + +void solve_matrix_cg(REAL *bo_ptr, int hdim, REAL cgtol2, int fermim); + + +//void TestMultiply(); +void TestAssemble(); + +#endif diff --git a/LATTEQEQ_prntchrg/MATRIX/MatrixAllPrec.h b/LATTEQEQ_prntchrg/MATRIX/MatrixAllPrec.h new file mode 100644 index 00000000000..e691d4dcf89 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/MatrixAllPrec.h @@ -0,0 +1,33 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +//#ifndef _MATRIXALLPREC_H_ +//#define _MATRIXALLPREC_H_ + +#undef REALSIZE +#define REALSIZE 4 +#include "Matrix.h" + +#undef REALSIZE +#define REALSIZE 8 +#include "Matrix.h" + +//#endif diff --git a/LATTEQEQ_prntchrg/MATRIX/README b/LATTEQEQ_prntchrg/MATRIX/README new file mode 100644 index 00000000000..952f7564d3b --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/README @@ -0,0 +1,32 @@ + +*************************** The 'README' for GPU-enabled LATTE ************************** + +To compile the CUDA code written by Ed Sanville you must first install on your machine NVIDIA's CUDA SDK. See: http://developer.nvidia.com/page/tools.html + +The only place where one can really make changes in the MATRIX/Makefile is where the compute capability is specified. Fermis are CC 2.0 while Teslas are CC 1.3 + +Enjoy maximizing your FLOPS/W and FLOPS/$! + + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + diff --git a/LATTEQEQ_prntchrg/MATRIX/SP2Fermi.cu b/LATTEQEQ_prntchrg/MATRIX/SP2Fermi.cu new file mode 100644 index 00000000000..1e8fac182f2 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/SP2Fermi.cu @@ -0,0 +1,290 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include +#include + +#include "Matrix.h" + +void sp2fermi_nospin(REAL bndfil, int hdim, REAL *x0_pointer, + REAL maxeval, REAL *h_pointer, REAL maxminusmin, + REAL *chempot_pointer, int norecs, int *signlist_pointer, + REAL *beta0_pointer, REAL breaktol) { + // + // This is an implementation of Niklasson's SP2 algorithm for the + // Fermi operator (i.e., finite temperature SP2) + // + // GERSHGORIN and SP2FERMIINIT must be run first to initialize + // + + int i, j, ii; + int iter, breakloop; + REAL occ = bndfil*hdim; + REAL trx, trxomx; + REAL lambda; + REAL maxshift = ONE; + REAL occerror; + REAL preverror = ZERO, preverror2 = ZERO, preverror3 = ZERO; + REAL gemm_alpha, gemm_beta; + Matrix x0, xtmp; + + M_InitWithLocal(x0, x0_pointer, hdim, hdim); + M_Init(xtmp, hdim, hdim); + + iter = 0; + breakloop = 0; + + int *signlist; + + signlist = (int*) malloc(norecs*sizeof(int)); + + for (i = 0; i < norecs; i++) { + signlist[ i ] = signlist_pointer[ i ]; + } + + REAL chempot=*chempot_pointer; + REAL beta0=*beta0_pointer; + + while (breakloop == 0 && iter < 100) { + + iter = iter + 1; + + for( i = 0; i < hdim; i++) { + for(j = 0; j < hdim; j++) { + + x0_pointer[ i*hdim + j ] = -h_pointer[ i*hdim + j ]/maxminusmin; + + } + } + + REAL buildfact; + + buildfact = (maxeval - chempot)/maxminusmin; + + for ( i = 0; i < hdim; i++ ) { + + x0_pointer[ i*hdim + i ] += buildfact ; + + } + + M_Push(x0); + + for(ii = 0; ii < norecs; ii++ ) { + + M_Copy( x0, xtmp ); + + if (signlist[ii] > 0) { + + M_Multiply( &MINUS1, xtmp, xtmp, &TWO, x0) ; + + } else { + + M_Multiply( xtmp, xtmp, x0) ; + + } + + } + + // Trace ( X ) + + trx = M_Trace( x0 ); + + // Trace ( X^2 ) + + REAL trx2; + + trx2 = M_TraceX2( x0 ); + + // Trace ( X(1 - X) ) + + trxomx = trx - trx2; + +// printf("%f %f \n", trx, trx2); + + lambda = (occ - trx)/(beta0 * trxomx); + + if (lambda > maxshift) lambda = maxshift; + if (lambda < -maxshift) lambda = -maxshift; + + chempot = chempot + lambda; + + preverror3 = preverror2; + preverror2 = preverror; + preverror = occerror; +#if REALSIZE==4 + occerror = fabs(occ - trx); +#elif REALSIZE==8 + occerror = abs(occ - trx); +#endif + +// printf("%d %f %f \n ", iter, chempot, occerror); + + if (sizeof(REAL) == 8) { + if (occerror < breaktol) { + breakloop = 1; + } + } + else { + if (occerror == preverror || occerror == preverror2 || occerror == preverror3 || iter == 10 ) { + breakloop = 1; + } + } + } + + if (iter == 100) { + printf("sp2fermi is not converging: stop!\n"); + exit(1); + } + + gemm_alpha = MINUS2*lambda*beta0; + gemm_beta = TWO - gemm_alpha; + + M_Copy( x0, xtmp ); + + M_Multiply( &gemm_alpha, xtmp, xtmp, &gemm_beta, x0 ); + + M_Pull(x0); + + *chempot_pointer=chempot; + // *kbt_pointer=kbt; + +// printf("%f \n", chempot); + + free(signlist); + M_DeallocateDevice(x0); + M_DeallocateDevice(xtmp); + M_DeallocateLocal(xtmp); + +} +/* +void sp2fermi_spin(REAL bndfil, int hdim, REAL *rhoup_ptr, REAL *rhodown_ptr, REAL maxeval, REAL *hup, REAL *hdown, REAL maxminusmin, REAL *chempot_pointer, + int norecs, REAL *kbt_pointer, REAL *beta0_pointer, REAL breaktol) { + // This is an implementation of Niklasson's SP2 algorithm for the + // Fermi operator (i.e., finite temperature SP2) + // GERSHGORIN and SP2FERMIINIT must be run first to initialize + int i, j, ii; + int iter=0, breakloop=0; + REAL occ=2.0*bndfil*hdim, trx, trx1, lambda=0.0, maxshift = 1.0, occerror=0.0; + REAL preverror = 0.0, preverror2 = 0.0, preverror3 = 0.0; + REAL beta0=*beta0_pointer, chempot=*chempot_pointer; + REAL totne=2.0*bndfil*hdim; + + Matrix rhoup, rhodown, x2up, x2down; + M_InitWithLocal(rhoup, rhoup_ptr, hdim, hdim); + M_InitWithLocal(rhodown, rhodown_ptr, hdim, hdim); + M_Init(x2up, hdim, hdim); + M_Init(x2down, hdim, hdim); + + while ( breakloop == 0 ) { + iter++; + if (iter == 50) { + printf("sp2fermi is not converging: stop\n"); + exit(1); + } + + for(i = 0; i1e-6) + lambda = (totne - trx)/trx1; + else { + if (totne > trx) + lambda = maxshift; + else + lambda = -maxshift; + } + +//printf(" lambda=%f\n", lambda); + + if (fabs(lambda) > maxshift) + lambda = sign(maxshift, lambda); + + chempot = chempot + lambda; +//printf(" chemical potential=%f\n", chempot); + + preverror3 = preverror2; + preverror2 = preverror; + preverror = occerror; + + occerror = fabs(occ - trx); +//printf(" occupation error=%f\n", occerror); + + // how we figure if we've reached convergence. an absolute + // tolerance works well in double precision, but in single + // precision we need to look for noise when we're near + // self-consistency + + if (sizeof(REAL) == 8) { + if (occerror < breaktol) + breakloop = 1; + } + else { + if (occerror == preverror || occerror == preverror2 || occerror == preverror3 || iter == 25 ) + breakloop = 1; + } + } + M_Pull(rhoup); + M_Pull(rhodown); + + M_DeallocateDevice(x2up); + M_DeallocateLocal(x2up); + M_DeallocateDevice(x2down); + M_DeallocateLocal(x2down); + M_DeallocateDevice(rhoup); + M_DeallocateDevice(rhodown); + + *chempot_pointer=chempot; +} +*/ diff --git a/LATTEQEQ_prntchrg/MATRIX/SP2Pure.cu b/LATTEQEQ_prntchrg/MATRIX/SP2Pure.cu new file mode 100644 index 00000000000..011017b5def --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/SP2Pure.cu @@ -0,0 +1,391 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include +#include + +#include "Matrix.h" + +extern int ndevices; +extern int nblocks; + +void sp2pure_nospin3(REAL bndfil, int hdim, REAL *x0_pointer, REAL maxeval, + REAL *h_pointer, REAL maxminusmin, int minsp2iter, + int sp2convint) { + + int iter, breakloop; + REAL trx, trxtmp, trxold, trx0; + REAL occ, limdiff; + REAL idemperr = ZERO, idemperr1 = ZERO, idemperr2 = ZERO; + REAL idemtol = SMALL_NUMBER; + Matrix xtmp, x0; + + M_Init(xtmp, hdim, hdim); + M_InitWithLocal(x0, x0_pointer, hdim, hdim); + + occ=bndfil*hdim; + + for (int i = 0; i < hdim; i++) { + for (int j = 0; j < hdim; j++) { + x0_pointer[i*hdim + j] = -h_pointer[i*hdim + j]/maxminusmin; + } + } + + for (int i = 0; i < hdim; i++) { + x0_pointer[i*hdim + i] = maxeval/maxminusmin + x0_pointer[i*hdim + i]; + } + + + // Copy x0 to all GPUs + M_PushMgpu( x0 ); + + trx = M_TraceMgpu( x0 ); + + //fprintf(stdout, "initial trace x0 = %f \n", trx); + + iter = 0; + + breakloop = 0; + + while( breakloop == 0 && iter < 100 ) { + + iter++; + + // On multiple GPUs: xtmp = x0 * x0 + x0 + + M_CopyMgpu(x0, xtmp); + + M_MultiplyMgpu( &MINUS1, x0, x0, &ONE, xtmp); + + trxtmp = M_TraceMgpu( xtmp ); + + trxold = trx; + +// fprintf(stdout, "%d trace xtmp = %f \n", iter, trxtmp); + +#if REALSIZE == 4 + limdiff = fabs(trx - trxtmp - occ) - fabs(trx + trxtmp - occ); +#elif REALSIZE == 8 + limdiff = abs(trx - trxtmp - occ) - abs(trx + trxtmp - occ); +#endif + + if (limdiff > idemtol ) { + + // x0 = x0 + xtmp + M_MultiplyScalarSumMgpu( &ONE, xtmp, x0); + trx = trx + trxtmp; + + } else if ( limdiff < -idemtol ) { + + // x0 = x0 - xtmp + M_MultiplyScalarSumMgpu( &MINUS1, xtmp, x0); + + trx = trx - trxtmp; + + } + + // Distribute x0 + if (ndevices > 1) M_CollectDistributeMgpu(x0); + + idemperr2 = idemperr1; + idemperr1 = idemperr; +#if REALSIZE == 4 + idemperr = fabs( trx - trxold ); + //idemperr = fabs( trxtmp ); +#elif REALSIZE == 8 + idemperr = abs( trx - trxold ); + //idemperr = abs( trxtmp ); +#endif + + if ( sp2convint == 0 && iter >= minsp2iter && + (idemperr2 <= idemperr || idemperr <= idemtol) ) breakloop = 1; + +#if REALSIZE == 4 + if ( sp2convint == 1 && fabs(limdiff) <= idemtol) breakloop = 1; +#elif REALSIZE == 8 + if ( sp2convint == 1 && abs(limdiff) <= idemtol) breakloop = 1; +#endif + + } + + if (iter == 100) { + printf("SP2 pure has reached 100 iterations: something is wrong! \n"); + exit(1); + } + + // x0 = 2.0 * x0 + + M_MultiplyScalarMgpu( &TWO, x0); + + M_PullMgpu(x0); + + M_DeallocateLocal(xtmp); + M_DeallocateDevice(xtmp); + M_DeallocateDevice(x0); + +} + +void sp2pure_nospin4(REAL bndfil, int hdim, REAL *x0_pointer, REAL maxeval, + REAL *h_pointer, REAL maxminusmin, int minsp2iter, + int sp2convint) { + + int iter, breakloop; + REAL trx, trxtmp, trxold; + REAL occ, limdiff; + REAL idemperr = ZERO, idemperr1 = ZERO, idemperr2 = ZERO; + REAL idemtol = SMALL_NUMBER; + Matrix xtmp, x0; + + M_Init(xtmp, hdim, hdim); + M_InitWithLocal(x0, x0_pointer, hdim, hdim); + + occ=bndfil*hdim; + + for (int i = 0; i < hdim; i++) { + for (int j = 0; j < hdim; j++) { + x0_pointer[i*hdim + j] = -h_pointer[i*hdim + j]/maxminusmin; + } + } + + for (int i = 0; i < hdim; i++) { + x0_pointer[i*hdim + i] = maxeval/maxminusmin + x0_pointer[i*hdim + i]; + } + + // Copy x0 GPU + M_Push( x0 ); + + trx = M_Trace( x0 ); + + //fprintf(stdout, "initial trace x0 = %f \n", trx); + + iter = 0; + + breakloop = 0; + + while( breakloop == 0 && iter < 100 ) { + + iter++; + + M_Copy(x0, xtmp); + + // On multiple GPUs: xtmp = x0 * x0 + x0 + M_Multiply( &MINUS1, x0, x0, &ONE, xtmp); + + trxtmp = M_Trace( xtmp ); + + trxold = trx; + +#if REALSIZE == 4 + limdiff = fabs(trx - trxtmp - occ) - fabs(trx + trxtmp - occ); +#elif REALSIZE == 8 + limdiff = abs(trx - trxtmp - occ) - abs(trx + trxtmp - occ); +#endif + + if (limdiff > idemtol ) { + + // x0 = x0 + xtmp + M_MultiplyScalarSum( &ONE, xtmp, x0); + + trx = trx + trxtmp; + + } else if ( limdiff < -idemtol ) { + + // x0 = x0 - xtmp + M_MultiplyScalarSum( &MINUS1, xtmp, x0); + + trx = trx - trxtmp; + + } + +// fprintf(stdout, "%d trace x0 = %f \n", iter, trx); + + idemperr2 = idemperr1; + idemperr1 = idemperr; +#if REALSIZE == 4 + idemperr = fabs( trx - trxold ); + //idemperr = fabs( trxtmp ); +#elif REALSIZE == 8 + idemperr = abs( trx - trxold ); + //idemperr = abs( trxtmp ); +#endif + + //fprintf(stdout, "%d %g %g %g %g\n", iter, idemperr, trx, limdiff, trxtmp); + +/* + if ( sp2convint == 0 && iter >= minsp2iter && idemperr2 <= idemperr ) + breakloop = 1; +*/ + + if ( sp2convint == 0 && iter >= minsp2iter && + (idemperr2 <= idemperr || idemperr <= idemtol) ) breakloop = 1; + +#if REALSIZE == 4 + if ( sp2convint == 1 && fabs(limdiff) <= idemtol) breakloop = 1; +#elif REALSIZE == 8 + if ( sp2convint == 1 && abs(limdiff) <= idemtol) breakloop = 1; +#endif + + } + + if (iter == 100) { + printf("SP2 pure has reached 100 iterations: something is wrong! \n"); + exit(1); + } + + // x0 = 2.0 * x0 + M_MultiplyScalar( &TWO, x0); + M_Pull(x0); + + M_DeallocateLocal(xtmp); + M_DeallocateDevice(xtmp); + M_DeallocateDevice(x0); + +} + +void sp2pure_spin3(REAL bndfil, int hdim, REAL *rhoup_pointer, REAL *rhodown_pointer, REAL maxeval, REAL *hup_pointer, REAL *hdown_pointer, REAL maxminusmin, int minsp2iter, int sp2convint) { + + int iter, breakloop; + REAL trx, totne, trxtmp, limdiff; + REAL idemtol = SMALL_NUMBER; + + Matrix xtmpup, xtmpdown, rhoup, rhodown; + + M_Init(xtmpup, hdim, hdim); + M_Init(xtmpdown, hdim, hdim); + M_InitWithLocal(rhoup, rhoup_pointer, hdim, hdim); + M_InitWithLocal(rhodown, rhodown_pointer, hdim, hdim); + + // + // We're also using Niklasson's scheme to determine convergence + // + + REAL idemperr = ZERO, idemperr1 = ZERO, idemperr2 = ZERO, trxold; + + totne = TWO*bndfil*hdim; + + // + // Start by remapping the two H matrices such that + // all eigenvalues are [0:1]. We have the Gersgorin bounds + // for both Hup and Hdown + // + + for (int i = 0; i < hdim; i++) { + for (int j = 0; j < hdim; j++) { + rhoup_pointer[i*hdim + j] = -hup_pointer[i*hdim + j]/maxminusmin; + rhodown_pointer[i*hdim + j] = -hdown_pointer[i*hdim + j]/maxminusmin; + } + } + + for (int i = 0; i < hdim; i++) { + + rhoup_pointer[i*hdim + i] = maxeval/maxminusmin + + rhoup_pointer[i*hdim + i]; + rhodown_pointer[i*hdim + i] = maxeval/maxminusmin + + rhodown_pointer[i*hdim + i]; + + } + + M_Push(rhoup); + M_Push(rhodown); + + trx = M_Trace(rhoup) + M_Trace(rhodown); + + iter = 0; + breakloop = 0; + + while (breakloop == 0 && iter < 100) { + + iter++; + + M_Copy(rhoup, xtmpup); + M_Copy(rhodown, xtmpdown); + + M_Multiply( &MINUS1, rhoup, rhoup, &ONE, xtmpup); + M_Multiply( &MINUS1, rhodown, rhodown, &ONE, xtmpdown); + + trxtmp = M_Trace( xtmpup ) + M_Trace( xtmpdown ); + +#if REALSIZE == 4 + limdiff = fabs(trx - trxtmp - totne) - fabs(trx + trxtmp - totne); +#elif REALSIZE == 8 + limdiff = abs(trx - trxtmp - totne) - abs(trx + trxtmp - totne); +#endif + + trxold = trx; + + if (limdiff > idemtol ) { + + // rhoup = rhoup + xtmpup + // rhodown = rhodown + xtmpdown + M_MultiplyScalarSum( &ONE, xtmpup, rhoup); + M_MultiplyScalarSum( &ONE, xtmpdown, rhodown); + + trx = trx + trxtmp; + + } else if ( limdiff < -idemtol ) { + + // rhoup = rhoup - xtmpup + // rhodown = rhodown - xtmpdown + M_MultiplyScalarSum( &MINUS1, xtmpup, rhoup); + M_MultiplyScalarSum( &MINUS1, xtmpdown, rhodown); + + trx = trx - trxtmp; + + } + + idemperr2 = idemperr1; + idemperr1 = idemperr; +#if REALSIZE == 4 + idemperr = fabs( trx - trxold ); +#elif REALSIZE == 8 + idemperr = abs( trx - trxold ); +#endif + +// printf("%d %g %g\n", iter, idemperr, limdiff); + + if ( sp2convint == 0 && iter >= minsp2iter && + (idemperr2 <= idemperr || idemperr <= idemtol) ) breakloop = 1; + +#if REALSIZE == 4 + if ( sp2convint == 1 && fabs(limdiff) <= idemtol) breakloop = 1; +#elif REALSIZE == 8 + if ( sp2convint == 1 && abs(limdiff) <= idemtol) breakloop = 1; +#endif + + cudaThreadSynchronize(); + + } + + if (iter == 100) + printf("SP2 pure has reached 100 iterations: something is wrong! \n"); + + M_Pull(rhoup); + M_Pull(rhodown); + + M_DeallocateLocal(xtmpup); + M_DeallocateDevice(xtmpup); + M_DeallocateLocal(xtmpdown); + M_DeallocateDevice(xtmpdown); + M_DeallocateDevice(rhoup); + M_DeallocateDevice(rhodown); + +} + diff --git a/LATTEQEQ_prntchrg/MATRIX/SolveMatrixCG.cu b/LATTEQEQ_prntchrg/MATRIX/SolveMatrixCG.cu new file mode 100644 index 00000000000..b02b06029b1 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/SolveMatrixCG.cu @@ -0,0 +1,140 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include + +#include "Matrix.h" + +void solve_matrix_cg(REAL *bo_ptr, int hdim, REAL cgtol2, int fermim) { + int iter, breakloop, i; + REAL error2; + + REAL xalpha, xbeta; + REAL r0vec, p0vec, r1vec; + + Matrix bo, x2, a, tmpmat, r0, p0; + + M_InitWithLocal(bo, bo_ptr, hdim, hdim); + M_Init(x2, hdim, hdim); + M_Init(a, hdim, hdim); + M_Init(tmpmat, hdim, hdim); + M_Init(r0, hdim, hdim); + M_Init(p0, hdim, hdim); + + // Copy bo to GPU0 and GPU1 or use from GPU0 + M_Push(bo); + + /* Added by MJC to minimize CPU/GPU communication - we don't pull + the matrix back from the GPU until we've done all FERMIM loops */ + + for (i = 0; i < fermim; i++) { + + // A = (X^2 - X) * 2.0 - I + // R0 = A * X - X^2 + // P0 = -R0 + M_Multiply( bo, bo, x2); + M_Subtract(x2, bo, tmpmat); + M_Multiply(TWO, tmpmat, a); + M_AddIdentity(a); + + M_Multiply( a, bo, tmpmat); + M_Subtract(tmpmat, x2, r0); + M_Multiply(MINUS1, r0, p0); + + iter = 0; + breakloop = 0; + + // Dot product of r0 and r0 + r0vec = M_DotProduct(r0, r0); + + while (breakloop == 0 && iter < 100) { + + iter++; + +// printf("%d \n", iter); + + // A * P0 - intermediate term used in CG + M_Multiply( a, p0, tmpmat); + + // Dot product of P0 and A*P0 + p0vec = M_DotProduct( p0, tmpmat); + + // Set alpha + if (p0vec > ZERO) xalpha = r0vec / p0vec; + else xalpha = ZERO; + + // Do on GPU1 + // Copy p0 to GPU1 or use from GPU0 + // Or use bo and p) from GPU0 + // Calculate bo = alpha * p0 + bo + M_MultiplyScalarSum( &xalpha, p0, bo); + + // Calculate r0 = alpha * tmpmat + r0 + M_MultiplyScalarSum( &xalpha, tmpmat, r0); + + // Dot product of r0 and r0 + r1vec = M_DotProduct( r0, r0); + + // Current error + error2 = r1vec; + + // Set beta + if (r0vec > ZERO) xbeta = r1vec / r0vec; + else xbeta = ZERO; + + // Calculate p0 = beta * p0 - r0 + // p0 = beta * p0 + M_MultiplyScalar( &xbeta, p0); + + // p0 = -1.0 * r0 + p0 + M_MultiplyScalarSum( &MINUS1, r0, p0); + +// printf("iter = %d error2 = %e cgtol2= %e \n", iter, error2, cgtol2); + + if (error2 < cgtol2) breakloop = 1; + + r0vec = r1vec; + + } + + } + + if (iter == 100) + printf("Solve Matrix CG reached 100 iterations: something is wrong! \n"); + + //printf("iter = %d error2 = %e cgtol2= %e \n", iter, error2, cgtol2); + + M_Pull(bo); + + M_DeallocateDevice(bo); + M_DeallocateLocal(x2); + M_DeallocateDevice(x2); + M_DeallocateLocal(a); + M_DeallocateDevice(a); + M_DeallocateLocal(tmpmat); + M_DeallocateDevice(tmpmat); + M_DeallocateLocal(p0); + M_DeallocateDevice(p0); + M_DeallocateLocal(r0); + M_DeallocateDevice(r0); + +} + diff --git a/LATTEQEQ_prntchrg/MATRIX/Test.cu b/LATTEQEQ_prntchrg/MATRIX/Test.cu new file mode 100644 index 00000000000..992b7aa1748 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/Test.cu @@ -0,0 +1,61 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include +#include +#include +#include +#include + +#include "MatrixCuda.cu" + +typedef Matrix Mat; + + +void AddColumnTest() { + const int M=40, column=4; + float k=10.0*rand()/RAND_MAX; + Mat A(M, M), B(M, M), C(M, M); + + A.Randomize(); + B.Randomize(); + + A.Push(); + + + + float answer, error=0.0; + for (int i=0; i +#include +#include +#include +#include + +#include "Matrix.h" + +void TestAssemble() { + + Matrix a; + REAL trx, trx2; + REAL *b; + int hdim, nblock, sub; + + // Dim size + hdim = 64; + nblock = 2; + sub = hdim / nblock; + + // Allocate b and zero + b = (REAL*)malloc(hdim*hdim*sizeof(REAL)); + memset(b, '\0', hdim*hdim*sizeof(REAL)); + + // Set values in b + for (int i = 0; i < hdim*hdim; i++) { + b[i] = i; + } + + // Print out b + printf("\n b = \n"); + for (int i = 0; i < hdim; i++) { + for (int j = 0; j < hdim; j++) { + printf("%7.3f ", b[i*hdim+j]); + } + printf("\n"); + } + printf("\n"); + + // Init matrix + M_InitWithLocal(a, b, hdim, hdim); + + // Send to GPU + M_Push(a); + + // Reassemble + M_AssembleMgpu(a, 0, nblock, sub, stream, ngpu);; + + // Bring back a + M_Pull(a); + + // Print out reassembled a + printf("\n a = \n"); + for (int i = 0; i < hdim; i++) { + for (int j = 0; j < hdim; j++) { + printf("%7.3f ", a.Local[i*hdim+j]); + } + printf("\n"); + } + printf("\n"); + + + // Finish + free(b); + M_DeallocateLocal(a); + M_DeallocateDevice(a); + +} + diff --git a/LATTEQEQ_prntchrg/MATRIX/TestMultiply.cu b/LATTEQEQ_prntchrg/MATRIX/TestMultiply.cu new file mode 100644 index 00000000000..c314fb5f525 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/TestMultiply.cu @@ -0,0 +1,137 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include +#include +#include +#include +#include + +#include "Matrix.h" + +extern cublasHandle_t handle; + +void TestMultiply() { + + Matrix a, b; + REAL trx, trx2; + int hdim; +/* + REAL *XZERO, *XONE; + REAL YZERO = (REAL)0.0; + REAL YONE = (REAL)1.0; +*/ + + // Dim size + hdim = 1000; + + // Init matrix + M_Init(a, hdim, hdim); + M_Init(b, hdim, hdim); + + // Send to GPU + M_Push(a); + M_Push(b); + + // Add identity matrix + M_AddIdentity(a); + M_AddIdentity(b); + + // Calculate trace + trx = M_Trace(a); + + fprintf(stdout, " Test Trace a = %f \n", trx); + + // Calculate trace + trx = M_Trace(b); + + fprintf(stdout, " Test Trace b = %f \n", trx); + + // Multiply by 2 + M_MultiplyScalar(&TWO,a); + +#if REALSIZE==4 + //cublasSscal(handle, a.DM*a.DN, &TWO, a.Device, 1); +#elif REALSIZE==8 + //cublasDscal(handle, a.DM*a.DN, &TWO, a.Device, 1); +#endif + + // Calculate trace + trx = M_Trace(a); + + fprintf(stdout, " Test MultiplyScalar Trace2 = %f \n", trx); + + // Multiply b^2 + //M_Multiply(b, b, a); + M_Multiply(&ONE, b, b, &ZERO, a); +/* + XZERO = &YZERO; + XONE = &YONE; +#if REALSIZE==4 + cublasSgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, b.DM, b.DN, b.DN, XONE, b.Device, b.DM, b.Device, b.DM, XZERO, a.Device, a.DM); +#elif REALSI&ZE==8 + cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, b.DM, b.DN, b.DN, XONE, b.Device, b.DM, b.Device, b.DM, XZERO, a.Device, a.DM); +#endif +*/ + + // Calculate trace + trx = M_Trace(a); + + fprintf(stdout, " Test Multiply Trace4 = %f \n", trx); + + // Multiply + M_Multiply(&ONE, b, b, &ZERO, a); + + // Calculate trace + trx = M_Trace(a); + + fprintf(stdout, " Test Multiply Trace3 = %f \n", trx); + + // Multiply b^2 + M_Multiply(b, b, a); + + // Calculate trace + trx = M_Trace(a); + + fprintf(stdout, " Test Multiply Trace4 = %f \n", trx); + + // MultiplyScalarSum + M_MultiplyScalarSum(&TWO, b, a); + + trx = M_Trace(a); + + fprintf(stdout, " Test MultiplyScalarSum Trace5 = %f \n", trx); + + // Finish + M_DeallocateLocal(a); + M_DeallocateDevice(a); + M_DeallocateLocal(b); + M_DeallocateDevice(b); + +} + +/* +int main() { + + TestMultiply(); + +} +*/ diff --git a/LATTEQEQ_prntchrg/MATRIX/TestTrace.cu b/LATTEQEQ_prntchrg/MATRIX/TestTrace.cu new file mode 100644 index 00000000000..3936290c3d2 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/TestTrace.cu @@ -0,0 +1,59 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include +#include +#include +#include +#include + +#include "Matrix.h" + +void TestTrace() { + + Matrix a; + REAL trx, trx2; + int hdim; + + // Dim size + hdim = 1000; + + // Init matrix + M_Init(a, hdim, hdim); + + // Send to GPU + M_Push(a); + + // Add identity matrix + M_AddIdentity(a); + + // Calculate trace + trx = M_Trace(a); + trx2 = M_Trace0(a); + + printf(" Test Trace New Old = %f %f\n", trx, trx2); + + // Finish + M_DeallocateLocal(a); + M_DeallocateDevice(a); + +} + diff --git a/LATTEQEQ_prntchrg/MATRIX/genmatmult.cu b/LATTEQEQ_prntchrg/MATRIX/genmatmult.cu new file mode 100644 index 00000000000..f638ce72a14 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/genmatmult.cu @@ -0,0 +1,56 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include +#include +#include +#include + +#include "Matrix.h" + +extern int ndevices; +extern int nblocks; + +void genmatmult(int hdim, int tposea, int tposeb, REAL alpha, REAL beta, REAL *amat_pointer, REAL *bmat_pointer, REAL *cmat_pointer) { + //void runmatmult(int hdim, REAL *x0_pointer, REAL *h_pointer) { + + Matrix amat, bmat, cmat; + + M_InitWithLocal(amat, amat_pointer, hdim, hdim); + M_InitWithLocal(bmat, bmat_pointer, hdim, hdim); + M_InitWithLocal(cmat, cmat_pointer, hdim, hdim); + + // Copy Matrices to all GPUs. We only copy C if beta > 0 + + M_Push( amat ); + M_Push( bmat ); + + if (fabs(beta) > 1.0e-6) M_Push( cmat ); + + M_Multiply(tposea, tposeb, &alpha, amat, bmat, &beta, cmat); + + M_Pull(cmat); + + M_DeallocateDevice(amat); + M_DeallocateDevice(bmat); + M_DeallocateDevice(cmat); + +} diff --git a/LATTEQEQ_prntchrg/MATRIX/good/M_Multiply.cu b/LATTEQEQ_prntchrg/MATRIX/good/M_Multiply.cu new file mode 100644 index 00000000000..0d48002a22a --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/good/M_Multiply.cu @@ -0,0 +1,201 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include "Matrix.h" + +extern cublasHandle_t* handle; +extern int ndevices; +extern int nblocks; +extern cudaStream_t stream[]; +extern cudaEvent_t event[]; + +void M_Multiply(Matrix A, Matrix B, Matrix C) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ZERO, C.Device[0], C.DM); +#elif REALSIZE==8 + cublasDgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ZERO, C.Device[0], C.DM); +#endif + +} + +void M_Multiply3(Matrix A, Matrix B, Matrix C) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ONE, C.Device[0], C.DM); +#elif REALSIZE==8 + cublasDgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ONE, C.Device[0], C.DM); +#endif + +} + +void M_MultiplyTranspose(Matrix A, Matrix B, Matrix C) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSgemm(handle[0], CUBLAS_OP_T, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ZERO, C.Device[0], C.DM); +#elif REALSIZE==8 + cublasDgemm(handle[0], CUBLAS_OP_T, CUBLAS_OP_N, A.DM, B.DN, A.DN, &ONE, A.Device[0], A.DM, B.Device[0], B.DM, &ZERO, C.Device[0], C.DM); +#endif + +} + +void M_Multiply(REAL *scalar1, Matrix A, Matrix B, REAL *scalar2, Matrix C) { + + cudaSetDevice(0); + +#if REALSIZE==4 + cublasSgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, scalar1, A.Device[0], A.DM, B.Device[0], B.DM, scalar2, C.Device[0], C.DM); +#elif REALSIZE==8 + cublasDgemm(handle[0], CUBLAS_OP_N, CUBLAS_OP_N, A.DM, B.DN, A.DN, scalar1, A.Device[0], A.DM, B.Device[0], B.DM, scalar2, C.Device[0], C.DM); +#endif + +} + +// Matrix multiplication on multiple GPUs +void M_MultiplyMgpu(REAL *scalar1, Matrix A, Matrix B, REAL *scalar2, Matrix C, Matrix C2) { + + int idevice = 0; // GPU 0 + int cdev; + int ks; + int iblock1, iblock2; // indices for blocks to multiply + int oblock; // index for output block + int kblock, kpblock; // which sub-block + int sub = A.DN / nblocks; // size of each block + + // Save current device + cudaGetDevice(&cdev); + + //printf("DN = %d nblocks = %d sub = %d\n", A.DN, nblocks, sub); + kblock = 0; + ks = 0; + + for (int k = 0; k < nblocks; k++) { + kpblock = 0; + + for (int kp = 0; kp < nblocks; kp++) { + + iblock1 = kblock * A.DN; + iblock2 = kpblock * A.DN; + + oblock = kp * sub * sub + k * A.DN * sub; + + idevice = k % ndevices; + cudaSetDevice(idevice); + + //printf("idevice = %d iblock1 = %d iblock2 = %d oblock = %d\n", idevice, iblock1, iblock2, oblock); + + // Associate stream with cublas call + //cublasSetStream(handle[idevice], stream[idevice]); + + // Multiply - results in sub x sub block +#if REALSIZE==4 + cublasSgemm(handle[idevice], CUBLAS_OP_N, CUBLAS_OP_T, sub, sub, A.DN, scalar1, &A.Device[idevice]+iblock1, sub, B.Device[idevice]+iblock2, sub, scalar2, C2.Device[idevice]+oblock, sub); +#elif REALSIZE==8 + cublasDgemm(handle[idevice], CUBLAS_OP_N, CUBLAS_OP_T, sub, sub, A.DN, scalar1, A.Device[idevice]+iblock1, sub, B.Device[idevice]+iblock2, sub, scalar2, C2.Device[idevice]+oblock, sub); +#endif + + ks++; + kpblock += sub; + } + + kblock += sub; + } + + // Wait till all multiplies are done + for (int d = 0; d < ndevices; ++d) { + cudaSetDevice(d); + cudaStreamSynchronize(stream[d]); + } + + // Reassemble matrix blocks from stripes to grid + M_AssembleMgpu(C, C2, sub); + +/* + // Sum up C's across GPUs + cudaSetDevice(0); + if (ndevices > 1) { + for (int d = 1; d < ndevices; ++d) { + M_MultiplyScalarSumMgpu(d, &ONE, C2, C, stream); + } + } + + // Wait till all sums are done + cudaStreamSynchronize(stream[0]); +*/ + + // Restore device + cudaSetDevice(cdev); +} + +void M_Multiply(REAL k, Matrix A, Matrix B) { + + int msize = A.DM * A.DN; + int size = msize >> 1; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + MultiplyScalarMatrixKernel<<>>(msize, k, A.Device[0], B.Device[0]); + +} + +void M_MultiplyAdd(REAL k, Matrix A, REAL k2, Matrix B, Matrix C) { + + int size = A.DM * A.DN; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + MultiplyScalarMatrixAddKernel<<>>(size, k, A.Device[0], k2, B.Device[0], C.Device[0]); +} + +void M_MultiplyAdd(REAL k, Matrix A, Matrix B, Matrix C) { + + int size = A.DM * A.DN; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + cudaSetDevice(0); + + MultiplyScalarMatrixAddMatrixKernel<<>>(size, k, A.Device[0], B.Device[0], C.Device[0]); +} + +void M_MultiplySub(REAL k, Matrix A, REAL k2, Matrix B, Matrix C) { + + int size = A.DM * A.DN; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + cudaSetDevice(0); + + MultiplyScalarMatrixSubKernel<<>>(size, k, A.Device[0], k2, B.Device[0], C.Device[0]); +} + +void M_MultiplySub(REAL k, Matrix A, Matrix B, Matrix C) { + + int size = A.DM * A.DN; + int blockCount = (int) ceil((float)size/(float)NUM_THREADS); + + cudaSetDevice(0); + + MultiplyScalarMatrixSubMatrixKernel<<>>(size, k, A.Device[0], B.Device[0], C.Device[0]); +} + diff --git a/LATTEQEQ_prntchrg/MATRIX/good/SP2Pure.cu b/LATTEQEQ_prntchrg/MATRIX/good/SP2Pure.cu new file mode 100644 index 00000000000..2a4dbbb5de0 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/good/SP2Pure.cu @@ -0,0 +1,291 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include +#include + +#include "Matrix.h" + +extern int ndevices; + +void sp2pure_nospin3(REAL bndfil, int hdim, REAL *x0_pointer, REAL maxeval, + REAL *h_pointer, REAL maxminusmin, int minsp2iter, + int sp2convint) { + + int iter, breakloop; + REAL trx, trxtmp, trxold; + REAL occ, limdiff; + REAL idemperr = ZERO, idemperr1 = ZERO, idemperr2 = ZERO; + REAL idemtol = SMALL_NUMBER; + Matrix xtmp, x0; + Matrix xtmp2; + + M_Init(xtmp, hdim, hdim); + M_Init(xtmp2, hdim, hdim); + M_InitWithLocal(x0, x0_pointer, hdim, hdim); + + occ=bndfil*hdim; + + for (int i = 0; i < hdim; i++) { + for (int j = 0; j < hdim; j++) { + x0_pointer[i*hdim + j] = -h_pointer[i*hdim + j]/maxminusmin; + } + } + + for (int i = 0; i < hdim; i++) { + x0_pointer[i*hdim + i] = maxeval/maxminusmin + x0_pointer[i*hdim + i]; + } + + + //M_Push( x0 ); + M_PushMgpu( x0 ); + + //trx = M_Trace( x0 ); + trx = M_TraceMgpu( x0 ); + + //fprintf(stdout, "initial trace x0 = %f \n", trx); + + iter = 0; + + breakloop = 0; + + while( breakloop == 0 && iter < 100 ) { + + iter++; + + // xtmp = x0 + //M_CopyMgpu(x0, xtmp); + + // On 1 GPU: xtmp = x0 * x0 + //M_Multiply( &MINUS1, x0, x0, &ZERO, xtmp); + + // On multiple GPUs: xtmp = x0 * x0 + M_MultiplyMgpu( &MINUS1, x0, x0, &ZERO, xtmp, xtmp2); + + // xtmp = xtmp + x0 + M_MultiplyScalarSumMgpu( &ONE, x0, xtmp); + + trxtmp = M_TraceMgpu( xtmp ); + + trxold = trx; + + +#if REALSIZE == 4 + limdiff = fabs(trx - trxtmp - occ) - fabs(trx + trxtmp - occ); +#elif REALSIZE == 8 + limdiff = abs(trx - trxtmp - occ) - abs(trx + trxtmp - occ); +#endif + + if (limdiff > idemtol ) { + + // x0 = x0 + xtmp + M_MultiplyScalarSumMgpu( &ONE, xtmp, x0); + + trx = trx + trxtmp; + + } else if ( limdiff < -idemtol ) { + + // x0 = x0 - xtmp + M_MultiplyScalarSumMgpu( &MINUS1, xtmp, x0); + + trx = trx - trxtmp; + + } + + // Distribute x0 + M_CollectDistributeMgpu(x0); + + fprintf(stdout, "trace x0 = %f \n", trx); + + idemperr2 = idemperr1; + idemperr1 = idemperr; +#if REALSIZE == 4 + idemperr = fabs( trx - trxold ); + //idemperr = fabs( trxtmp ); +#elif REALSIZE == 8 + idemperr = abs( trx - trxold ); + //idemperr = abs( trxtmp ); +#endif + + //fprintf(stdout, "%d %g %g %g %g\n", iter, idemperr, trx, limdiff, trxtmp); + +/* + if ( sp2convint == 0 && iter >= minsp2iter && idemperr2 <= idemperr ) + breakloop = 1; +*/ + + if ( sp2convint == 0 && iter >= minsp2iter && + (idemperr2 <= idemperr || idemperr <= idemtol) ) breakloop = 1; + +#if REALSIZE == 4 + if ( sp2convint == 1 && fabs(limdiff) <= idemtol) breakloop = 1; +#elif REALSIZE == 8 + if ( sp2convint == 1 && abs(limdiff) <= idemtol) breakloop = 1; +#endif + + } + + if (iter == 100) { + printf("SP2 pure has reached 100 iterations: something is wrong! \n"); + exit(1); + } + + // x0 = 2.0 * x0 + M_MultiplyScalarMgpu( &TWO, x0); + M_PullMgpu(x0); + + M_DeallocateLocal(xtmp); + M_DeallocateLocal(xtmp2); + M_DeallocateDevice(xtmp); + M_DeallocateDevice(xtmp2); + M_DeallocateDevice(x0); + +} + +void sp2pure_spin3(REAL bndfil, int hdim, REAL *rhoup_pointer, REAL *rhodown_pointer, REAL maxeval, REAL *hup_pointer, REAL *hdown_pointer, REAL maxminusmin, int minsp2iter, int sp2convint) { + + int iter, breakloop; + REAL trx, totne, trxtmp, limdiff; + REAL idemtol = SMALL_NUMBER; + + Matrix xtmpup, xtmpdown, rhoup, rhodown; + + M_Init(xtmpup, hdim, hdim); + M_Init(xtmpdown, hdim, hdim); + M_InitWithLocal(rhoup, rhoup_pointer, hdim, hdim); + M_InitWithLocal(rhodown, rhodown_pointer, hdim, hdim); + + // + // We're also using Niklasson's scheme to determine convergence + // + + REAL idemperr = ZERO, idemperr1 = ZERO, idemperr2 = ZERO, trxold; + + totne = TWO*bndfil*hdim; + + // + // Start by remapping the two H matrices such that + // all eigenvalues are [0:1]. We have the Gersgorin bounds + // for both Hup and Hdown + // + + for (int i = 0; i < hdim; i++) { + for (int j = 0; j < hdim; j++) { + rhoup_pointer[i*hdim + j] = -hup_pointer[i*hdim + j]/maxminusmin; + rhodown_pointer[i*hdim + j] = -hdown_pointer[i*hdim + j]/maxminusmin; + } + } + + for (int i = 0; i < hdim; i++) { + + rhoup_pointer[i*hdim + i] = maxeval/maxminusmin + + rhoup_pointer[i*hdim + i]; + rhodown_pointer[i*hdim + i] = maxeval/maxminusmin + + rhodown_pointer[i*hdim + i]; + + } + + M_Push(rhoup); + M_Push(rhodown); + + trx = M_Trace(rhoup) + M_Trace(rhodown); + + iter = 0; + breakloop = 0; + + while (breakloop == 0 && iter < 100) { + + iter++; + + M_Copy(rhoup, xtmpup); + M_Copy(rhodown, xtmpdown); + + M_Multiply( &MINUS1, rhoup, rhoup, &ONE, xtmpup); + M_Multiply( &MINUS1, rhodown, rhodown, &ONE, xtmpdown); + + trxtmp = M_Trace( xtmpup ) + M_Trace( xtmpdown ); + +#if REALSIZE == 4 + limdiff = fabs(trx - trxtmp - totne) - fabs(trx + trxtmp - totne); +#elif REALSIZE == 8 + limdiff = abs(trx - trxtmp - totne) - abs(trx + trxtmp - totne); +#endif + + trxold = trx; + + if (limdiff > idemtol ) { + + // rhoup = rhoup + xtmpup + // rhodown = rhodown + xtmpdown + M_MultiplyScalarSum( &ONE, xtmpup, rhoup); + M_MultiplyScalarSum( &ONE, xtmpdown, rhodown); + + trx = trx + trxtmp; + + } else if ( limdiff < -idemtol ) { + + // rhoup = rhoup - xtmpup + // rhodown = rhodown - xtmpdown + M_MultiplyScalarSum( &MINUS1, xtmpup, rhoup); + M_MultiplyScalarSum( &MINUS1, xtmpdown, rhodown); + + trx = trx - trxtmp; + + } + + idemperr2 = idemperr1; + idemperr1 = idemperr; +#if REALSIZE == 4 + idemperr = fabs( trx - trxold ); +#elif REALSIZE == 8 + idemperr = abs( trx - trxold ); +#endif + +// printf("%d %g %g\n", iter, idemperr, limdiff); + + if ( sp2convint == 0 && iter >= minsp2iter && + (idemperr2 <= idemperr || idemperr <= idemtol) ) breakloop = 1; + +#if REALSIZE == 4 + if ( sp2convint == 1 && fabs(limdiff) <= idemtol) breakloop = 1; +#elif REALSIZE == 8 + if ( sp2convint == 1 && abs(limdiff) <= idemtol) breakloop = 1; +#endif + + cudaThreadSynchronize(); + + } + + if (iter == 100) + printf("SP2 pure has reached 100 iterations: something is wrong! \n"); + + M_Pull(rhoup); + M_Pull(rhodown); + + M_DeallocateLocal(xtmpup); + M_DeallocateDevice(xtmpup); + M_DeallocateLocal(xtmpdown); + M_DeallocateDevice(xtmpdown); + M_DeallocateDevice(rhoup); + M_DeallocateDevice(rhodown); + +} + diff --git a/LATTEQEQ_prntchrg/MATRIX/runmatmult.cu b/LATTEQEQ_prntchrg/MATRIX/runmatmult.cu new file mode 100644 index 00000000000..67c91b7a832 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/runmatmult.cu @@ -0,0 +1,88 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include +#include +#include +#include + +#include "Matrix.h" + +extern int ndevices; +extern int nblocks; + +void runmatmult(int hdim, REAL *x0_pointer, REAL *h_pointer) { + + int nomult = 10; + Matrix xtmp, x0; + struct timeval ptime; + timeval t1, t2; + double elapsedTime; + + M_Init(xtmp, hdim, hdim); + M_InitWithLocal(x0, x0_pointer, hdim, hdim); + + for (int i = 0; i < hdim; i++) { + for (int j = 0; j < hdim; j++) { + x0_pointer[i*hdim + j] = h_pointer[i*hdim + j]; + } + } + + // Copy x0 to all GPUs + M_PushMgpu( x0 ); + + M_CopyMgpu(x0, xtmp); + +/* cudaEvent_t start, stop; + cudaEventCreate(&start); + cudaEventCreate(&stop); + + cudaEventRecord(start); */ + + gettimeofday(&t1, NULL); + + for ( int i = 0; i < nomult; i++) { + M_MultiplyMgpu( &ONE, x0, x0, &ONE, xtmp); + } + + gettimeofday(&t2, NULL); + + elapsedTime = (t2.tv_sec - t1.tv_sec)*1000.0; + elapsedTime += (t2.tv_usec - t1.tv_usec)/1000.0; + + +/* cudaEventRecord(stop); + cudaEventSynchronize(stop); + float milliseconds = 0; + cudaEventElapsedTime(&milliseconds, start, stop); + + printf("%i %f \n", hdim, milliseconds/nomult); */ + printf("%i %f \n", hdim, elapsedTime/double(nomult)); + + M_CopyMgpu(xtmp, x0); + + M_PullMgpu(x0); + + M_DeallocateLocal(xtmp); + M_DeallocateDevice(xtmp); + M_DeallocateDevice(x0); + +} diff --git a/LATTEQEQ_prntchrg/MATRIX/test-SP2Pure.cu b/LATTEQEQ_prntchrg/MATRIX/test-SP2Pure.cu new file mode 100644 index 00000000000..deb9451aa04 --- /dev/null +++ b/LATTEQEQ_prntchrg/MATRIX/test-SP2Pure.cu @@ -0,0 +1,260 @@ +/*!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!*/ + +#include +#include + +#include "Matrix.h" + +void sp2pure_nospin3(REAL bndfil, int hdim, REAL *x0_pointer, REAL maxeval, + REAL *h_pointer, REAL maxminusmin, int minsp2iter, + int sp2convint) { + + int iter, breakloop; + REAL trx, trxtmp, trxold; + REAL occ, limdiff; + REAL idemperr = 0.0, idemperr1 = 0.0, idemperr2 = 0.0; + REAL idemtol = 1.0e-14; + Matrix xtmp, x0, h; + + M_Init(xtmp, hdim, hdim); + M_InitWithLocal(x0, x0_pointer, hdim, hdim); + M_InitWithLocal(h, h_pointer, hdim, hdim); + + occ=bndfil*hdim; + + for (int i = 0; i < hdim; i++) { + for (int j = 0; j < hdim; j++) { + x0_pointer[i*hdim + j] = 0.0; + } + } + + trx = 0.0; + + for (int i = 0; i < hdim; i++) { + x0_pointer[i*hdim + i] = 1.0; + trx += x0_pointer[i*hdim + i]; + } + + /* for (int i = 0; i < hdim; i++) { + for (int j = 0; j < hdim; j++) { + x0_pointer[i*hdim + j] = -h_pointer[i*hdim + j]/maxminusmin; + } + } + + trx = 0.0; + + for (int i = 0; i < hdim; i++) { + x0_pointer[i*hdim + i] = maxeval/maxminusmin + x0_pointer[i*hdim + i]; + trx += x0_pointer[i*hdim + i]; + } + + */ + M_Push(x0); + + iter=0; + + breakloop = 0; + + printf("trx = %f \n", trx); + + M_Copy(x0, xtmp); + cudaThreadSynchronize(); + trxtmp = M_Trace( xtmp ); + cudaThreadSynchronize(); + printf("trxtmp = %f \n", trxtmp); + printf("hdim = %d \n", hdim); + M_Add(x0, xtmp, x0); + cudaThreadSynchronize(); + trx = M_Trace( x0 ); + cudaThreadSynchronize(); + printf("trx2 = %f \n", trx); + +/* while( breakloop == 0 && iter < 100 ) { + + iter++; + + M_Copy(x0, xtmp); + + M_Multiply(-1.0, x0, x0, 1.0, xtmp); + + trxtmp = M_Trace( xtmp ); + + trxold = trx; + + limdiff = fabs(trx - trxtmp - occ) - fabs(trx + trxtmp - occ); + + if (limdiff > idemtol ) { + + M_Add(x0, xtmp, x0); + + trx = trx + trxtmp; + + } else if ( limdiff < -idemtol ) { + + M_Subtract(x0, xtmp, x0); + + trx = trx - trxtmp; + + } + + idemperr2 = idemperr1; + idemperr1 = idemperr; + idemperr = fabs( trx - trxold ); + + printf("%d %g %g %g %g\n", iter, idemperr, trx, limdiff, trxtmp); + + if ( sp2convint == 0 && iter >= minsp2iter && + (idemperr2 <= idemperr || idemperr <= idemtol) ) breakloop = 1; + + if ( sp2convint == 1 && fabs(limdiff) <= idemtol) breakloop = 1; + + } +*/ + if (iter == 100) + printf("SP2 pure has reached 100 iterations: something is wrong! \n"); + + + M_Multiply(2.0, x0, x0); + M_Pull(x0); + + M_DeallocateLocal(xtmp); + M_DeallocateDevice(xtmp); + M_DeallocateDevice(x0); + M_DeallocateDevice(h); +} + + +void sp2pure_spin3(REAL bndfil, int hdim, REAL *rhoup_pointer, REAL *rhodown_pointer, REAL maxeval, REAL *hup_pointer, REAL *hdown_pointer, REAL maxminusmin, int minsp2iter, int sp2convint) { + + int iter, breakloop; + REAL trx, totne, trxtmp, limdiff; + REAL idemtol = 1.0e-14; + + Matrix xtmpup, xtmpdown, rhoup, rhodown, hup, hdown; + M_Init(xtmpup, hdim, hdim); + M_Init(xtmpdown, hdim, hdim); + M_InitWithLocal(rhoup, rhoup_pointer, hdim, hdim); + M_InitWithLocal(rhodown, rhodown_pointer, hdim, hdim); + M_InitWithLocal(hup, hup_pointer, hdim, hdim); + M_InitWithLocal(hdown, hdown_pointer, hdim, hdim); + + // + // We're also using Niklasson's scheme to determine convergence + // + + REAL idemperr = 0.0, idemperr1 = 0.0, idemperr2 = 0.0, trxold; + + totne = 2.0*bndfil*hdim; + + + // + // Start by remapping the two H matrices such that + // all eigenvalues are [0:1]. We have the Gersgorin bounds + // for both Hup and Hdown + // + + for (int i = 0; i < hdim; i++) { + for (int j = 0; j < hdim; j++) { + rhoup_pointer[i*hdim + j] = -hup_pointer[i*hdim + j]/maxminusmin; + rhodown_pointer[i*hdim + j] = -hdown_pointer[i*hdim + j]/maxminusmin; + } + } + + trx = 0.0; + + for (int i = 0; i < hdim; i++) { + + rhoup_pointer[i*hdim + i] = maxeval/maxminusmin + + rhoup_pointer[i*hdim + i]; + rhodown_pointer[i*hdim + i] = maxeval/maxminusmin + + rhodown_pointer[i*hdim + i]; + + trx += rhoup_pointer[i*hdim + i] + rhodown_pointer[i*hdim + i]; + } + + M_Push(rhoup); + M_Push(rhodown); + + iter = 0; + breakloop = 0; + + while (breakloop == 0 && iter < 100) { + + iter++; + + M_Copy(rhoup, xtmpup); + M_Copy(rhodown, xtmpdown); + + M_Multiply(-1.0, rhoup, rhoup, 1.0, xtmpup); + M_Multiply(-1.0, rhodown, rhodown, 1.0, xtmpdown); + + trxtmp = M_Trace( xtmpup ) + M_Trace( xtmpdown ); + + limdiff = fabs(trx - trxtmp - totne) - fabs(trx + trxtmp - totne); + + trxold = trx; + + if (limdiff > idemtol ) { + + M_Add(rhoup, xtmpup, rhoup); + M_Add(rhodown, xtmpdown, rhodown); + + trx = trx + trxtmp; + + } else if ( limdiff < -idemtol ) { + + M_Subtract(rhoup, xtmpup, rhoup); + M_Subtract(rhodown, xtmpdown, rhodown); + + trx = trx - trxtmp; + + } + + idemperr2 = idemperr1; + idemperr1 = idemperr; + idemperr = fabs( trx - trxold ); + +// printf("%d %g %g\n", iter, idemperr, limdiff); + + if ( sp2convint == 0 && iter >= minsp2iter && + (idemperr2 <= idemperr || idemperr <= idemtol) ) breakloop = 1; + + if ( sp2convint == 1 && fabs(limdiff) <= idemtol) breakloop = 1; + + } + + if (iter == 100) + printf("SP2 pure has reached 100 iterations: something is wrong! \n"); + + M_Pull(rhoup); + M_Pull(rhodown); + + M_DeallocateLocal(xtmpup); + M_DeallocateDevice(xtmpup); + M_DeallocateLocal(xtmpdown); + M_DeallocateDevice(xtmpdown); + M_DeallocateDevice(rhoup); + M_DeallocateDevice(rhodown); + M_DeallocateDevice(hup); + M_DeallocateDevice(hdown); +} + diff --git a/LATTEQEQ_prntchrg/MDcontroller b/LATTEQEQ_prntchrg/MDcontroller new file mode 100644 index 00000000000..825e3a7c92c --- /dev/null +++ b/LATTEQEQ_prntchrg/MDcontroller @@ -0,0 +1,20 @@ +MAXITER= 20 +UDNEIGH= 1 +DT= 0.25 +TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM +DUMPFREQ= 250 +RSFREQ= 500 +WRTFREQ= 1 +TOINITTEMP5= 1 +THERMPER= 500 +THERMRUN= 50000 +NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 +PTARGET= 0.0 NPTTYPE= ISO +SHOCKON= 0 +SHOCKSTART= 100000 +SHOCKDIR= 1 +UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 +MDADAPT= 0 +GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 + + diff --git a/LATTEQEQ_prntchrg/Makefile b/LATTEQEQ_prntchrg/Makefile new file mode 100644 index 00000000000..286aa5c2e94 --- /dev/null +++ b/LATTEQEQ_prntchrg/Makefile @@ -0,0 +1,51 @@ +# +# LATTE Makefile +# + +include makefile.CHOICES + +PROGRAMS = LATTE_SINGLE LATTE_DOUBLE LATTEGPU_SINGLE LATTEGPU_DOUBLE LATTE_DBCSR_DOUBLE LATTE_DBCSR_SINGLE + +MY_PATH=$(shell pwd) + +all : +ifeq ($(GPUOPT),ON) + (cd MATRIX; make; cd ..) +endif + (rm liblatte.a; cd src; make; cd ..) + +lammps : + (rm liblatte.a; cd src; make; cd ..) + (cd $(HOME)/lammps/src; cd STUBS/; make clean; make; cd .. ; touch fix_latte.cpp; make serial; cd -) + +src : + (rm liblatte.a; cd src; make; cd ..) + +docs : + (cd ./src; doxygen Doxyfile.in) + (cd ./doc/latex/ ; make ; cd ../../) + (cp ./doc/latex/refman.pdf ./Manual/) + +test : + (./tests/run_test.sh) + +test_lmp : + (./tests/run_test_lmp.sh) + +cov : + (./tests/run_cov) + +matrix : +ifeq ($(GPUOPT),ON) + (cd MATRIX; make; cd ..) +endif + +clean : + (cd MATRIX; make clean; cd ..) + (cd src; make clean; cd ..) + rm *.a + +veryclean : + (cd MATRIX; make clean; cd ..) + (cd src; make clean; cd ..) + rm $(PROGRAMS) *.a diff --git a/LATTEQEQ_prntchrg/Manual/LATTE_manual.pdf b/LATTEQEQ_prntchrg/Manual/LATTE_manual.pdf new file mode 100644 index 00000000000..40d704409c6 Binary files /dev/null and b/LATTEQEQ_prntchrg/Manual/LATTE_manual.pdf differ diff --git a/LATTEQEQ_prntchrg/Manual/refman.pdf b/LATTEQEQ_prntchrg/Manual/refman.pdf new file mode 100644 index 00000000000..a1c725662bc Binary files /dev/null and b/LATTEQEQ_prntchrg/Manual/refman.pdf differ diff --git a/LATTEQEQ_prntchrg/README.md b/LATTEQEQ_prntchrg/README.md new file mode 100644 index 00000000000..ebc62f44a0d --- /dev/null +++ b/LATTEQEQ_prntchrg/README.md @@ -0,0 +1,46 @@ +[![Build Status](https://travis-ci.org/lanl/LATTE.svg?branch=master)](https://travis-ci.org/lanl/LATTE) +[![codecov](https://codecov.io/gh/lanl/LATTE/branch/master/graph/badge.svg)](https://codecov.io/gh/lanl/LATTE) + +# LATTE + +Open source density functional tight binding molecular dynamics. + +#LA-CC-10-004 + +This material was produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos National Laboratory (LANL), which is operated by Los Alamos National Security, LLC for the U.S. Department of Energy. The U.S. Government has rights to use, reproduce, and distribute this software. NEITHER THE GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS SOFTWARE. If software is modified to produce derivative works, such modified software should be clearly marked, so as not to confuse it with the version available from LANL. + +Additionally, this program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; version 2.0 of the License. Accordingly, this program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. + +# Authors + +Nicolas Bock (T-1) +Marc J. Cawkwell (T-1) +Josh D. Coe (T-1) +Aditi Krishnapriyan (T-1) +Matthew P. Kroonblawd (T-1) +Adam Lang (T-1) +Enrique Martinez Saez (MST-8) +Susan M. Mniszewski (CCS-3) +Christian F. A. Negre (T-1) +Anders M. N. Niklasson (T-1) +Edward Sanville (T-1) +Mitchell A. Wood (T-1) +Ping Yang (T-1) + +Los Alamos National Laboratory + + +# Citing + +To cite the code, please proceed as follows: + +[![DOI](https://zenodo.org/badge/75976231.svg)](https://zenodo.org/badge/latestdoi/75976231) + +with the following `bibtex` citation: + + @misc{LATTE, + title = {LATTE}, + url = {https://github.com/lanl/LATTE}, + author = {N. Bock and M. J. Cawkwell and J. D. Coe and A. Krishnapriyan and M. P. Kroonblawd and A. Lang and E. Martinez Saez and S. M. Mniszewski and C. F. A. Negre and A. M. N. Niklasson and E. Sanville and M. A. Wood and P. Yang}, + year = {2008} + } diff --git a/LATTEQEQ_prntchrg/Restarts/restartMD.12000.dat b/LATTEQEQ_prntchrg/Restarts/restartMD.12000.dat new file mode 100644 index 00000000000..5b4b4af207a --- /dev/null +++ b/LATTEQEQ_prntchrg/Restarts/restartMD.12000.dat @@ -0,0 +1,667 @@ +Iter= 12000 + 140 + 12.115171999999999 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 12.115171999999999 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 12.115171999999999 +C 11.929863451571 10.255115157975 10.560888399605 +N 11.690215444735 11.681151884543 10.388414891840 +H 0.82692408073018 10.045855547413 10.669533085903 +H 11.396827543645 9.7875080488504 11.387541318552 +H 11.622212688269 9.6851511589529 9.7280134814174 +O 0.47183327591945 0.22633827695192 9.9979250584900 +O 10.575750410462 0.47185706230976E-01 10.744045289768 +C 9.9435888796591 4.2791201011869 6.0346745909932 +N 10.627450522708 5.3097837970221 5.2648418940813 +H 10.474646231382 4.2140906648882 7.0046340843598 +H 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1.500000 3.500000 4.000000 + C N pps 6.954600 -1.188456 -0.808043 0.000000 0.000000 1.500000 3.500000 4.000000 -0.350240 -0.467439 -1.849316 1.854403 -0.988471 1.500000 3.500000 4.000000 + C N ppp -2.921605 -2.203548 -0.409424 0.000000 0.000000 1.500000 3.500000 4.000000 0.158424 -2.114409 -0.582346 -0.051076 -0.006183 1.500000 3.500000 4.000000 + C O sss -13.986685 -1.931973 -0.432011 0.000000 0.000000 1.200000 3.500000 4.000000 0.375339 -1.547372 -0.642492 0.020614 -0.026699 1.200000 3.500000 4.000000 + C O sps 10.718738 -1.389459 -0.182128 0.000000 0.000000 1.200000 3.500000 4.000000 -0.373027 -0.776043 -1.019920 0.257539 -0.102838 1.200000 3.500000 4.000000 + O C sps 14.194791 -1.371650 -0.248285 0.000000 0.000000 1.200000 3.500000 4.000000 -0.458068 -1.035067 -0.937868 0.190562 -0.077841 1.200000 3.500000 4.000000 + C O pps 8.622023 -0.557144 -0.938551 0.000000 0.000000 1.200000 3.500000 4.000000 -0.322293 0.795473 -3.476601 2.589965 -0.897800 1.200000 3.500000 4.000000 + C O ppp 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0.000000 0.000000 1.200000 3.500000 4.000000 -0.362143 -1.285274 -0.939591 0.204641 -0.106438 1.200000 3.500000 4.000000 + O O pps 9.235469 -1.131474 -0.924535 0.000000 0.000000 1.200000 3.500000 4.000000 -0.312044 0.121814 -2.519352 1.681266 -0.644566 1.200000 3.500000 4.000000 + O O ppp -4.526526 -2.487174 -0.201464 0.000000 0.000000 1.200000 3.500000 4.000000 0.193010 -2.168462 -0.580629 -0.105104 0.004891 1.200000 3.500000 4.000000 + H O sss -12.189103 -1.800097 -0.325933 0.000000 0.000000 1.000000 3.500000 4.000000 0.404725 -1.702546 -0.707938 0.074904 -0.039922 1.000000 3.500000 4.000000 + H O sps 9.518733 -1.333235 -0.393710 0.000000 0.000000 1.000000 3.500000 4.000000 -0.447660 -0.952979 -1.163537 0.400616 -0.156965 1.000000 3.500000 4.000000 + H N sss -12.631030 -1.585597 -0.250969 0.000000 0.000000 1.000000 3.500000 4.000000 0.446693 -1.500463 -0.657448 0.065741 -0.037004 1.000000 3.500000 4.000000 + H N sps 9.837852 -1.234850 -0.324283 0.000000 0.000000 1.000000 3.500000 4.000000 -0.501530 -0.785734 -1.123232 0.394878 -0.148501 1.000000 3.500000 4.000000 + C C sss -9.197237 -1.607050 -0.535057 0.000000 0.000000 1.400000 3.500000 4.000000 0.346977 -1.519820 -0.570812 -0.013518 -0.015829 1.400000 3.500000 4.000000 + C C sps 8.562436 -0.980182 -0.646929 0.000000 0.000000 1.400000 3.500000 4.000000 -0.400467 -0.984048 -0.853949 0.157178 -0.073381 1.400000 3.500000 4.000000 + C C pps 6.614756 -0.528591 -0.951460 0.000000 0.000000 1.400000 3.500000 4.000000 -0.382417 0.102889 -2.786680 2.646356 -1.134320 1.400000 3.500000 4.000000 + C C ppp -3.678302 -1.881668 -0.255951 0.000000 0.000000 1.400000 3.500000 4.000000 0.214357 -1.948923 -0.578323 -0.034356 -0.007257 1.400000 3.500000 4.000000 + H C sss -9.235812 -1.372683 -0.408433 0.000000 0.000000 1.100000 3.500000 4.000000 0.416003 -1.459596 -0.654874 0.009140 -0.012658 1.100000 3.500000 4.000000 + H C sps 8.104851 -0.936099 -0.626219 0.000000 0.000000 1.100000 3.500000 4.000000 -0.495695 -0.901626 -1.007214 0.189808 -0.057087 1.100000 3.500000 4.000000 + H H sss -9.400000 -1.145903 -0.391777 0.000000 0.000000 0.750000 3.500000 4.000000 0.575007 -1.391261 -0.778831 0.080209 -0.017759 0.750000 3.500000 4.000000 diff --git a/LATTEQEQ_prntchrg/TBparam/JCTC-2017.params/electrons.dat b/LATTEQEQ_prntchrg/TBparam/JCTC-2017.params/electrons.dat new file mode 100644 index 00000000000..4aacf3a32a9 --- /dev/null +++ b/LATTEQEQ_prntchrg/TBparam/JCTC-2017.params/electrons.dat @@ -0,0 +1,6 @@ +Noelem= 4 +E basis Nelec Es Ep Ed Ef Mass HubbardU Wss Wpp Wdd Wff +C sp 4.0 -13.719900 -5.254100 0.000000 0.000000 12.010000 14.240811 0.00000 -0.618100 0.000000 0.000000 +H s 1.0 -6.483500 0.000000 0.000000 0.000000 1.007900 12.054683 -2.23400 0.000000 0.000000 0.000000 +N sp 5.0 -18.556500 -7.062500 0.000000 0.000000 14.006700 17.372900 0.00000 -0.693400 0.000000 0.000000 +O sp 6.0 -23.937700 -9.003500 0.000000 0.000000 15.999400 11.876141 0.00000 -0.757650 0.000000 0.000000 diff --git a/LATTEQEQ_prntchrg/TBparam/JCTC-2017.params/ppots.nonortho b/LATTEQEQ_prntchrg/TBparam/JCTC-2017.params/ppots.nonortho new file mode 100644 index 00000000000..e88b4c989c2 --- /dev/null +++ b/LATTEQEQ_prntchrg/TBparam/JCTC-2017.params/ppots.nonortho @@ -0,0 +1,12 @@ +Nopps= 10 +E1 E2 A0 A1 A2 A3 A4 R0 X C R1 Rcut + N O 14.005908 19.769009 -46.607006 38.399015 -12.656658 0.000000 0.000000 0.000000 1.600000 1.700000 + C N 98.283078 10.289077 -27.709052 22.099235 -6.7964620 0.000000 0.000000 0.000000 1.600000 1.700000 + N N 40.335850 14.958977 -36.644093 29.219613 -8.9187830 0.000000 0.000000 0.000000 1.600000 1.700000 + C O 0.916287 30.115416 -59.612502 45.114207 -13.200384 0.000000 0.000000 0.000000 1.500000 1.600000 + N H 0.664002 28.086622 -63.415978 53.301425 -17.343446 0.000000 0.000000 0.000000 1.300000 1.400000 + O O 11.833452 19.281518 -45.763767 37.924165 -12.006535 0.000000 0.000000 0.000000 1.500000 1.600000 + O H 0.484351 33.176296 -81.154354 74.931992 -26.796460 0.000000 0.000000 0.000000 1.200000 1.300000 + C H 1.094168 28.606497 -71.558353 65.967464 -23.372892 0.000000 0.000000 0.000000 1.200000 1.300000 + C C 3.927770 24.439989 -51.156433 39.032536 -11.321277 0.000000 0.000000 0.000000 1.600000 1.700000 + H H 8.194700 16.371100 -75.246500 106.703000 -59.105700 0.000000 0.000000 0.000000 0.800000 0.900000 diff --git a/LATTEQEQ_prntchrg/TBparam/README.md b/LATTEQEQ_prntchrg/TBparam/README.md new file mode 100644 index 00000000000..f500a60c906 --- /dev/null +++ b/LATTEQEQ_prntchrg/TBparam/README.md @@ -0,0 +1,8 @@ +LATTE TB PARAMETERS +=================== + +This folder contains the most recently (September 2017) updated TB +parameter for the LATTE code. Please cite: + + +We keep the previous (2016) version in case they are needed. diff --git a/LATTEQEQ_prntchrg/TBparam/bondints.nonortho b/LATTEQEQ_prntchrg/TBparam/bondints.nonortho new file mode 100644 index 00000000000..5a4554b3520 --- /dev/null +++ b/LATTEQEQ_prntchrg/TBparam/bondints.nonortho @@ -0,0 +1,41 @@ +Noints= 39 +Element1 Element2 Kind H0 B1 B2 B3 B4 B5 R1 Rcut H0 B1 B2 B3 B4 B5 R1 Rcut +N O sss -9.360078 -1.293118 -0.379415 0.000000 0.000000 1.200000 3.500000 4.000000 0.340064 -1.703613 -0.622348 0.036738 -0.040158 1.200000 3.500000 4.000000 +N O sps 10.309052 -0.981652 -0.828497 0.000000 0.000000 1.200000 3.500000 4.000000 -0.370946 -1.040947 -0.931097 0.252441 -0.115450 1.200000 3.500000 4.000000 +O N sps 10.723048 -0.454312 -0.916563 0.000000 0.000000 1.200000 3.500000 4.000000 -0.420014 -1.107918 -0.905594 0.188424 -0.088365 1.200000 3.500000 4.000000 +N O pps 9.259131 -0.734112 -1.023762 0.000000 0.000000 1.200000 3.500000 4.000000 -0.314073 0.499050 -2.914288 2.067657 -0.738439 1.200000 3.500000 4.000000 +N O ppp -4.532623 -1.999631 -0.286275 0.000000 0.000000 1.200000 3.500000 4.000000 0.223937 -1.991867 -0.537630 -0.081270 -0.004130 1.200000 3.500000 4.000000 +C N sss -7.409712 -1.940942 -0.219762 0.000000 0.000000 1.500000 3.500000 4.000000 0.263438 -1.754525 -0.584215 -0.007801 -0.021729 1.500000 3.500000 4.000000 +C N sps 7.501761 -1.211169 -0.373905 0.000000 0.000000 1.500000 3.500000 4.000000 -0.326609 -1.197485 -0.807786 0.134891 -0.084373 1.500000 3.500000 4.000000 +N C sps 8.697591 -1.267240 -0.178484 0.000000 0.000000 1.500000 3.500000 4.000000 -0.337943 -1.335442 -0.769693 0.119373 -0.079493 1.500000 3.500000 4.000000 +C N pps 6.954600 -1.188456 -0.808043 0.000000 0.000000 1.500000 3.500000 4.000000 -0.350240 -0.467439 -1.849316 1.854403 -0.988471 1.500000 3.500000 4.000000 +C N ppp -2.921605 -2.203548 -0.409424 0.000000 0.000000 1.500000 3.500000 4.000000 0.158424 -2.114409 -0.582346 -0.051076 -0.006183 1.500000 3.500000 4.000000 +C O sss -13.986685 -1.931973 -0.432011 0.000000 0.000000 1.200000 3.500000 4.000000 0.375339 -1.547372 -0.642492 0.020614 -0.026699 1.200000 3.500000 4.000000 +C O sps 10.718738 -1.389459 -0.182128 0.000000 0.000000 1.200000 3.500000 4.000000 -0.373027 -0.776043 -1.019920 0.257539 -0.102838 1.200000 3.500000 4.000000 +O C sps 14.194791 -1.371650 -0.248285 0.000000 0.000000 1.200000 3.500000 4.000000 -0.458068 -1.035067 -0.937868 0.190562 -0.077841 1.200000 3.500000 4.000000 +C O pps 8.622023 -0.557144 -0.938551 0.000000 0.000000 1.200000 3.500000 4.000000 -0.322293 0.795473 -3.476601 2.589965 -0.897800 1.200000 3.500000 4.000000 +C O ppp -5.327397 -2.190160 -0.089303 0.000000 0.000000 1.200000 3.500000 4.000000 0.244570 -1.922717 -0.573671 -0.057280 -0.004108 1.200000 3.500000 4.000000 +N N sss -7.165811 -2.348869 -0.541905 0.000000 0.000000 1.500000 3.500000 4.000000 0.231654 -1.879002 -0.572765 -0.004579 -0.031106 1.500000 3.500000 4.000000 +N N sps 8.212268 -1.499123 -0.526440 0.000000 0.000000 1.500000 3.500000 4.000000 -0.305271 -1.385158 -0.751032 0.114531 -0.090839 1.500000 3.500000 4.000000 +N N pps 7.102331 -1.252366 -0.552533 0.000000 0.000000 1.500000 3.500000 4.000000 -0.324668 -0.547805 -1.638658 1.495168 -0.827868 1.500000 3.500000 4.000000 +N N ppp -2.828938 -2.376886 -0.560898 0.000000 0.000000 1.500000 3.500000 4.000000 0.142909 -2.162036 -0.571942 -0.071640 -0.004682 1.500000 3.500000 4.000000 +O O sss -14.387756 -2.244278 -1.645605 0.000000 0.000000 1.200000 3.500000 4.000000 0.296445 -1.911896 -0.663451 0.038054 -0.046608 1.200000 3.500000 4.000000 +O O sps 13.699127 -1.602358 -0.114474 0.000000 0.000000 1.200000 3.500000 4.000000 -0.362143 -1.285274 -0.939591 0.204641 -0.106438 1.200000 3.500000 4.000000 +O O pps 9.235469 -1.131474 -0.924535 0.000000 0.000000 1.200000 3.500000 4.000000 -0.312044 0.121814 -2.519352 1.681266 -0.644566 1.200000 3.500000 4.000000 +O O ppp -4.526526 -2.487174 -0.201464 0.000000 0.000000 1.200000 3.500000 4.000000 0.193010 -2.168462 -0.580629 -0.105104 0.004891 1.200000 3.500000 4.000000 +H O sss -12.189103 -1.800097 -0.325933 0.000000 0.000000 1.000000 3.500000 4.000000 0.404725 -1.702546 -0.707938 0.074904 -0.039922 1.000000 3.500000 4.000000 +H O sps 9.518733 -1.333235 -0.393710 0.000000 0.000000 1.000000 3.500000 4.000000 -0.447660 -0.952979 -1.163537 0.400616 -0.156965 1.000000 3.500000 4.000000 +H N sss -12.631030 -1.585597 -0.250969 0.000000 0.000000 1.000000 3.500000 4.000000 0.446693 -1.500463 -0.657448 0.065741 -0.037004 1.000000 3.500000 4.000000 +H N sps 9.837852 -1.234850 -0.324283 0.000000 0.000000 1.000000 3.500000 4.000000 -0.501530 -0.785734 -1.123232 0.394878 -0.148501 1.000000 3.500000 4.000000 +C C sss -9.197237 -1.607050 -0.535057 0.000000 0.000000 1.400000 3.500000 4.000000 0.346977 -1.519820 -0.570812 -0.013518 -0.015829 1.400000 3.500000 4.000000 +C C sps 8.562436 -0.980182 -0.646929 0.000000 0.000000 1.400000 3.500000 4.000000 -0.400467 -0.984048 -0.853949 0.157178 -0.073381 1.400000 3.500000 4.000000 +C C pps 6.614756 -0.528591 -0.951460 0.000000 0.000000 1.400000 3.500000 4.000000 -0.382417 0.102889 -2.786680 2.646356 -1.134320 1.400000 3.500000 4.000000 +C C ppp -3.678302 -1.881668 -0.255951 0.000000 0.000000 1.400000 3.500000 4.000000 0.214357 -1.948923 -0.578323 -0.034356 -0.007257 1.400000 3.500000 4.000000 +H C sss -9.235812 -1.372683 -0.408433 0.000000 0.000000 1.100000 3.500000 4.000000 0.416003 -1.459596 -0.654874 0.009140 -0.012658 1.100000 3.500000 4.000000 +H C sps 8.104851 -0.936099 -0.626219 0.000000 0.000000 1.100000 3.500000 4.000000 -0.495695 -0.901626 -1.007214 0.189808 -0.057087 1.100000 3.500000 4.000000 +H H sss -9.400000 -1.145903 -0.391777 0.000000 0.000000 0.750000 3.500000 4.000000 0.575007 -1.391261 -0.778831 0.080209 -0.017759 0.750000 3.500000 4.000000 +W W sss -2.63332044 -0.71100562 -0.27081645 0.03306840 -0.00393097 2.73 6.00 7.00 0.28895119 -0.91180491 -0.22236240 0.00062879 0.00223537 2.73 6.00 7.00 +W W sds -1.48671751 -0.42509143 -0.65004572 0.29520069 -0.06194951 2.73 6.00 7.00 0.14376383 -0.45157088 -0.59271709 0.18666281 -0.03366047 2.73 6.00 7.00 +W W dds -1.70672948 -1.10134419 -0.01972556 -0.04301193 0.00482517 2.73 6.00 7.00 0.11587117 -0.53362062 -0.52285554 0.14742450 -0.02563750 2.73 6.00 7.00 +W W ddp 1.41731714 -1.52300320 -0.03534115 -0.03114721 0.00393409 2.73 6.00 7.00 -0.11180069 -1.33376345 -0.26519523 0.05629322 -0.01154228 2.73 6.00 7.00 +W W ddd -0.32269993 -1.97500297 -0.00061059 -0.03674107 0.00594063 2.73 6.00 7.00 0.02602319 -1.93947083 -0.12231373 0.00539735 -0.00134363 2.73 6.00 7.00 diff --git a/LATTEQEQ_prntchrg/TBparam/bondints.nonortho.MgO b/LATTEQEQ_prntchrg/TBparam/bondints.nonortho.MgO new file mode 100644 index 00000000000..97c30e92373 --- /dev/null +++ b/LATTEQEQ_prntchrg/TBparam/bondints.nonortho.MgO @@ -0,0 +1,15 @@ +Noints= 13 +Element1 Element2 Kind H0 B1 B2 B3 B4 B5 R1 Rcut H0 B1 B2 B3 B4 B5 R1 Rcut +Mg O sss -3.885040 -1.095411 -0.308908 0.000000 0.000000 2.100000 4.500000 5.000000 0.163246 -1.634481 -0.465299 0.007980 -0.005456 2.100000 4.500000 5.000000 +Mg O sps 3.257643 -0.809926 -0.583932 0.000000 0.000000 2.100000 4.500000 5.000000 -0.207921 -1.010467 -0.615044 0.085237 -0.025786 2.100000 4.500000 5.000000 +O Mg sps 6.334109 -1.119474 -0.522146 0.000000 0.000000 2.100000 4.500000 5.000000 -0.285538 -1.359364 -0.542213 0.028240 -0.009651 2.100000 4.500000 5.000000 +Mg O pps 3.900000 -0.319598 -0.566728 0.000000 0.000000 2.100000 4.500000 5.000000 -0.293470 -0.490891 -0.979695 0.343956 -0.101020 2.100000 4.500000 5.000000 +Mg O ppp -1.600468 -1.215227 -0.504211 0.000000 0.000000 2.100000 4.500000 5.000000 0.107439 -1.771784 -0.406930 -0.008818 -0.002532 2.100000 4.500000 5.000000 +O O sss -0.187226 -2.804196 -0.206021 0.000000 0.000000 3.000000 4.000000 4.500000 0.004175 -3.168261 -0.410265 -0.009208 -0.003209 3.000000 4.000000 4.500000 +O O sps 0.250386 -2.758224 -0.190035 0.000000 0.000000 3.000000 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-2.027203 -0.386320 -0.024555 -0.007992 3.000000 5.000000 5.500000 diff --git a/LATTEQEQ_prntchrg/TBparam/bondints.table b/LATTEQEQ_prntchrg/TBparam/bondints.table new file mode 100644 index 00000000000..560f9e4eac6 --- /dev/null +++ b/LATTEQEQ_prntchrg/TBparam/bondints.table @@ -0,0 +1,5016 @@ + NOINT= 5 + W W sss + 1001 + 0.500000000 0.766705990 -2.10247993 + 0.506500006 0.766651988 -2.11840010 + 0.513000011 0.766587019 -2.13434005 + 0.519500017 0.766511977 -2.15028000 + 0.526000023 0.766426980 -2.16622996 + 0.532500029 0.766331017 -2.18217993 + 0.538999975 0.766224980 -2.19813991 + 0.545499980 0.766107976 -2.21410990 + 0.551999986 0.765981019 -2.23007989 + 0.558499992 0.765842974 -2.24604988 + 0.564999998 0.765694022 -2.26202011 + 0.571500003 0.765536010 -2.27799010 + 0.578000009 0.765366018 -2.29396009 + 0.584500015 0.765186012 -2.30992007 + 0.591000021 0.764994979 -2.32588005 + 0.597500026 0.764793992 -2.34183002 + 0.603999972 0.764581978 -2.35776997 + 0.610499978 0.764358997 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b/LATTEQEQ_prntchrg/bl/getmols.f90 @@ -0,0 +1,396 @@ +PROGRAM CFGIR + + IMPLICIT NONE + + INTEGER :: I, J, K, STEP, COUNT, II, JJ, KK, NOMOL, MYATS + INTEGER, ALLOCATABLE :: NEBS(:,:,:), NNEB(:) + INTEGER :: STACKINDEX, ATOMINDEX1, MOLECULEINDEX=1 + INTEGER, PARAMETER :: NATS = 336 + INTEGER, PARAMETER :: NC = 16*7, NH = 16*5, NN = 16*3, NO = 16*6 + INTEGER, ALLOCATABLE :: NEIGHBORINDEXSTACK(:), ATOMINDEXSTACK(:) + INTEGER, ALLOCATABLE :: MOLID(:) + REAL :: X(3,NATS) + REAL :: F(3,NATS), Y2 + REAL :: V(3,NATS), Q(NATS), BOX(3,3), R2, RIJ(3), MAGR, MYQ + CHARACTER(LEN=50) :: Y, FLNM + CHARACTER(LEN=2) :: NSPEC(4) + CHARACTER(LEN=2) :: SPEC(NATS) + + + OPEN(UNIT=11, STATUS="OLD", FILE="dump2atomeye.494500.cfg") + + READ(11,*) Y, Y, Y, Y, I + READ(11,*) Y, Y, Y2, Y + READ(11,*) Y, Y, Y, BOX(1,1), Y + READ(11,*) Y, Y, Y, BOX(1,2), Y + READ(11,*) Y, Y, Y, BOX(1,3), Y + READ(11,*) Y, Y, Y, BOX(2,1), Y + READ(11,*) Y, Y, Y, BOX(2,2), Y + READ(11,*) Y, Y, Y, BOX(2,3), Y + READ(11,*) Y, Y, Y, BOX(3,1), Y + READ(11,*) Y, Y, Y, BOX(3,2), Y + READ(11,*) Y, Y, Y, BOX(3,3), Y + READ(11,*) Y, Y, I + READ(11,*) Y, Y, Y + READ(11,*) Y, Y, Y + READ(11,*) Y, Y, Y + READ(11,*) Y, Y, Y + READ(11,*) Y, Y, Y + READ(11,*) Y, Y, Y + + READ(11,*) Y2 + READ(11,*) Y + + COUNT = 0 + + DO I = 1, NC + + COUNT = COUNT + 1 + READ(11,*) X(1,COUNT), X(2,COUNT), X(3,COUNT), & + V(1,COUNT), V(2,COUNT), V(3,COUNT), & + F(1,COUNT), F(2,COUNT), F(3,COUNT), & + Y2, Y2, Q(COUNT) + + SPEC(COUNT) = "C" + + ENDDO + + READ(11,*) Y2 + READ(11,*) Y + + DO I = 1, NH + + COUNT = COUNT + 1 + READ(11,*) X(1,COUNT), X(2,COUNT), X(3,COUNT), & + V(1,COUNT), V(2,COUNT), V(3,COUNT), & + F(1,COUNT), F(2,COUNT), F(3,COUNT), & + Y2, Y2, Q(COUNT) + + SPEC(COUNT) = "H" + + ENDDO + + READ(11,*) Y2 + READ(11,*) Y + + DO I = 1, NN + + COUNT = COUNT + 1 + READ(11,*) X(1,COUNT), X(2,COUNT), X(3,COUNT), & + V(1,COUNT), V(2,COUNT), V(3,COUNT), & + F(1,COUNT), F(2,COUNT), F(3,COUNT), & + Y2, Y2, Q(COUNT) + + SPEC(COUNT) = "N" + + ENDDO + + READ(11,*) Y2 + READ(11,*) Y + + DO I = 1, NO + + COUNT = COUNT + 1 + READ(11,*) X(1,COUNT), X(2,COUNT), X(3,COUNT), & + V(1,COUNT), V(2,COUNT), V(3,COUNT), & + F(1,COUNT), F(2,COUNT), F(3,COUNT), & + Y2, Y2, Q(COUNT) + + SPEC(COUNT) = "O" + + ENDDO + + CLOSE(11) + + + DO I = 1, NATS + X(1,I) = X(1,I)*BOX(1,1) + X(2,I) = X(2,I)*BOX(2,2) + X(3,I) = X(3,I)*BOX(3,3) + ENDDO + + ALLOCATE(NEBS(NATS,NATS,4), NNEB(NATS), MOLID(NATS)) + + NEBS = 0 + NNEB = 0 + + DO I = 1, NATS + DO J = 1, NATS + + DO II = -1, 1 + DO JJ = -1, 1 + DO KK = -1, 1 + + RIJ(1) = X(1,J) + REAL(II)*BOX(1,1) + & + REAL(JJ)*BOX(2,1) + REAL(KK)*BOX(3,1) - X(1,I) + + RIJ(2) = X(2,J) + REAL(II)*BOX(1,2) + & + REAL(JJ)*BOX(2,2) + REAL(KK)*BOX(3,2) - X(2,I) + + RIJ(3) = X(3,J) + REAL(II)*BOX(1,3) + & + REAL(JJ)*BOX(2,3) + REAL(KK)*BOX(3,3) - X(3,I) + + R2 = RIJ(1)*RIJ(1) + RIJ(2)*RIJ(2) + RIJ(3)*RIJ(3) + + MAGR = SQRT(R2) + + IF (SPEC(I) .EQ. "C" .AND. SPEC(J) .EQ. "C" & + .AND. MAGR .LT. 1.6) THEN + + NNEB(I) = NNEB(I) + 1 + NEBS(I,NNEB(I), 1) = J + + ELSEIF (SPEC(I) .EQ. "C" .AND. SPEC(J) .EQ. "H" & + .AND. MAGR .LT. 1.2) THEN + + NNEB(I) = NNEB(I) + 1 + NEBS(I,NNEB(I), 1) = J + + ELSEIF (SPEC(I) .EQ. "C" .AND. SPEC(J) .EQ. "N" & + .AND. MAGR .LT. 1.6) THEN + + NNEB(I) = NNEB(I) + 1 + NEBS(I,NNEB(I), 1) = J + + ELSEIF (SPEC(I) .EQ. "C" .AND. SPEC(J) .EQ. "O" & + .AND. MAGR .LT. 1.4) THEN + + NNEB(I) = NNEB(I) + 1 + NEBS(I,NNEB(I), 1) = J + + + ELSEIF (SPEC(I) .EQ. "O" .AND. SPEC(J) .EQ. "C" & + .AND. MAGR .LT. 1.4) THEN + + NNEB(I) = NNEB(I) + 1 + NEBS(I,NNEB(I), 1) = J + + ELSEIF (SPEC(I) .EQ. "O" .AND. SPEC(J) .EQ. "H" & + .AND. MAGR .LT. 1.2) THEN + + NNEB(I) = NNEB(I) + 1 + NEBS(I,NNEB(I), 1) = J + + + ELSEIF (SPEC(I) .EQ. "O" .AND. SPEC(J) .EQ. "N" & + .AND. MAGR .LT. 1.5) THEN + + NNEB(I) = NNEB(I) + 1 + NEBS(I,NNEB(I), 1) = J + + ELSEIF (SPEC(I) .EQ. "O" .AND. SPEC(J) .EQ. "O" & + .AND. MAGR .LT. 1.4) THEN + + NNEB(I) = NNEB(I) + 1 + NEBS(I,NNEB(I), 1) = J + + ELSEIF (SPEC(I) .EQ. "N" .AND. SPEC(J) .EQ. "C" & + .AND. MAGR .LT. 1.6) THEN + + NNEB(I) = NNEB(I) + 1 + NEBS(I,NNEB(I), 1) = J + + ELSEIF (SPEC(I) .EQ. "N" .AND. SPEC(J) .EQ. "H" & + .AND. MAGR .LT. 1.2) THEN + + NNEB(I) = NNEB(I) + 1 + NEBS(I,NNEB(I), 1) = J + + ELSEIF (SPEC(I) .EQ. "N" .AND. SPEC(J) .EQ. "N" & + .AND. MAGR .LT. 1.5) THEN + + NNEB(I) = NNEB(I) + 1 + NEBS(I,NNEB(I), 1) = J + + ELSEIF (SPEC(I) .EQ. "N" .AND. SPEC(J) .EQ. "O" & + .AND. MAGR .LT. 1.5) THEN + + NNEB(I) = NNEB(I) + 1 + NEBS(I,NNEB(I), 1) = J + + ELSEIF (SPEC(I) .EQ. "H" .AND. SPEC(J) .EQ. "C" & + .AND. MAGR .LT. 1.2) THEN + + NNEB(I) = NNEB(I) + 1 + NEBS(I,NNEB(I), 1) = J + + ELSEIF (SPEC(I) .EQ. "H" .AND. SPEC(J) .EQ. "N" & + .AND. MAGR .LT. 1.2) THEN + + NNEB(I) = NNEB(I) + 1 + NEBS(I,NNEB(I), 1) = J + + ELSEIF (SPEC(I) .EQ. "H" .AND. SPEC(J) .EQ. "O" & + .AND. MAGR .LT. 1.2) THEN + + NNEB(I) = NNEB(I) + 1 + NEBS(I,NNEB(I), 1) = J + + ELSEIF (SPEC(I) .EQ. "H" .AND. SPEC(J) .EQ. "H" & + .AND. MAGR .LT. 0.85) THEN + + NNEB(I) = NNEB(I) + 1 + NEBS(I,NNEB(I), 1) = J + + ENDIF + +! IF (R2 .LT. 1.55**2) THEN +! NNEB(I) = NNEB(I) + 1 +!! NEBS(I, NNEB(I), 1) = J +! NEBS(I, NNEB(I), 2) = II +! NEBS(I, NNEB(I), 3) = JJ +! NEBS(I, NNEB(I), 4) = KK +! ENDIF + + ENDDO + ENDDO + ENDDO + ENDDO + ENDDO + + ALLOCATE(ATOMINDEXSTACK(NATS+1)) + ALLOCATE(NEIGHBORINDEXSTACK(NATS+1)) + + DO ATOMINDEX1 = 1, NATS + MOLID(ATOMINDEX1) = 0 + END DO + + ! + ! WE NEED TO TRAVERSE THE NEIGHBOR TREE, SO WE'LL USE A STACK + ! OF INDICES INTO THE NEIGHBOR LISTS, AND SKIP OVER BRANCHES + ! WE'VE ALREADY DONE + ! + + STACKINDEX = 1 + ATOMINDEXSTACK(1) = 0 + + DO + + ! + ! SET UP ATOMINDEXSTACK + ! + + IF (STACKINDEX .GT. 1) THEN + + ATOMINDEXSTACK(STACKINDEX) = & + NEBS(ATOMINDEXSTACK(STACKINDEX-1), & + NEIGHBORINDEXSTACK(STACKINDEX), 1) + + END IF + + ! + ! DEAL WITH CURRENT ATOM + ! + + IF (ATOMINDEXSTACK(STACKINDEX) .GT. 0) THEN + + IF (MOLID(ATOMINDEXSTACK(STACKINDEX)) .EQ. 0) THEN + + MOLID(ATOMINDEXSTACK(STACKINDEX)) = MOLECULEINDEX + + STACKINDEX = STACKINDEX+1 + + NEIGHBORINDEXSTACK(STACKINDEX) = 0 + + END IF + END IF + + ! + ! INCREMENT THE CURRENT ATOM + ! + + IF (STACKINDEX .GT. 1) THEN + + NEIGHBORINDEXSTACK(STACKINDEX) = NEIGHBORINDEXSTACK(STACKINDEX) + 1 + + ELSE IF (STACKINDEX .EQ. 1) THEN + + ATOMINDEXSTACK(STACKINDEX) = ATOMINDEXSTACK(STACKINDEX) + 1 + + END IF + + ! + ! CHECK BOUNDS + ! + + IF (STACKINDEX .GT. 1) THEN + + IF (NEIGHBORINDEXSTACK(STACKINDEX) > & + NNEB(ATOMINDEXSTACK(STACKINDEX-1))) THEN + + STACKINDEX = STACKINDEX - 1 + + IF (STACKINDEX .EQ. 1) THEN + + MOLECULEINDEX = MOLECULEINDEX + 1 + + END IF + + END IF + + ELSE IF (STACKINDEX .EQ. 1) THEN + + IF (ATOMINDEXSTACK(STACKINDEX) > NATS) THEN + + EXIT + + END IF + + END IF + END DO + + DEALLOCATE(ATOMINDEXSTACK, NEIGHBORINDEXSTACK) + + ! MJC put in this bit to get the total number of molecules + ! + + + NOMOL = MAXVAL(MOLID) + + + print*, NOMOL + + DO II = 1, NOMOL + + IF (II .LT. 10) THEN + WRITE(FLNM, '("mymols.",I1,".xyz")') II + ELSEIF (II .GE. 10 .AND. II .LT. 100) THEN + WRITE(FLNM, '("mymols.",I2,".xyz")') II + ENDIF + + OPEN(UNIT=22, STATUS="UNKNOWN", FILE=FLNM) + + MYQ = 0.0 + MYATS = 0 + + DO J = 1, NATS + IF (MOLID(J) .EQ. II) THEN + MYQ = MYQ + Q(J) + MYATS = MYATS + 1 + ENDIF + ENDDO + + + WRITE(22,*) MYATS + WRITE(22,*) MYQ + + DO J = 1, NATS + IF (MOLID(J) .EQ. II) THEN + WRITE(22,*) SPEC(J), X(1,J), X(2,J), X(3,J) + ENDIF + ENDDO + + CLOSE(22) + + ENDDO + + +! DO J = 1, NATS +! IF (MOLID(J) .EQ. 1) THEN +! PRINT*, SPEC(J), X(1,J), X(2,J), X(3,J) +! ENDIF +! ENDDO + + + +END PROGRAM CFGIR diff --git a/LATTEQEQ_prntchrg/bl/inputblock.dat b/LATTEQEQ_prntchrg/bl/inputblock.dat new file mode 100644 index 00000000000..c2934b53049 --- /dev/null +++ b/LATTEQEQ_prntchrg/bl/inputblock.dat @@ -0,0 +1,11 @@ +7 + 20.000000000 0.000000000 0.000000000 + 0.000000000 20.000000000 0.000000000 + 0.000000000 0.000000000 20.000000000 + C 0.00000 0.00000 0.00000 + C 0.00000 0.00000 -1.30006 + C 0.00000 0.00000 1.30006 + H -0.65433 -0.65433 1.86293 + H 0.65433 0.65433 1.86293 + H 0.65433 -0.65433 -1.86293 + H -0.65433 0.65433 -1.86293 diff --git a/LATTEQEQ_prntchrg/bl/pyridine.dat b/LATTEQEQ_prntchrg/bl/pyridine.dat new file mode 100644 index 00000000000..c9871cdf655 --- /dev/null +++ b/LATTEQEQ_prntchrg/bl/pyridine.dat @@ -0,0 +1,16 @@ +11 +10.0 0.0 0.0 +0.0 10.0 0.0 +0.0 0.0 10.0 +N 0.0000 0.0000 1.4127 +C 0.0000 0.0000 -1.3790 +C 0.0000 1.1390 0.7195 +C 0.0000 -1.1390 0.7195 +C 0.0000 1.1934 -0.6698 +C 0.0000 -1.1934 -0.6698 +H 0.0000 0.0000 -2.4611 +H 0.0000 2.0534 1.3026 +H 0.0000 -2.0534 1.3026 +H 0.0000 2.1481 -1.1780 +H 0.0000 -2.1481 -1.1780 + diff --git a/LATTEQEQ_prntchrg/bl/restart.dat b/LATTEQEQ_prntchrg/bl/restart.dat new file mode 100644 index 00000000000..23499bd0c6e --- /dev/null +++ b/LATTEQEQ_prntchrg/bl/restart.dat @@ -0,0 +1,667 @@ +Iter= 12000 + 140 + 12.11517200000000 0.000000000000000 0.000000000000000 + 0.000000000000000 12.11517200000000 0.000000000000000 + 0.000000000000000 0.000000000000000 12.11517200000000 +C 11.930375749503 10.254760387834 10.559788688173 +N 11.690827773450 11.681307563260 10.386624028280 +H 0.82140109448608 10.043185607097 10.664273562811 +H 11.400070310084 9.7888585682636 11.392159573467 +H 11.618141994632 9.6817599493256 9.7329965964080 +O 0.47098886634304 0.22751058971694 9.9977205298046 +O 10.577113095828 0.47018400555294E-01 10.745009911453 +C 9.9440728946308 4.2792865014827 6.0354758344429 +N 10.629086089264 5.3108022192947 5.2651286938818 +H 10.474980375190 4.2157953554904 7.0010979061172 +H 8.9627183076205 4.6697053970834 6.1691563785116 +H 9.8800017803237 3.4111885330164 5.3960247071640 +O 11.372914943814 4.9680324230821 4.3782474758321 +O 10.682963219600 6.4506338999486 5.6102074258821 +C 0.42353843123339 6.4180541809610 8.1649587495857 +N 12.010881726702 7.7317335302898 8.2185908076943 +H 0.93586558709464 6.0754341499609 9.0808886950063 +H 11.728685996997 5.6946329526328 8.0419707683314 +H 1.0697921768604 6.4126406850357 7.2696916236230 +O 11.184892931310 7.9943122604494 9.0568102176284 +O 0.32606425084825 8.5567060797657 7.4857305315123 +C 5.3292265319208 2.9518508231391 7.3164513035965 +N 4.9992874971548 3.3464869316416 5.9363574616972 +H 5.3646917193595 1.8966754079409 7.4318438157356 +H 6.3062514188891 3.3353299721098 7.5307939966409 +H 4.5992291267721 3.3486730777099 7.9841486063494 +O 4.3874553146243 4.3894144654002 5.7637247027978 +O 5.5172639004581 2.7430351077027 5.0714108917260 +C 6.9685883394172 4.5787590366204 1.7911730935573 +N 7.5870596313028 5.1916427480360 2.9878420812496 +H 7.6744280511862 3.7898161676184 1.3249328653150 +H 6.0354773906789 4.0765694968917 2.1426787869731 +H 6.7013863491028 5.3408942442242 1.1021368100024 +O 8.1491861480982 4.5084839722278 3.7574235111562 +O 7.5078993506840 6.3737692741538 3.0940123933694 +C 3.9179304735582 7.6511963713672 0.64768923356135 +N 2.6106125254280 8.1526479949121 0.27620667424100 +H 3.7708628991955 6.6592222711572 1.1498078116830 +H 4.6092827074777 7.5928585319251 11.938301438900 +H 4.3919927759097 8.1730535398525 1.5125289541348 +O 2.6468167330141 8.9376948781212 11.504657296968 +O 1.6018060001038 7.7242044145523 0.76132518212675 +C 2.7027659724126 3.0870124245016 10.932040116308 +N 3.3117963673594 4.4070255807800 10.732566963574 +H 2.9572948982944 2.4023096870522 10.175761967029 +H 3.1871258815941 2.6735228189457 11.851759478776 +H 1.6666277958650 3.1786461826200 11.027289273475 +O 4.2002695226470 4.4704010324145 9.9309703348465 +O 2.7858914229053 5.2699510373905 11.324460601011 +C 5.0055502954583 11.749876642895 11.912396217056 +N 5.4425567298566 0.56532558116933 0.81459416453655 +H 5.4812715530701 11.980812842277 10.920774157859 +H 5.2058791752377 10.710238967816 0.16238734002764E-01 +H 3.8862107670771 11.812820912760 11.756202059181 +O 6.1631998922582 0.21748287227042 1.7274222769753 +O 5.0918465820803 1.6876035045160 0.65373014685010 +C 8.5171602803859 1.2279195349814 3.3084193825327 +N 9.7789648726504 1.0434558560000 4.0533061786412 +H 7.8602826210944 1.7775476273773 3.9441925777831 +H 8.6959924331007 1.8316893569746 2.4346458761792 +H 8.0586451438705 0.29171519924480 3.0389642179011 +O 9.7096537036693 1.0261905105902 5.2505563377138 +O 10.819612558482 0.91343471965250 3.3652115782253 +C 12.017572286243 10.953085112740 5.6734188539638 +N 10.841548332519 10.950196431007 6.5346702309661 +H 12.084469068918 10.075507168736 5.0789403406723 +H 11.944862016951 11.684719807963 4.8660232679322 +H 0.77060324922298 11.112086213722 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build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) +endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_Fortran_FLAGS) + +# Cmake modules/macros are in a subdirectory to keep this file cleaner +set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/Modules) + +include(GNUInstallDirs) + +set(PRECISION DOUBLE CACHE STRING "The float precision") +set_property(CACHE PRECISION PROPERTY STRINGS DOUBLE SINGLE) +string(TOUPPER ${PRECISION} PRECISION) + +if((NOT ${PRECISION} STREQUAL SINGLE) AND (NOT ${PRECISION} STREQUAL DOUBLE)) + message(FATAL_ERROR "PRECISION needs to be either SINGLE or DOUBLE") +endif() + +option(OPENMP "Use OpenMP" OFF) +if(OPENMP) + find_package(OpenMP REQUIRED) +endif() + +option(DO_MPI "Use MPI" OFF) +if(DO_MPI) + find_package(MPI REQUIRED) + if (NOT MPI_Fortran_FOUND) + message(FATAL_ERROR "Can not find suitable MPI library") + endif() +endif() + +find_package(BLAS REQUIRED) +find_package(LAPACK REQUIRED) + +message(STATUS "Linking BLAS via ${BLAS_LIBRARIES}") +message(STATUS "Linking LAPACK via ${LAPACK_LIBRARIES}") +#include(CheckFortranSourceCompiles) +#set(CMAKE_REQUIRED_FLAGS ${OpenMP_Fortran_FLAGS}) +#set(CMAKE_REQUIRED_LIBRARIES ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES}) +#check_Fortran_source_compiles(" program blas\n call dgemm()\n end program blas" BLAS_WORKS) +#check_Fortran_source_compiles(" program lapack\n call dsyev()\n end program lapack" LAPACK_WORKS) +#if(NOT BLAS_WORKS OR NOT LAPACK_WORKS) +# message(FATAL_ERROR "Can not compile against BLAS/LAPACK. Please see error log.") +#endif() + +set(MYMODULES latteqeq_lib.F90 qeq_parameters.F90 openfiles_mod.F90 kernelparser_mod.F90) + +set(MYSUBS Ewald_k_Space.F90 CoulombMatrix.F90 + #LoadBondIntegralParameters_H.F90 BondIntegral.F90 + KK0Res.F90 Ewald_Real_Space.F90 + AtomicDensityMatrix.F90 + Invert.F90 + #LoadPairPotParameters.F90 Eig.F90 + #SlaterKosterForce.F90 Get_dH.F90 Get_dS_tmp.F90 + #Canon_DM_PRT.F90 Get_dH_save.F90 Kernel_Fermi_NoDiag.F90 + #LoadBondIntegralParameters_S.F90 Build_S.F90 Build_H0.F90 + #ScaleTail.F90 PairPotential_Forces.F90 + nearestneighborlist.F90 Initiate.F90 masses2symbols.F90 + latteqeq_lib.F90 + openfiles_mod.F90 + kernelparser_mod.F90 + latteqeq_parser.F90 + latteqeq_c_bind.F90 qeq_parameters.F90) + +foreach(_m MYMODULES MYSUBS) + set(${_m}_SOURCES) + foreach(_file ${${_m}}) + list(APPEND ${_m}_SOURCES ${CMAKE_CURRENT_SOURCE_DIR}/../src/${_file}) + endforeach() +endforeach() + +add_library(latteqeq ${MYMODULES_SOURCES} ${MYSUBS_SOURCES} + ${CMAKE_CURRENT_SOURCE_DIR}/../src/latteqeq_lib.F90 + ${CMAKE_CURRENT_SOURCE_DIR}/../src/latteqeq_c_bind.F90 +) +target_compile_options(latteqeq PRIVATE -cpp) +install(TARGETS latteqeq EXPORT LATTEQEQ_Targets LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) +install(EXPORT LATTEQEQ_Targets FILE LATTEQEQ_Targets.cmake NAMESPACE LATTEQEQ:: DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LATTEQEQ) +include(CMakePackageConfigHelpers) +configure_file(LATTEQEQConfig.cmakein ${CMAKE_CURRENT_BINARY_DIR}/LATTEQEQConfig.cmake @ONLY) +write_basic_package_version_file("LATTEQEQConfigVersion.cmake" VERSION ${PROJECT_VERSION} COMPATIBILITY ExactVersion) +install(FILES "${CMAKE_CURRENT_BINARY_DIR}/LATTEQEQConfig.cmake" "${CMAKE_CURRENT_BINARY_DIR}/LATTEQEQConfigVersion.cmake" DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/LATTEQEQ) +add_library(LATTEQEQ::latteqeq ALIAS latteqeq) +target_link_libraries(latteqeq PRIVATE + ${PROGRESS_LIBRARIES} + ${BML_LIBRARIES} + ${CUDA_cublas_LIBRARY} + ${CUDA_cusparse_LIBRARY} + ${CUDA_CUDART_LIBRARY} + ${MPI_Fortran_LIBRARIES} + PUBLIC + ${LAPACK_LIBRARIES} + ${BLAS_LIBRARIES} +) +if(OPENMP) + target_link_libraries(latteqeq PUBLIC OpenMP::OpenMP_Fortran) +endif() +target_include_directories(latteqeq PRIVATE ${MPI_Fortran_INCLUDE_PATH} ${PROGRESS_INCLUDE_DIRS} ${BML_INCLUDE_DIRS}) + +#only "ON" and "OFF" support +foreach(_def GPUOPT DO_MPI PROGRESS) + if(${${_def}}) + set(${_def} ON) + else() + set(${_def} OFF) + endif() +endforeach() + +target_compile_definitions(latteqeq PRIVATE XSYEV ${PRECISION}PREC GPU${GPUOPT} MPI_${DO_MPI} PROGRESS${PROGRESS}) + +if(DO_MPI) + set(LATTEQEQ LATTEQEQ_MPI_${PRECISION}) +else() + set(LATTEQEQ LATTEQEQ_${PRECISION}) +endif() + +#add_executable(${LATTEQEQ} ${CMAKE_CURRENT_SOURCE_DIR}/../src/DFTB_POLFF.F90) +#target_link_libraries(${LATTEQEQ} latteqeq ${PROGRESS_LIBRARIES}) +#target_include_directories(${LATTEQEQ} PRIVATE ${MPI_Fortran_INCLUDE_PATH} ${PROGRESS_INCLUDE_DIRS} ${BML_INCLUDE_DIRS}) +#target_compile_definitions(${LATTEQEQ} PRIVATE XSYEV ${PRECISION}PREC GPU${GPUOPT} MPI_${DO_MPI} PROGRESS${PROGRESS}) +#install(TARGETS ${LATTEQEQ} DESTINATION ${CMAKE_INSTALL_BINDIR}) diff --git a/LATTEQEQ_prntchrg/cmake/LATTEQEQConfig.cmakein b/LATTEQEQ_prntchrg/cmake/LATTEQEQConfig.cmakein new file mode 100644 index 00000000000..0fe7ff232ee --- /dev/null +++ b/LATTEQEQ_prntchrg/cmake/LATTEQEQConfig.cmakein @@ -0,0 +1,8 @@ +include(CMakeFindDependencyMacro) +if(@DO_MPI@) + find_dependency(MPI REQUIRED) +endif() +if(@OPENMP@) + find_dependency(OpenMP REQUIRED) +endif() +include("${CMAKE_CURRENT_LIST_DIR}/LATTEQEQ_Targets.cmake") diff --git a/LATTEQEQ_prntchrg/cmake/Modules/FindBML.cmake b/LATTEQEQ_prntchrg/cmake/Modules/FindBML.cmake new file mode 100644 index 00000000000..97ff303d867 --- /dev/null +++ b/LATTEQEQ_prntchrg/cmake/Modules/FindBML.cmake @@ -0,0 +1,25 @@ +# - Find bml +# Find the native BML libraries. +# +# BML_LIBRARIES - List of libraries when using bml. +# BML_FOUND - True if bml found. +# + +find_package(PkgConfig) + +pkg_check_modules(PC_BML bml) +find_path(BML_INCLUDE_DIR bml.h HINTS ${PC_BML_INCLUDE_DIRS}) + +find_library(BML_LIBRARY NAMES bml HINTS ${PC_BML_LIBRARY_DIRS}) +find_library(BML_FORTRAN_LIBRARY NAMES bml_fortran HINTS ${PC_BML_LIBRARY_DIRS}) + +set(BML_LIBRARIES ${BML_FORTRAN_LIBRARY} ${BML_LIBRARY}) +set(BML_INCLUDE_DIRS ${BML_INCLUDE_DIR}) + +include(FindPackageHandleStandardArgs) +# handle the QUIETLY and REQUIRED arguments and set BML_FOUND to TRUE +# if all listed variables are TRUE + +find_package_handle_standard_args(BML DEFAULT_MSG BML_LIBRARY BML_FORTRAN_LIBRARY BML_INCLUDE_DIR) + +mark_as_advanced(BML_LIBRARY BML_INCLUDE_DIR) diff --git a/LATTEQEQ_prntchrg/cmake/Modules/FindPROGRESS.cmake b/LATTEQEQ_prntchrg/cmake/Modules/FindPROGRESS.cmake new file mode 100644 index 00000000000..65ffe620473 --- /dev/null +++ b/LATTEQEQ_prntchrg/cmake/Modules/FindPROGRESS.cmake @@ -0,0 +1,24 @@ +# - Find progress +# Find the native PROGRESS libraries. +# +# PROGRESS_LIBRARIES - List of libraries when using progress. +# PROGRESS_FOUND - True if progress found. +# + +find_package(PkgConfig) + +pkg_check_modules(PC_PROGRESS progress) +find_path(PROGRESS_INCLUDE_DIR prg_pulaymixer_mod.mod HINTS ${PC_PROGRESS_INCLUDE_DIRS}) + +find_library(PROGRESS_LIBRARY NAMES progress HINTS ${PC_PROGRESS_LIBRARY_DIRS}) + +set(PROGRESS_LIBRARIES ${PROGRESS_LIBRARY}) +set(PROGRESS_INCLUDE_DIRS ${PROGRESS_INCLUDE_DIR}) + +include(FindPackageHandleStandardArgs) +# handle the QUIETLY and REQUIRED arguments and set PROGRESS_FOUND to TRUE +# if all listed variables are TRUE + +find_package_handle_standard_args(PROGRESS DEFAULT_MSG PROGRESS_LIBRARY PROGRESS_INCLUDE_DIR) + +mark_as_advanced(PROGRESS_LIBRARY PROGRESS_INCLUDE_DIR) diff --git a/LATTEQEQ_prntchrg/examples/MDI/README.md b/LATTEQEQ_prntchrg/examples/MDI/README.md new file mode 100644 index 00000000000..27377034ec8 --- /dev/null +++ b/LATTEQEQ_prntchrg/examples/MDI/README.md @@ -0,0 +1,27 @@ +Runnng latte as an MDI engine +============================= + +All the MDI imlementations are done in the `/src/latte_mdi.F90` file. + +# Compile LATTE + +Source the variables in `vars` + + $ source vars + +Use the `makefile.CHOICHES.mdi` to compile. + + $ cp makefiles/makefile.CHOICHES.mdi makefile.CHOICES ; make + +# Compile dummy driver + + $ cd ./examples/MDI ; sh compile.sh + +# Run + +Run the driver as follws: + + $ ./driver + + + diff --git a/LATTEQEQ_prntchrg/examples/MDI/driver.cpp b/LATTEQEQ_prntchrg/examples/MDI/driver.cpp new file mode 100644 index 00000000000..c276835d489 --- /dev/null +++ b/LATTEQEQ_prntchrg/examples/MDI/driver.cpp @@ -0,0 +1,826 @@ +// dummy proxy for MDI-LATTE driver + +// Syntax: mpirun -np P driver switch args ... +// Switches: +// -mdi MDI +// MDI = "-method LINK -name d -role DRIVER -plugin_path $HOME/LATTE" +// plugin_path = full path to dir where engine shlibs or scripts are +// -plugs LMPname LATTEname FITname +// LMPname = lammps_plug if liblammps_plug.so is in plugin_path dir +// LATTEname = latte_plug if liblatte_plug.so is in plugin_path dir +// FITname = fitSNAP if fitSNAP.py is in plugin_path dir +// NOTE: any of these can be NULL, Nlammps or Nlatte or Nfit must also then be 0 +// -p Nps PSdrivers Nlammps Plammps Nlatte Platte Nfit Pfit (def = P 1 0 0 0 0 0 0) +// Nps = # of driver procs +// PSdrivers = # of Nps procs used to manage engine tasks +// Nlammps = # of LAMMPS instances +// Plammps = # of MPI tasks per LAMMPS instance +// Nlatte = # of LATTE instances +// Platte = # of MPI tasks per LATTE instance +// Nfit = # of fitSNAP instances +// Pfit = # of MPI tasks per fitSNAP instance +// NOTE: P = Nps + Nlammps*Plammps + Nlatte*Platte + Nfit*Pfit is required +// -w PS Tlammps Dlammps Tlatte Dlatte Tfit Dfit (def = 1 0 0.0 0 0.0 0 0.0) +// Tlammps = # of LAMMPS tasks to perform +// Dlammps = time in seconds to delay for a LAMMPS task to run +// Tlatte = # of LATTE tasks to perform +// Dlatte = time in seconds to delay for a LATTE task to run +// Tfit = # of fitSNAP tasks to perform +// Dfit = time in seconds to delay for a fitSNAP task to run +// -e Nsize (def = 9) +// Nsize = # of doubles exchanged at start/end of task +// -o 0/1 +// 0 = minimal output +// 1 = full ouptut (3 lines per work task) +// -f Default is "latte.in" + +#include +#include +#include +#include +#include "mdi.h" +#include +#include +#include +#include +#include +#include +#include +// -------------------------------------------- +// data +// -------------------------------------------- + +int me, nprocs; // all of driver +MPI_Comm world; // MPI_COMM_WORLD for driver + +// Data passed to the engine +double dlammps, dlatte, dfit; +int natoms; // Number of atoms +int ntypes; // Number of atom types (elements) +double *coords; // Coordinates (3*natoms) +double *cell; // Cell parameters +double *cell_displ; // Cell parameters +int *elements; // Send natoms Atomic numbers for every atom +char *symbols; // Send symbols for every species +char *fname; // Latte file name (default in latte.in) +int *types; // Array that indexes the element type (type(1) = 1 <=> Atom 1 is of type 1) + +// Data passed from the enegine +double *venerg; // Potential energy (eV in LATTE) +double *forces; // Forces (eV/Ang in LATTE) +double *stress; // Stress (eV/Ang in LATTE) + +int engineflag; +enum +{ NONE, LAMMPS, LATTE, FITSNAP }; + +// -------------------------------------------- +// functions +// -------------------------------------------- + +void +error (const char *str) +{ + if (me == 0) + printf ("ERROR: %s\n", str); + MPI_Abort (MPI_COMM_WORLD, 1); +} + +// MDI driver to communicate with one LAMMPS or LATTE or fitSNAP engine instance +// the 3 engine wrappers are identical for this test, could each be different +// except for sending of engine-specific time delay +// called by procs within each engine communicator after engine is instantiated +// mpicomm_ptr = ptr to MPI comm the engine instance is running on +// mdicomm = used by all calls to MDI +// class_object = arg passed to MDI_Launch_Plugin() + +int +engine_wrapper (void *mpicomm_ptr, MDI_Comm mdicomm, void *class_object) +{ + int me_engine, nprocs_engine; + MPI_Comm world_engine = *(MPI_Comm *) mpicomm_ptr; + MPI_Comm_rank (world_engine, &me_engine); + MPI_Comm_size (world_engine, &nprocs_engine); + + // query name of engine + + int nlen; + char *engine_name = new char[MDI_NAME_LENGTH]; + MDI_Send_Command ("FNAME", mdicomm); + MDI_Send (fname, 100, MDI_CHAR, mdicomm); + + // Send the number of atoms + natoms = 3; + MDI_Send_Command (">NATOMS", mdicomm); + MDI_Send (&natoms, 1, MDI_INT, mdicomm); + + // Send atomic numbers for every atom + elements = new int[natoms]; + elements[0] = 6; + elements[1] = 7; + elements[2] = 7; + MDI_Send_Command (">ELEMENTS", mdicomm); + MDI_Send (elements, natoms, MDI_INT, mdicomm); + + // Send the coordinates + coords = new double[3 * natoms]; + coords[0] = 0.0; + coords[1] = 0.0; + coords[2] = 0.0; + coords[3] = 1.6; + coords[4] = 0.0; + coords[5] = 0.0; + coords[6] = 1.6; + coords[7] = 4.0; + coords[8] = 0.0; + + MDI_Send_Command (">COORDS", mdicomm); + MDI_Send (coords, 3 * natoms, MDI_DOUBLE, mdicomm); + + // Send cell parameters + cell = new double[9]; + cell[0] = 10.0; + cell[1] = 0.2; + cell[2] = 0.3; + cell[3] = 0.0; + cell[4] = 20.0; + cell[5] = 1.0; + cell[6] = 0.0; + cell[7] = 0.0; + cell[8] = 30.0; + MDI_Send_Command (">CELL", mdicomm); + MDI_Send (cell, 9, MDI_DOUBLE, mdicomm); + + // Send cell dislacement (not used by latte. This is just added for compatibility) + cell_displ = new double[3]; + cell_displ[0] = 0.0; + cell_displ[1] = 1.0; + cell_displ[2] = 2.0; + MDI_Send_Command (">CELL_DISPL", mdicomm); + MDI_Send (cell_displ, 3, MDI_DOUBLE, mdicomm); + + // Print info on engine + MDI_Send_Command ("ECHO", mdicomm); + + // Allocate forces + forces = new double[3 * natoms]; + venerg = new double[1]; + // Allocate stress tensor + stress = new double[9]; + + // Run LATTE + for (int i = 0; i < 5; i++) + { + coords[3] = coords[3] + 0.1; // Stretch the CO molecule + MDI_Send_Command (">COORDS", mdicomm); + MDI_Send (coords, 3 * natoms, MDI_DOUBLE, mdicomm); + //MDI_Send_Command ("RUN", mdicomm); + + // Receive forces + MDI_Send_Command ("NATOMS", mdicomm); + MDI_Send (&natoms, 1, MDI_INT, mdicomm); + + // Run LATTE + for (int i = 0; i < 5; i++) + { + coords[3] = coords[3] + 0.1; // Stretch the CO molecule + MDI_Send_Command (">COORDS", mdicomm); + MDI_Send (coords, 3 * natoms, MDI_DOUBLE, mdicomm); + //MDI_Send_Command ("RUN", mdicomm); + + // Receive forces + MDI_Send_Command (" narg) + error ("Invalid command line syntax"); + int err = MDI_Init (&narg, &args); // this removes -mdi arg + if (err) + error ("Driver MDI lib not initialized correctly"); + err = MDI_MPI_get_world_comm (&world); + if (err) + error ("MDI_MPI_get_world_comm returned error"); + initialized_mdi = true; + //iarg += 2; // not needed b/c -mdi arg removed + } + else if (strcmp (args[iarg], "-plugs") == 0) + { + if (iarg + 4 > narg) + error ("Invalid command line syntax"); + if (strcmp (args[iarg + 1], "NULL") == 0) + pluglmp = NULL; + else + pluglmp = args[iarg + 1]; + if (strcmp (args[iarg + 2], "NULL") == 0) + pluglatte = NULL; + else + pluglatte = args[iarg + 2]; + if (strcmp (args[iarg + 3], "NULL") == 0) + plugfit = NULL; + else + plugfit = args[iarg + 3]; + iarg += 4; + } + else if (strcmp (args[iarg], "-p") == 0) + { + if (iarg + 9 > narg) + error ("Invalid command line syntax"); + ndriver = atoi (args[iarg + 1]); + psdrivers = atoi (args[iarg + 2]); + nlammps = atoi (args[iarg + 3]); + plammps = atoi (args[iarg + 4]); + nlatte = atoi (args[iarg + 5]); + platte = atoi (args[iarg + 6]); + nfit = atoi (args[iarg + 7]); + pfit = atoi (args[iarg + 8]); + iarg += 9; + } + else if (strcmp (args[iarg], "-w") == 0) + { + if (iarg + 7 > narg) + error ("Invalid command line syntax"); + tlammps = atoi (args[iarg + 1]); + dlammps = atof (args[iarg + 2]); + tlatte = atoi (args[iarg + 3]); + dlatte = atof (args[iarg + 4]); + tfit = atoi (args[iarg + 5]); + dfit = atof (args[iarg + 6]); + iarg += 7; + } + else if (strcmp (args[iarg], "-e") == 0) + { + if (iarg + 2 > narg) + error ("Invalid command line syntax"); + natoms = atoi (args[iarg + 1]); + iarg += 2; + } + else if (strcmp (args[iarg], "-o") == 0) + { + if (iarg + 2 > narg) + error ("Invalid command line syntax"); + outflag = atoi (args[iarg + 1]); + iarg += 2; + } + else if (strcmp (args[iarg], "-f") == 0) + { + if (strcmp (args[iarg + 1], "NULL") == 0) + fname = "latte.in"; + else + fname = args[iarg + 1]; + iarg += 2; + } + else + error ("Unrecognized command line option"); + } + + // error checks + + if (not initialized_mdi) + error ("-mdi command line option must be used"); + if (!pluglmp && nlammps) + error ("no LAMMPS plugin, nlammps must be 0"); + if (!pluglatte && nlatte) + error ("no LATTE plugin, nlatte must be 0"); + if (!plugfit && nfit) + error ("no FitSNAP plugin, nfit must be 0"); + + if (ndriver < 1) + error ("ndriver must be > 0"); + if (psdrivers < 1 || psdrivers > ndriver) + error ("psdrivers must be > 0 and <= ndriver"); + if (nlammps < 0) + error ("nlammps must be >= 0"); + if (nlatte < 0) + error ("nlatte must be >= 0"); + if (nfit < 0) + error ("nfit must be >= 0"); + if (nlammps && plammps <= 0) + error ("plammps must be >= 1"); + if (nlatte && platte <= 0) + error ("platte must be >= 1"); + if (nfit && pfit <= 0) + error ("pfit must be >= 1"); + + if (nlammps && dlammps < 0.0) + error ("dlmp must be >= 0.0"); + if (nlatte && dlatte < 0.0) + error ("dlatte must be >= 0.0"); + if (nfit && dfit < 0.0) + error ("dfit must be >= 0.0"); + if (nlammps == 0 && tlammps > 0) + error ("no LAMMPS instances to run LAMMPS tasks"); + if (nlatte == 0 && tlatte > 0) + error ("no LATTE instances to run LATTE tasks"); + if (nfit == 0 && tfit > 0) + error ("no FitSNAP instances to run FitSNAP tasks"); + if (outflag < 0 || outflag > 1) + error ("invalid outflag setting"); + + if ((ndriver + nlammps * plammps + nlatte * platte + nfit * pfit) != + nprocs) + error ("Nprocs = ndriver + nlammps*plammps + nlatte*platte + " + "nfit*pfit is required"); + + // split MPI world comm into sub-comms for the driver and each engine instance + // each sub-comm is a color index + + int color, me_intra, nprocs_intra; + MPI_Comm intra_comm; + + if (me < ndriver) + color = 0; + else if (me < ndriver + nlammps * plammps) + color = (me - ndriver) / plammps + 1; + else if (me < ndriver + nlammps * plammps + nlatte * platte) + color = (me - ndriver - nlammps * plammps) / platte + nlammps + 1; + else if (me < + ndriver + nlammps * plammps + nlatte * platte + nfit * pfit) + color = + (me - ndriver - nlammps * plammps - nlatte * platte) / pfit + + nlammps + nlatte + 1; + + MPI_Comm_split (world, color, me, &intra_comm); + MPI_Comm_rank (intra_comm, &me_intra); + MPI_Comm_size (intra_comm, &nprocs_intra); + + // print run info + + if (me == 0) + { + printf ("Driver procs: %d\n", ndriver); + printf ("LAMMPS instances and procs: %d %d\n", nlammps, + nlammps * plammps); + printf ("LATTE instances and procs %d %d\n", nlatte, nlatte * platte); + printf ("FitSNAP instances and procs %d %d\n", nfit, nfit * pfit); + } + + // start timer + + MPI_Barrier (world); + double time_start = MPI_Wtime (); + + // driver procs + + if (color == 0) + { + engineflag = NONE; + + if (me_intra < psdrivers) + { + + // divvy up engine instances and tasks across psdrivers + + // nlammps_mine = # of LAMMPS instances this proc controls + // nlammps_first = first instance this proc controls (0 to Nlammps-1) + // tlammps_mine = # of LAMMPS tasks this proc runs on its instances + // tlammps_first = first LAMMPS task this proc runs on its instances + + // nlatte_mine = # of LATTE instances this proc controls + // nlatte_first = first instance this proc controls (0 to Nlatte-1) + // tlatte_mine = # of LATTE tasks this proc runs on its instances + // tlatte_first = first LATTE task this proc runs on its instances + + // nfit_mine = # of fitSNAP instances this proc controls + // nfit_first = first instance this proc controls (0 to Nfit-1) + // tfit_mine = # of fitSNAP tasks this proc runs on its instances + // tfit_first = first fitSNAP task this proc runs on its instances + + // needed to avoid round-off issues in t lammps/latte/fit mine + + //double eps = 0.0; + double eps = 1.0e-10; + + int nlammps_first = + static_cast < int >(1.0 * me_intra / psdrivers * nlammps); + int nlammps_next = + static_cast < int >(1.0 * (me_intra + 1) / psdrivers * nlammps); + int nlammps_mine = nlammps_next - nlammps_first; + + int tlammps_first = + static_cast < + int >(1.0 * nlammps_first / nlammps * tlammps + eps); + int tlammps_next = + static_cast < int >(1.0 * nlammps_next / nlammps * tlammps + eps); + int tlammps_mine = tlammps_next - tlammps_first; + + int nlatte_first = + static_cast < int >(1.0 * me_intra / psdrivers * nlatte); + int nlatte_next = + static_cast < int >(1.0 * (me_intra + 1) / psdrivers * nlatte); + int nlatte_mine = nlatte_next - nlatte_first; + int tlatte_first = + static_cast < int >(1.0 * nlatte_first / nlatte * tlatte + eps); + int tlatte_next = + static_cast < int >(1.0 * nlatte_next / nlatte * tlatte + eps); + int tlatte_mine = tlatte_next - tlatte_first; + + int nfit_first = + static_cast < int >(1.0 * me_intra / psdrivers * nfit); + int nfit_next = + static_cast < int >(1.0 * (me_intra + 1) / psdrivers * nfit); + int nfit_mine = nfit_next - nfit_first; + int tfit_first = + static_cast < int >(1.0 * nfit_first / nfit * tfit + eps); + int tfit_next = + static_cast < int >(1.0 * nfit_next / nfit * tfit + eps); + int tfit_mine = tfit_next - tfit_first; + + // each PS proc triggers its engines to perform tasks + // loops until all this proc's tasks in each category are done + // driver/engine comm is done within world comm + + int itask, iproc, flag; + int complete_lammps, next_lammps; + int complete_latte, next_latte; + int complete_fit, next_fit; + MPI_Status status; + + // assign initial LAMMPS tasks to each of my LAMMPS instances + // itask = 0 if no tasks left to perform + + for (int i = 0; i < nlammps_mine; i++) + { + if (i < tlammps_mine) + itask = tlammps_first + i + 1; + else + itask = 0; + iproc = ndriver + (nlammps_first + i) * plammps; + MPI_Send (&itask, 1, MPI_INT, iproc, 0, world); + } + + next_lammps = + nlammps_mine < tlammps_mine ? nlammps_mine + 1 : tlammps_mine + 1; + complete_lammps = 0; + + // assign initial LATTE tasks to each of my LATTE instances + // itask = 0 if no tasks left to perform + + for (int i = 0; i < nlatte_mine; i++) + { + if (i < tlatte_mine) + itask = tlatte_first + i + 1; + else + itask = 0; + iproc = + ndriver + nlammps * plammps + (nlatte_first + i) * platte; + MPI_Send (&itask, 1, MPI_INT, iproc, 0, world); + } + + next_latte = + nlatte_mine < tlatte_mine ? nlatte_mine + 1 : tlatte_mine + 1; + complete_latte = 0; + + // assign initial fitSNAP tasks to each of my fitSNAP instances + // itask = 0 if no tasks left to perform + + for (int i = 0; i < nfit_mine; i++) + { + if (i < tfit_mine) + itask = tfit_first + i + 1; + else + itask = 0; + iproc = ndriver + nlammps * plammps + nlatte * platte + + (nfit_first + i) * pfit; + MPI_Send (&itask, 1, MPI_INT, iproc, 0, world); + } + + next_fit = nfit_mine < tfit_mine ? nfit_mine + 1 : tfit_mine + 1; + complete_fit = 0; + + // loop until all LAMMPS and LATTE and fitSNAP tasks are completed + // recv a done message + // assign a new task to that instance + // itask = 0 if no tasks left to perform + + while (complete_lammps < tlammps_mine + || complete_latte < tlatte_mine || complete_fit < tfit_mine) + { + MPI_Recv (&flag, 1, MPI_INT, MPI_ANY_SOURCE, 0, world, &status); + iproc = status.MPI_SOURCE; + + if (iproc < ndriver + nlammps * plammps) + { + complete_lammps++; + itask = next_lammps++; + if (itask > tlammps_mine) + itask = 0; + else + itask += tlammps_first; + } + else if (iproc < + ndriver + nlammps * plammps + nlatte * platte) + { + complete_latte++; + itask = next_latte++; + if (itask > tlatte_mine) + itask = 0; + else + itask += tlatte_first; + } + else + { + complete_fit++; + itask = next_fit++; + if (itask > tfit_mine) + itask = 0; + else + itask += tfit_first; + } + + MPI_Send (&itask, 1, MPI_INT, iproc, 0, world); + } + } + + // LAMMPS engine procs + + } + else if (color <= nlammps) + { + engineflag = LAMMPS; + int instance = (me - ndriver) / plammps + 1; + + //if (outflag && me_intra == 0) + //printf("LAMMPS instance %d of size %d begins on proc %d\n", + // instance,nprocs_intra,me); + + int itask, flag, driver; + MPI_Status status; + char cmdline_args[64] = + "-mdi \"-name LMP -role ENGINE -method LINK\" -foo bar"; + + while (1) + { + + // engine proc 0 waits for message from driver to perform a task or exit + // if itask == 0, done + + if (me_intra == 0) + { + MPI_Recv (&itask, 1, MPI_INT, MPI_ANY_TAG, 0, world, &status); + driver = status.MPI_SOURCE; + } + MPI_Bcast (&itask, 1, MPI_INT, 0, intra_comm); + if (itask == 0) + break; + + // instantiate the LAMMPS lib + // plugin_name = "lammps_plug" if shlib is liblammps_plug.so + // cmdline_args = NULL for now, eventually args for LAMMPS + // intra_comm = MPI comm this instance will run on + // engine_wrapper = callback func, invoked after LAMMPS is running + // it contains logic to be the MDI driver for LAMMPS engine + // final arg = optional class pointer if callback func is a class method + + if (outflag && me_intra == 0) + printf ("LAMMPS task %d starting on LAMMPS instance %d " + "on engine proc %d %d from driver proc %d\n", + itask, instance, me_intra, me, driver); + + int err = MDI_Launch_plugin (pluglmp, cmdline_args, + &intra_comm, engine_wrapper, NULL); + if (err) + error ("MDI_Launch_plugin failed"); + + if (me_intra == 0) + { + if (outflag) + printf ("LAMMPS task %d completed on LAMMPS instance %d\n", + itask, instance); + flag = 1; + MPI_Send (&flag, 1, MPI_INT, driver, 0, world); + } + } + + // LATTE engine procs + + } + else if (color <= nlammps + nlatte) + { + engineflag = LATTE; + int instance = (me - ndriver - nlammps * plammps) / platte + 1; + + if (outflag && me_intra == 0) + printf ("LATTE instance %d of size %d begins on proc %d\n", + instance, nprocs_intra, me); + + int itask, flag, driver; + MPI_Status status; + char cmdline_args[64] = + "-mdi \"-name LATTE -role ENGINE -method LINK\" -foo bar"; + + while (1) + { + + // engine proc 0 waits for message from driver to perform a task or exit + // if itask == 0, done + + if (me_intra == 0) + { + MPI_Recv (&itask, 1, MPI_INT, MPI_ANY_TAG, 0, world, &status); + driver = status.MPI_SOURCE; + } + MPI_Bcast (&itask, 1, MPI_INT, 0, intra_comm); + if (itask == 0) + break; + + // instantiate the LATTE lib + // plugin_name = "latte_plug" if shlib is liblatte_plug.so + // cmdline_args = NULL for now, eventually args for LATTE + // intra_comm = MPI comm this instance will run on + // engine_wrapper = callback func, invoked after LATTE is running + // it contains logic to be the MDI driver for LATTE engine + // final arg = optional class pointer if callback func is a class method + + if (outflag && me_intra == 0) + printf ("LATTE task %d starting on LATTE instance %d " + "on engine proc %d %d from driver proc %d\n", + itask, instance, me_intra, me, driver); + + int err = MDI_Launch_plugin (pluglatte, cmdline_args, + &intra_comm, engine_wrapper, NULL); + if (err) + error ("MDI_Launch_plugin failed"); + + if (me_intra == 0) + { + if (outflag) + printf ("LATTE task %d completed on LATTE instance %d\n", + itask, instance); + flag = 1; + MPI_Send (&flag, 1, MPI_INT, driver, 0, world); + } + } + + // fitSNAP engine procs + + } + else if (color <= nlammps + nlatte + nfit) + { + engineflag = FITSNAP; + int instance = + (me - ndriver - nlammps * plammps - nlatte * platte) / pfit + 1; + + if (outflag && me_intra == 0) + printf ("FitSNAP instance %d of size %d begins on proc %d\n", + instance, nprocs_intra, me); + + int itask, flag, driver; + MPI_Status status; + char cmdline_args[64] = + "-mdi \"-name FitSNAP -role ENGINE -method LINK\" -foo bar"; + + while (1) + { + + // engine proc 0 waits for message from driver to perform a task or exit + // if itask == 0, done + + if (me_intra == 0) + { + MPI_Recv (&itask, 1, MPI_INT, MPI_ANY_TAG, 0, world, &status); + driver = status.MPI_SOURCE; + } + MPI_Bcast (&itask, 1, MPI_INT, 0, intra_comm); + if (itask == 0) + break; + + // instantiate the fitSNAP Python script + // plugin_name = "fitSNAP" if script is fitSNAP.py + // cmdline_args = NULL for now, eventually args for fitSNAP + // intra_comm = MPI comm this instance will run on + // engine_wrapper = callback func, invoked after fitSNAP is running + // it contains logic to be the MDI driver for fitSNAP engine + // final arg = optional class pointer if callback func is a class method + + if (outflag && me_intra == 0) + printf ("FitSNAP task %d starting on FitSNAP instance %d " + "on engine proc %d %d from driver proc %d\n", + itask, instance, me_intra, me, driver); + + int err = MDI_Launch_plugin (plugfit, cmdline_args, + &intra_comm, engine_wrapper, NULL); + if (err) + error ("MDI_Launch_plugin failed"); + + if (me_intra == 0) + { + if (outflag) + printf ("FitSNAP task %d completed on fitSNAP instance %d\n", + itask, instance); + flag = 1; + MPI_Send (&flag, 1, MPI_INT, driver, 0, world); + } + } + } + + // stop timer + + MPI_Barrier (world); + double time_stop = MPI_Wtime (); + + if (me == 0) + printf ("Total run time (secs): %g\n", time_stop - time_start); + + // shut down MPI + + MPI_Barrier (world); + MPI_Finalize (); +} diff --git a/LATTEQEQ_prntchrg/examples/MDI/mylatte.in b/LATTEQEQ_prntchrg/examples/MDI/mylatte.in new file mode 100644 index 00000000000..3cfa012de49 --- /dev/null +++ b/LATTEQEQ_prntchrg/examples/MDI/mylatte.in @@ -0,0 +1,82 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it's present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. +#To get a full description of these keywords please see: +## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf + +#General controls +CONTROL{ + XCONTROL= 1 + #SCLTYPE= TABLE + BASISTYPE= NONORTHO + PARAMPATH= "../../TBparam/" + KBT= 0.2 + #KBT= 0.0861 + VERBOSE= 10 + ENTROPYKIND= 1 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_QTOL= 1.0e-5 + MAXSCF= 200 + BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 0 + QMIX= 0.1 SPINMIX= 0.25 MDMIX= 0.25 + SPARSEON= 0 THRESHOLDON= 0 NUMTHRESH= 1.0e-5 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 100 + RELAX= 0 RELAXTYPE= SD MAXITER= 100000 RLXFTOL= 0.0000001 + SKIN= 1.0 + CHARGE= 0 + MDON= 1 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + KON= 0 + #ER= 1.0 + #DOKERNEL= T + #KERNELSCHEME= 2 + #NORECS= 6 + #RESTARTLIB= 1 + #MIXER= 1 + #FAILSAFE= T +} + +#Controls for QMD (if using lammps MAXITER must be set to -1) +MDCONTROL{ + MAXITER= 100 + WRTFREQ= 1 + RSFREQ= 10000 + RSLEVEL= 3 +} + +MIXER{ + MixerType= Pulay + Verbose= 3 + MPulay= 10 + MixCoeff= 0.01 + MixerON= T + } + + SP2{ + MDim= -1 + MinSP2Iter= 10 + MaxSP2Iter= 100 + Verbose= 10 + NumThresh= 1.0e-10 + SP2Tol= 1.0E-006 + SP2Conv= REL + Flavor= Alg2 + } + + ZSP{ + MDim= -1 + Verbose= 10 + NumthreshI= 1.0e-8 + NumthreshF= 1.0e-5 + #BMLType= Ellpack + BMLType= Dense + ZSP= F + } + + diff --git a/LATTEQEQ_prntchrg/examples/MDI/run_driver b/LATTEQEQ_prntchrg/examples/MDI/run_driver new file mode 100755 index 00000000000..37908f5d1f7 --- /dev/null +++ b/LATTEQEQ_prntchrg/examples/MDI/run_driver @@ -0,0 +1,3 @@ +mpirun -np 2 driver -mdi "-method LINK -name PS -role DRIVER -plugin_path $HOME/LATTE" -plugs NULL latte_mdi NULL -p 1 1 0 0 1 1 0 0 -w 0 0 1 1 0 0 -e 9 -f "mylatte.in" + +#mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi.1 -in in.aimd.driver : -np 1 latte_double -mdi "-name LATTE -role ENGINE -method MPI" -log log.latte -in in.latte diff --git a/LATTEQEQ_prntchrg/examples/MDI/vars b/LATTEQEQ_prntchrg/examples/MDI/vars new file mode 100644 index 00000000000..f86fdde1000 --- /dev/null +++ b/LATTEQEQ_prntchrg/examples/MDI/vars @@ -0,0 +1,5 @@ +export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$HOME/MDI_Library/build/MDI_Library/ +export PYTHONPATH=$PYTHONPATH:$HOME/MDI_Library/build/MDI_Library/ +export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$HOME/qmd-progress/install/lib/ +export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$HOME/bml/install/lib/ +export OMP_NUM_THREADS=1 diff --git a/LATTEQEQ_prntchrg/examples/README.md b/LATTEQEQ_prntchrg/examples/README.md new file mode 100644 index 00000000000..10e99948957 --- /dev/null +++ b/LATTEQEQ_prntchrg/examples/README.md @@ -0,0 +1 @@ +Example runs for LATTE diff --git a/LATTEQEQ_prntchrg/examples/lammps/water/README.md b/LATTEQEQ_prntchrg/examples/lammps/water/README.md new file mode 100644 index 00000000000..781342efb2d --- /dev/null +++ b/LATTEQEQ_prntchrg/examples/lammps/water/README.md @@ -0,0 +1,18 @@ +Example using latte with lammps +=============================== + +Copy any of the latte.*.in files into latte.in + +The wat.lmp file is generated using a PROGRESS tool as: + + ~/qmd-progress/build/changecoords wat.pdb wat.lmp + +Run lammps doing: + + ~/lammps/src/lmp_serial < in.file + +latte.fullscf.in: To perform QMD with full SCF at each time step. + +latte.0SCF.in: To perform XLBOMD with only one diagonalization per time step. + +latte.Pulay.in: Includes the use of the Pulay mixing scheme (Only when compiled with PROGRESS/BML libraries) diff --git a/LATTEQEQ_prntchrg/examples/lammps/water/in.md b/LATTEQEQ_prntchrg/examples/lammps/water/in.md new file mode 100644 index 00000000000..a70edae4b1c --- /dev/null +++ b/LATTEQEQ_prntchrg/examples/lammps/water/in.md @@ -0,0 +1,38 @@ +# To be used with the latte-lib input file. + +units metal +atom_style full +atom_modify sort 0 0.0 # This is to avoid sorting the coordinates + +read_data wat.lmp + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +compute coulomb all pe/atom + +fix 1 all nve + +fix 2 all latte NULL + +variable latteE equal "(ke + f_2)" +variable kinE equal "ke" +variable potE equal "f_2" +variable myT equal "temp" + +fix 3 all print 1 "Total Energy = ${latteE}" +fix 4 all print 1 "Kin = ${kinE}" +fix 5 all print 1 "Pot = ${potE}" +fix 6 all print 1 "Temp = ${myT}" + +run_style verlet + +run 100 + diff --git a/LATTEQEQ_prntchrg/examples/lammps/water/in.min b/LATTEQEQ_prntchrg/examples/lammps/water/in.min new file mode 100644 index 00000000000..807e5cd86c1 --- /dev/null +++ b/LATTEQEQ_prntchrg/examples/lammps/water/in.min @@ -0,0 +1,43 @@ +# Simple water model with LATTE + +units metal +atom_style full +atom_modify sort 0 0.0 # turn off sorting of the coordinates + +read_data wat.lmp + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all latte NULL +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal + +# minimization + +thermo 1 +min_style cg +min_modify dmax 0.1 +min_modify line quadratic +minimize 1.0e-6 1.0e-6 10000 10000 diff --git a/LATTEQEQ_prntchrg/examples/lammps/water/latte.0scf.in b/LATTEQEQ_prntchrg/examples/lammps/water/latte.0scf.in new file mode 100644 index 00000000000..72f5509f8c9 --- /dev/null +++ b/LATTEQEQ_prntchrg/examples/lammps/water/latte.0scf.in @@ -0,0 +1,51 @@ + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + PARAMPATH= '../../../TBparam/' + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= -1 +} + + diff --git a/LATTEQEQ_prntchrg/examples/lammps/water/latte.Pulay.in b/LATTEQEQ_prntchrg/examples/lammps/water/latte.Pulay.in new file mode 100644 index 00000000000..887f0f693a4 --- /dev/null +++ b/LATTEQEQ_prntchrg/examples/lammps/water/latte.Pulay.in @@ -0,0 +1,55 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it's present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. +#To get a full description of these keywords please see: +## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + PARAMPATH= '../../../TBparam' + KBT= 0.0 + ENTROPYKIND= 1 + VERBOSE= 10 + PPOTON= 1 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + MAXSCF= 450 + BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + SPARSEON= 1 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100000 RLXFTOL= 0.0000001 + SKIN= 1.0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + KON= 0 + COULACC= 1.0e-4 COULCUT= -500.0 COULR1= 500.0 +} + +#Controls for QMD (if using lammps MAXITER must be set to -1) +MDCONTROL{ + MAXITER= -1 + WRTFREQ= 5 + RSFREQ= 5000 +} + +#Pulay Mixer. This options are available when LATTE is compiled with +#PROGRESS/BML +MIXER{ + MixerType= Pulay #Will use the Pulay mixer (Linear is an other option) + Verbose= 10 + MPulay= 5 #Number of pulay vectors/matrices + MixCoeff= 0.05 #Coefficient for mixing charges + MixerON= T #This variable is equivalent to commenting the whole lines in MIXER + } + + + diff --git a/LATTEQEQ_prntchrg/examples/lammps/water/latte.fullscf.in b/LATTEQEQ_prntchrg/examples/lammps/water/latte.fullscf.in new file mode 100644 index 00000000000..8adb1c08c6c --- /dev/null +++ b/LATTEQEQ_prntchrg/examples/lammps/water/latte.fullscf.in @@ -0,0 +1,67 @@ +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + PARAMPATH= '../../../TBparam/' + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= -1 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 1 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 + MDADAPT= 0 + GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + + diff --git a/LATTEQEQ_prntchrg/examples/lammps/water/wat.lmp b/LATTEQEQ_prntchrg/examples/lammps/water/wat.lmp new file mode 100644 index 00000000000..2d7ac614536 --- /dev/null +++ b/LATTEQEQ_prntchrg/examples/lammps/water/wat.lmp @@ -0,0 +1,41 @@ + LAMMPS Description + + 24 atoms + + 2 atom types + + 0.0000000000000000 6.2670000000000003 xlo xhi + 0.0000000000000000 6.2670000000000003 ylo yhi + 0.0000000000000000 6.2670000000000003 zlo zhi + + Masses + + 1 15.994915008544922 + 2 1.0078250169754028 + + Atoms + + 1 1 1 0.0 3.08800 3.70000 3.12400 + 2 1 2 0.0 4.05800 3.70000 3.12400 + 3 1 2 0.0 2.76400 3.13200 3.84100 + 4 1 1 0.0 2.47000 0.39000 1.36000 + 5 1 2 0.0 1.54000 0.37000 1.73000 + 6 1 2 0.0 2.48000 0.00000 0.44000 + 7 1 1 0.0 1.99300 0.41700 5.25000 + 8 1 2 0.0 2.39300 1.32700 5.16000 + 9 1 2 0.0 0.99300 0.49700 5.31000 + 10 1 1 0.0 2.05300 6.09700 3.48000 + 11 1 2 0.0 2.12300 5.20700 3.02000 + 12 1 2 0.0 1.11300 0.17000 3.40000 + 13 1 1 0.0 4.90000 5.37700 2.14000 + 14 1 2 0.0 5.51000 6.17700 2.18000 + 15 1 2 0.0 3.95000 5.68700 2.21000 + 16 1 1 0.0 0.92000 3.82700 0.56000 + 17 1 2 0.0 0.00000 3.54700 0.27000 + 18 1 2 0.0 1.23000 4.59700 0.00000 + 19 1 1 0.0 0.89000 2.03700 3.41000 + 20 1 2 0.0 0.72000 2.86700 2.87000 + 21 1 2 0.0 1.79000 1.66700 3.19000 + 22 1 1 0.0 4.45000 4.61700 5.43000 + 23 1 2 0.0 4.75000 3.89700 4.81000 + 24 1 2 0.0 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/examples/lammps/water/wat.pdb b/LATTEQEQ_prntchrg/examples/lammps/water/wat.pdb new file mode 100644 index 00000000000..6b9adf16939 --- /dev/null +++ b/LATTEQEQ_prntchrg/examples/lammps/water/wat.pdb @@ -0,0 +1,30 @@ +REMARK Generated by PROGRESS library +TITLE wat_24.pdb +CRYST1 6.267 6.267 6.267 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 O MOL 1 3.088 3.700 3.124 0.00 0.00 O +ATOM 2 H MOL 1 4.058 3.700 3.124 0.00 0.00 H +ATOM 3 H MOL 1 2.764 3.132 3.841 0.00 0.00 H +ATOM 4 O MOL 1 2.470 0.390 1.360 0.00 0.00 O +ATOM 5 H MOL 1 1.540 0.370 1.730 0.00 0.00 H +ATOM 6 H MOL 1 2.480 0.000 0.440 0.00 0.00 H +ATOM 7 O MOL 1 1.993 0.417 5.250 0.00 0.00 O +ATOM 8 H MOL 1 2.393 1.327 5.160 0.00 0.00 H +ATOM 9 H MOL 1 0.993 0.497 5.310 0.00 0.00 H +ATOM 10 O MOL 1 2.053 6.097 3.480 0.00 0.00 O +ATOM 11 H MOL 1 2.123 5.207 3.020 0.00 0.00 H +ATOM 12 H MOL 1 1.113 0.170 3.400 0.00 0.00 H +ATOM 13 O MOL 1 4.900 5.377 2.140 0.00 0.00 O +ATOM 14 H MOL 1 5.510 6.177 2.180 0.00 0.00 H +ATOM 15 H MOL 1 3.950 5.687 2.210 0.00 0.00 H +ATOM 16 O MOL 1 0.920 3.827 0.560 0.00 0.00 O +ATOM 17 H MOL 1 0.000 3.547 0.270 0.00 0.00 H +ATOM 18 H MOL 1 1.230 4.597 0.000 0.00 0.00 H +ATOM 19 O MOL 1 0.890 2.037 3.410 0.00 0.00 O +ATOM 20 H MOL 1 0.720 2.867 2.870 0.00 0.00 H +ATOM 21 H MOL 1 1.790 1.667 3.190 0.00 0.00 H +ATOM 22 O MOL 1 4.450 4.617 5.430 0.00 0.00 O +ATOM 23 H MOL 1 4.750 3.897 4.810 0.00 0.00 H +ATOM 24 H MOL 1 4.060 4.217 6.260 0.00 0.00 H +TER +END diff --git a/LATTEQEQ_prntchrg/examples/spinXLBOMD/TBparam/bondints.table b/LATTEQEQ_prntchrg/examples/spinXLBOMD/TBparam/bondints.table new file mode 100644 index 00000000000..153c45f668b --- /dev/null +++ b/LATTEQEQ_prntchrg/examples/spinXLBOMD/TBparam/bondints.table @@ -0,0 +1,10625 @@ + Noints= 128 + Fe Fe sss + 81 + 0.000000000 0.999999702 -6.677759171 + 0.100000001 0.997283518 -6.631896019 + 0.200000003 0.989238501 -6.499958038 + 0.300000012 0.976164877 -6.296823978 + 0.400000006 0.958521485 -6.042253971 + 0.500000000 0.936877489 -5.757723808 + 0.600000024 0.911860108 -5.465108871 + 0.699999988 0.884102881 -5.185177803 + 0.800000012 0.854199409 -4.934821129 + 0.900000036 0.822667181 -4.724400997 + 1.000000000 0.789927483 -4.556965828 + 1.100000024 0.756302178 -4.429318905 + 1.200000048 0.722022772 -4.333720207 + 1.300000072 0.687249720 -4.259511948 + 1.399999976 0.652096093 -4.194737911 + 1.500000000 0.616653025 -4.127865791 + 1.600000024 0.581012309 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link flags for LATTE +# + +# Precision - double or single +PRECISION = DOUBLE +#PRECISION = SINGLE + +# Make the latte library +# AR and RUNLIB executable default path to compile +# latte as a library (change accordingly) +MAKELIB = ON +AR = /usr/bin/ar cq +RANLIB = /usr/bin/ranlib + +# Use PROGRESS and BML libraries +#PROGRESS = OFF +PROGRESS = ON +PROGRESS_PATH= /path/to/progress/lib/ +BML_PATH= /path/to/bml/lib/ + +# Use GPU +MAGMA_PATH=/path/to/magma/ + +# Use METIS library for graph partitioning +METIS = OFF +METIS_PATH= /path/to/metis/lib/ + +# GPU available - OFF or ON +GPUOPT = OFF + +# Using DBCSR library from cp2k? OFF or ON +DBCSR_OPT = OFF + +# Parallelizing over k-points? +MPIOPT = OFF + +# +# CPU Fortran options +# + +#For GNU compiler: +#FC = mpif90 +FC = gfortran +FCL = $(FC) +FFLAGS= -O3 -fopenmp -cpp #release +#FFLAGS= -O0 -g -fbacktrace -fbounds-check -cpp -fcheck=all -ffpe-trap=invalid,zero,overflow #debug +LINKFLAG = -fopenmp + +#For intel compiler: +#FC = ifort +#FCL = $(FC) +#FFLAGS = -O3 -fpp -qopenmp +#LINKFLAG = -qopenmp +#LIB = -mkl=parallel + +#GNU BLAS/LAPACK libraries: +LIB = -llapack -lblas + +##Intel MKL BLAS/LAPACK libraries: +#LIB = -Wl,--no-as-needed -L${MKLROOT}/lib/intel64 \ +# -lmkl_lapack95_lp64 -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core \ +# -lmkl_gnu_thread -lmkl_core -ldl -lpthread -lm + + + +#Other BLAS/LAPACK vendors: +#LIB = -framework Accelerate +#LIB = -L/usr/projects/hpcsoft/toss2/common/acml/5.3.1/gfortran64/lib -lacml + +# Uncomment for coverage +#CVR = OFF +ifeq ($(CVR), ON) + FFLAGS += -fprofile-arcs -ftest-coverage + LINKFLAG += -fprofile-arcs -ftest-coverage +endif + +ifeq ($(PROGRESS), ON) + LIB += -L$(PROGRESS_PATH) -lprogress -L$(BML_PATH) -lbml_fortran -lbml + FFLAGS += -I$(BML_PATH)/../include -I$(PROGRESS_PATH)/../include +endif + +ifeq ($(GRAPH), ON) + LIB += -L$(METIS_PATH)/lib -lmetis + FFLAGS += -I$(METIS_PATH)/include +endif + +ifeq ($(GRAPH), ON) + LIB += -L$(METIS_PATH)/lib -lmetis + FFLAGS += -I$(METIS_PATH)/include +endif + +# +# GPU options +# +FFLAGS += -I/$(MAGMA_PATH)/include +LIB+= -L${MAGMA_PATH}/lib/ -lmagma + + +GPU_ARCH = sm_20 diff --git a/LATTEQEQ_prntchrg/latte.in b/LATTEQEQ_prntchrg/latte.in new file mode 100644 index 00000000000..ab19f72eb0a --- /dev/null +++ b/LATTEQEQ_prntchrg/latte.in @@ -0,0 +1,75 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= ORTHO + PARAMPATH= "tests/ortho.params" + VERBOSE= 0 + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ +MAXITER= 20 +UDNEIGH= 1 +DT= 0.25 +TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM +DUMPFREQ= 250 +RSFREQ= 500 +WRTFREQ= 1 +TOINITTEMP5= 1 +THERMPER= 500 +THERMRUN= 50000 +NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 +PTARGET= 0.0 NPTTYPE= ISO +SHOCKON= 0 +SHOCKSTART= 100000 +SHOCKDIR= 1 +UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 +MDADAPT= 0 +GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + + diff --git a/LATTEQEQ_prntchrg/makefile.CHOICES b/LATTEQEQ_prntchrg/makefile.CHOICES new file mode 100644 index 00000000000..d04477d7b10 --- /dev/null +++ b/LATTEQEQ_prntchrg/makefile.CHOICES @@ -0,0 +1,78 @@ +# +# Compilation and link flags for LATTE +# + +MY_PATH=$(shell pwd) + +# Precision - double or single +PRECISION = DOUBLE + +# Make the latte library +# AR and RUNLIB executable default path to compile +# latte as a library (change accordingly) +MAKELIB = ON +AR = /usr/bin/ar cq +RANLIB = /usr/bin/ranlib + +# Use PROGRESS and BML libraries +PROGRESS = ON +PROGRESS_PATH= $(MY_PATH)/../../qmd-progress/install/lib64 +BML_PATH= $(MY_PATH)/../../bml/install/lib64 +MAGMA_PATH = $(MY_PATH)/../../magma +METIS_PATH = $(MY_PATH)/../../metis-5.1.0/ + + +# Use METIS library for graph partitioning +METIS = OFF + +# GPU available - OFF or ON +GPUOPT = OFF + +# Using DBCSR library from cp2k? OFF or ON +DBCSR_OPT = OFF + +# Parallelizing over k-points? +MPIOPT = OFF + +# +# CPU Fortran options +# + +FC = gfortran +FCL = $(FC) + +FFLAGS = -ffree-line-length-none -fopenmp -lpthread + +LINKFLAG = -fopenmp + +#BLAS/LAPACK libraries: +LIB = -fopenmp -lpthread +LIB += -L${CUDA_LIB} -L/usr/local/cuda-10.2/lib64 -I${CUDA_INCLUDE} -lcublas -lcudart +LIB += -L${CUDA_TOOLKIT_ROOT_DIR}/lib64/ -lcublas -lcusolver +LIB += -L${MAGMA_PATH}/lib -lmagma +LIB += -fopenmp -lpthread -llapack -lblas + +# Uncomment for coverage +#CVR = OFF +ifeq ($(CVR), ON) + FFLAGS += -fprofile-arcs -ftest-coverage + LINKFLAG += -fprofile-arcs -ftest-coverage +endif + +#ifeq ($(PROGRESS), ON) + LIB += -L$(PROGRESS_PATH) -lprogress -L$(BML_PATH) -lbml_fortran -lbml + FFLAGS += -I$(BML_PATH)/../include -I$(PROGRESS_PATH)/../include +#endif + +#ifeq ($(GRAPH), ON) + LIB += -L$(METIS_PATH)/lib -lmetis + FFLAGS += -I$(METIS_PATH)/include +#endif + +# +# GPU options +# + +GPU_CUDA_LIB = -L${OLCF_CUDA_ROOT}/lib64/ -lcublas -lcudart + +GPU_ARCH = sm_70 diff --git a/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.dairy b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.dairy new file mode 100644 index 00000000000..326cf472e5a --- /dev/null +++ b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.dairy @@ -0,0 +1,37 @@ +# +# Compilation and link flags for LATTE +# + +# +# Precision - double or single +# +PRECISION = DOUBLE +#PRECISION = SINGLE + +# +# GPU available - OFF or ON +GPUOPT = OFF + +# +# Using DBCSR library from cp2k? OFF or ON +# +DBCSR_OPT = OFF + +# +# CPU Fortran options +# +FC = gfortran +FCL = $(FC) -fopenmp +FFLAGS = -O3 -fopenmp +LINKFLAG = +LIB = -L/opt/ACML/acml-4.3.0/gfortran64_mp/lib -lacml_mp +#LIB = -L$(HOME)/acml4.4.0/gfortran64_mp/lib -lacml_mp +DBCSR_LIB = -L$(HOME)/cp2k/lib/$(USER)/popt -lcp2k_dbcsr_lib +DBCSR_MOD = -I$(HOME)/cp2k/obj/$(USER)/popt + +# +# GPU options +# + +GPU_CUDA_LIB = -L/usr/local/cuda/lib64 -lcublas -lcudart +GPU_ARCH = sm_20 diff --git a/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.dbcsr b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.dbcsr new file mode 100644 index 00000000000..57971f387e2 --- /dev/null +++ b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.dbcsr @@ -0,0 +1,36 @@ +# +# Compilation and link flags for LATTE +# + +# +# Precision - double or single +# +PRECISION = DOUBLE +#PRECISION = SINGLE + +# +# GPU available - OFF or ON +GPUOPT = OFF + +# +# Using DBCSR library from cp2k? OFF or ON +# +DBCSR_OPT = OFF + +# +# CPU Fortran options +# +FC = gfortran +FCL = $(FC) -fopenmp +FFLAGS = -O3 -fopenmp +LINKFLAG = +LIB = -L/opt/ACML/acml-4.3.0/gfortran64_mp/lib -lacml_mp +#LIB = -L$(HOME)/acml4.4.0/gfortran64_mp/lib -lacml_mp +DBCSR_LIB = -L$(HOME)/cp2k/lib/$(USER)/popt -lcp2k_dbcsr_lib +DBCSR_MOD = -I$(HOME)/cp2k/obj/$(USER)/popt +# +# GPU options +# + +GPU_CUDA_LIB = -L/usr/local/cuda/lib64 -lcublas -lcudart +GPU_ARCH = sm_20 diff --git a/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.gfort b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.gfort new file mode 100644 index 00000000000..3199fa8441c --- /dev/null +++ b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.gfort @@ -0,0 +1,37 @@ +# +# Compilation and link flags for LATTE +# + +# +# Precision - double or single +# +PRECISION = DOUBLE +#PRECISION = SINGLE + +# +# GPU available - OFF or ON +GPUOPT = OFF + +# +# Using DBCSR library from cp2k? OFF or ON +# +DBCSR_OPT = OFF + +# +# CPU Fortran options +# +FC = gfortran +FCL = $(FC) -pg +FFLAGS = -O3 -pg +LINKFLAG = +LIB = -L/opt/acml-gnu-4.4/gfortran64/lib -lacml +#LIB = -L$(HOME)/acml4.4.0/gfortran64_mp/lib -lacml_mp +DBCSR_LIB = -L$(HOME)/cp2k/lib/$(USER)/popt -lcp2k_dbcsr_lib +DBCSR_MOD = -I$(HOME)/cp2k/obj/$(USER)/popt + +# +# GPU options +# + +GPU_CUDA_LIB = -L/usr/local/cuda/lib64 -lcublas -lcudart +GPU_ARCH = sm_20 diff --git a/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.gfort.acml b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.gfort.acml new file mode 100644 index 00000000000..819e52e68a6 --- /dev/null +++ b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.gfort.acml @@ -0,0 +1,71 @@ +# +# Compilation and link flags for LATTE +# + + +# Precision - double or single +PRECISION = DOUBLE +#PRECISION = SINGLE + +# Make the latte library +# AR and RUNLIB executable default path to compile +# latte as a library (change accordingly) +MAKELIB = ON +AR = /usr/bin/ar cq +RANLIB = /usr/bin/ranlib + +# Use the PROGRESS and BML libraries +PROGRESS = OFF +PROGRESS_PATH= $(HOME)/qmd-progress/install/lib +BML_PATH= $(HOME)/bml/install/lib + +# Use the METIS library for graph partitioning +METIS = OFF +METIS_PATH= $(HOME)/metis/metis-5.1.0/install + +# GPU available - OFF or ON +GPUOPT = OFF + +# Using DBCSR library from cp2k? OFF or ON +DBCSR_OPT = OFF + +# Parallelizing over k-points? +MPIOPT = OFF + +# +# CPU Fortran options +# +#FC = mpif90 +FC = gfortran +FCL = $(FC) +FFLAGS = -O3 -fopenmp -cpp +#FFLAGS = -fast -Mpreprocess -mp +LINKFLAG = -fopenmp + +#LIB = -framework Accelerate +#LIB = -L/usr/projects/hpcsoft/toss2/common/acml/5.3.1/gfortran64/lib -lacml +#LIB = -llapack -lblas +LIB = -lacml +#LIB = -Wl,--no-as-needed -L${MKLROOT}/lib/intel64 \ + -lmkl_lapack95_lp64 -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core \ + -lmkl_gnu_thread -lmkl_core -ldl -lpthread -lm + +ifeq ($(PROGRESS), ON) + LIB += -L$(PROGRESS_PATH) -lprogress -L$(BML_PATH) -lbml + FFLAGS += -I$(BML_PATH)/../include -I$(PROGRESS_PATH)/../include +endif + +ifeq ($(GRAPH), ON) + LIB += -L$(METIS_PATH)/lib -lmetis + FFLAGS += -I$(METIS_PATH)/include +endif + +#DBCSR_LIB = -L$(HOME)/cp2k/lib/$(USER)/popt -lcp2k_dbcsr_lib +#DBCSR_MOD = -I$(HOME)/cp2k/obj/$(USER)/popt + +# +# GPU options +# + +GPU_CUDA_LIB = -L/opt/cudatoolkit-5.5/lib64 -lcublas -lcudart +GPU_ARCH = sm_20 diff --git a/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.gfort.lapack b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.gfort.lapack new file mode 100644 index 00000000000..8d80500cd76 --- /dev/null +++ b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.gfort.lapack @@ -0,0 +1,79 @@ +# +# Compilation and link flags for LATTE +# + + +# Precision - double or single +PRECISION = DOUBLE +#PRECISION = SINGLE + +# Make the latte library +# AR and RUNLIB executable default path to compile +# latte as a library (change accordingly) +MAKELIB := OFF +AR = /usr/bin/ar cq +RANLIB = /usr/bin/ranlib + + +# Use the PROGRESS and BML libraries +PROGRESS := OFF +PROGRESS_PATH= $(HOME)/qmd-progress/install/lib +BML_PATH= $(HOME)/bml/install/lib + +# Use the METIS library for graph partitioning +METIS = OFF +METIS_PATH= $(HOME)/metis/metis-5.1.0/install + +# GPU available - OFF or ON +GPUOPT = OFF + +# Using DBCSR library from cp2k? OFF or ON +DBCSR_OPT = OFF + +# Parallelizing over k-points? +MPIOPT = OFF + +# +# CPU Fortran options +# +#FC = mpif90 +FC = gfortran +FCL = $(FC) +FFLAGS = -O3 -fopenmp -cpp +#FFLAGS = -fast -Mpreprocess -mp +LINKFLAG = -fopenmp + +#LIB = -framework Accelerate +#LIB = -L/usr/projects/hpcsoft/toss2/common/acml/5.3.1/gfortran64/lib -lacml +LIB = -llapack -lblas + +#LIB = -Wl,--no-as-needed -L${MKLROOT}/lib/intel64 \ + -lmkl_lapack95_lp64 -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core \ + -lmkl_gnu_thread -lmkl_core -ldl -lpthread -lm + +# Uncomment for coverage +CVR := OFF +ifeq ($(CVR), ON) + FFLAGS += -fprofile-arcs -ftest-coverage -O0 + LINKFLAG += -fprofile-arcs -ftest-coverage -O0 +endif + +ifeq ($(PROGRESS), ON) + LIB += -L$(PROGRESS_PATH) -lprogress -L$(BML_PATH) -lbml_fortran -lbml + FFLAGS += -I$(BML_PATH)/../include -I$(PROGRESS_PATH)/../include +endif + +ifeq ($(GRAPH), ON) + LIB += -L$(METIS_PATH)/lib -lmetis + FFLAGS += -I$(METIS_PATH)/include +endif + +#DBCSR_LIB = -L$(HOME)/cp2k/lib/$(USER)/popt -lcp2k_dbcsr_lib +#DBCSR_MOD = -I$(HOME)/cp2k/obj/$(USER)/popt + +# +# GPU options +# + +GPU_CUDA_LIB = -L/opt/cudatoolkit-5.5/lib64 -lcublas -lcudart +GPU_ARCH = sm_20 diff --git a/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.gfortran b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.gfortran new file mode 100644 index 00000000000..be8c026c21e --- /dev/null +++ b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.gfortran @@ -0,0 +1,41 @@ +# +# Compilation and link flags for LATTE +# + +# +# Precision - double or single +# +PRECISION = DOUBLE +#PRECISION = SINGLE + +# +# GPU available - OFF or ON +GPUOPT = OFF + +# +# Using DBCSR library from cp2k? OFF or ON +# +DBCSR_OPT = OFF + +# Parallelizing over k-points? +MPIOPT = OFF + +# +# CPU Fortran options +# +FC = gfortran +FCL = $(FC) -fopenmp +# FCL = $(FC) -static -static-libgfortran +FFLAGS = -O3 -fopenmp +LINKFLAG = +#LIB = -L/usr/projects/hpcsoft/toss2/common/acml/5.3.1/gfortran64_mp/lib -lacml_mp +LIB = -L/usr/projects/hpcsoft/toss2/common/acml/5.3.1/gfortran64_mp/lib -lacml_mp +#DBCSR_LIB = -L$(HOME)/cp2k/lib/$(USER)/popt -lcp2k_dbcsr_lib +#DBCSR_MOD = -I$(HOME)/cp2k/obj/$(USER)/popt + +# +# GPU options +# + +GPU_CUDA_LIB = -L/opt/cudatoolkit-5.5/lib64 -lcublas -lcudart +GPU_ARCH = sm_20 diff --git a/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.intel b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.intel new file mode 100644 index 00000000000..cac403f5f0f --- /dev/null +++ b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.intel @@ -0,0 +1,36 @@ +# +# Compilation and link flags for LATTE +# + +# +# Precision - double or single +# +PRECISION = DOUBLE +#PRECISION = SINGLE + +# +# GPU available - OFF or ON +GPUOPT = OFF + +# +# Using DBCSR library from cp2k? OFF or ON +# +DBCSR_OPT = OFF + +# +# CPU Fortran options +# +FC = ifort +FCL = $(FC) -openmp +FFLAGS = -O3 -openmp +LINKFLAG = +LIB = -L/usr/projects/hpcsoft/toss2.1/common/intel/2011.11.339/composer_xe_2011.11.339/mkl/lib/intel64 -lmkl_core -lmkl_intel_thread -lmkl_intel_lp64 +DBCSR_LIB = -L$(HOME)/cp2k/lib/$(USER)/popt -lcp2k_dbcsr_lib +DBCSR_MOD = -I$(HOME)/cp2k/obj/$(USER)/popt + +# +# GPU options +# + +GPU_CUDA_LIB = -L/opt/cudatoolkit-5.0/lib64 -lcublas -lcudart +GPU_ARCH = sm_20 diff --git a/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.intel_mpi b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.intel_mpi new file mode 100644 index 00000000000..2bd32a0228f --- /dev/null +++ b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.intel_mpi @@ -0,0 +1,36 @@ +# +# Compilation and link flags for LATTE +# + +# +# Precision - double or single +# +PRECISION = DOUBLE +#PRECISION = SINGLE + +# +# GPU available - OFF or ON +GPUOPT = OFF + +# +# Using DBCSR library from cp2k? OFF or ON +# +DBCSR_OPT = OFF + +# +# CPU Fortran options +# +FC = mpif90 +FCL = $(FC) -mkl=sequential -openmp +FFLAGS = -O3 -openmp +LINKFLAG = +LIB = +DBCSR_LIB = -L$(HOME)/cp2k/lib/$(USER)/popt -lcp2k_dbcsr_lib +DBCSR_MOD = -I$(HOME)/cp2k/obj/$(USER)/popt + +# +# GPU options +# + +GPU_CUDA_LIB = -L/opt/cudatoolkit-5.0/lib64 -lcublas -lcudart +GPU_ARCH = sm_20 diff --git a/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.mdi b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.mdi new file mode 100644 index 00000000000..da11815707d --- /dev/null +++ b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.mdi @@ -0,0 +1,83 @@ +# +# Compilation and link flags for LATTE +# + +# Precision - double or single +PRECISION = DOUBLE +#PRECISION = SINGLE + +# Make the latte library +# AR and RUNLIB executable default path to compile +# latte as a library (change accordingly) +MAKELIB = OFF +SHARED = ON +AR = /usr/bin/ar cq +RANLIB = /usr/bin/ranlib + +# MDI engine compilation mode +MDI = ON +MDI_PATH= $(HOME)/MDI_Library/build/MDI_Library + +# Use PROGRESS and BML libraries +PROGRESS = OFF +PROGRESS_PATH= $(HOME)/qmd-progress/install/lib +BML_PATH= $(HOME)/bml/install/lib +#MAGMA_PATH = $(HOME)/magma + +# Use METIS library for graph partitioning +METIS = OFF +METIS_PATH= $(HOME)/metis/metis-5.1.0/install + +# GPU available - OFF or ON +GPUOPT = OFF + +# Using DBCSR library from cp2k? OFF or ON +DBCSR_OPT = OFF + +# Parallelizing over k-points? +MPIOPT = OFF + +# +# CPU Fortran options +# + +#For GNU compiler: +FC = mpif90 +#FC = gfortran +FCL = $(FC) +FFLAGS = -O3 -fopenmp -cpp #-I$(MAGMA_PATH)/include -I${CUDA_INCLUDE_DIRS} +LINKFLAG = -fopenmp --enable-mpi-thread-multiple + +#BLAS/LAPACK libraries: +LIB = -fopenmp -lpthread --enable-mpi-thread-multiple +LIB += -L${CUDA_CUDART_LIBRARY} -lcublas -lcudart -lcusolver +LIB += -llapack -lblas + +# Uncomment for coverage +#CVR = OFF +ifeq ($(CVR), ON) + FFLAGS += -fprofile-arcs -ftest-coverage + LINKFLAG += -fprofile-arcs -ftest-coverage +endif + +ifeq ($(PROGRESS), ON) + LIB += -L$(PROGRESS_PATH) -lprogress -L$(BML_PATH) -lbml_fortran -lbml + FFLAGS += -I$(BML_PATH)/../include -I$(PROGRESS_PATH)/../include +endif + +ifeq ($(GRAPH), ON) + LIB += -L$(METIS_PATH)/lib -lmetis + FFLAGS += -I$(METIS_PATH)/include +endif + + +# +# GPU options +# +LIB += -fopenmp -lpthread +LIB += -L${CUDA_CUDART_LIBRARY} -lcublas -lcudart -lcusolver +LIB += -llapack -lblas +#LIB += -L${MAGMA_PATH}/lib -lmagma + +GPU_CUDA_LIB = -L/opt/cudatoolkit-5.5/lib64 -lcublas -lcudart +GPU_ARCH = sm_20 diff --git a/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.moonlight b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.moonlight new file mode 100644 index 00000000000..638f0cbb141 --- /dev/null +++ b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.moonlight @@ -0,0 +1,36 @@ +# +# Compilation and link flags for LATTE +# + +# +# Precision - double or single +# +PRECISION = DOUBLE +#PRECISION = SINGLE + +# +# GPU available - OFF or ON +GPUOPT = OFF + +# +# Using DBCSR library from cp2k? OFF or ON +# +DBCSR_OPT = OFF + +# +# CPU Fortran options +# +FC = pgf90 +FCL = $(FC) -fast -mp +FFLAGS = -fast -mp +LINKFLAG = +LIB = -lacml_mp +DBCSR_LIB = -L$(HOME)/cp2k/lib/$(USER)/popt -lcp2k_dbcsr_lib +DBCSR_MOD = -I$(HOME)/cp2k/obj/$(USER)/popt + +# +# GPU options +# + +GPU_CUDA_LIB = -L/opt/cudatoolkit-5.0/lib64 -lcublas -lcudart +GPU_ARCH = sm_20 diff --git a/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.mp b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.mp new file mode 100644 index 00000000000..9e2389c301d --- /dev/null +++ b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.mp @@ -0,0 +1,41 @@ +# +# Compilation and link flags for LATTE +# + +# +# Precision - double or single +# +PRECISION = DOUBLE +#PRECISION = SINGLE + +# +# GPU available - OFF or ON +GPUOPT = OFF + +# +# Using DBCSR library from cp2k? OFF or ON +# +DBCSR_OPT = OFF + +# Parallelizing over k-points? +MPIOPT = OFF + +# +# CPU Fortran options +# +#FC = mpif90 +FC = gfortran +FCL = $(FC) -fopenmp +FFLAGS = -O3 -fopenmp -cpp +LINKFLAG = -fopenmp +#LIB = -lacml_mp +LIB = -L/usr/projects/hpcsoft/toss2/common/acml/5.3.1/gfortran64_mp/lib -lacml_mp +DBCSR_LIB = -L$(HOME)/cp2k/lib/$(USER)/popt -lcp2k_dbcsr_lib +DBCSR_MOD = -I$(HOME)/cp2k/obj/$(USER)/popt + +# +# GPU options +# + +GPU_CUDA_LIB = -L/opt/cudatoolkit-5.5/lib64 -lcublas -lcudart +GPU_ARCH = sm_20 diff --git a/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.pgi b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.pgi new file mode 100644 index 00000000000..fb280496ea7 --- /dev/null +++ b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.pgi @@ -0,0 +1,39 @@ +# +# Compilation and link flags for LATTE +# + +# +# Precision - double or single +# +PRECISION = DOUBLE +#PRECISION = SINGLE + +# +# GPU available - OFF or ON +GPUOPT = OFF + +# +# Using DBCSR library from cp2k? OFF or ON +# +DBCSR_OPT = OFF + +# Parallelizing over k-points? +MPIOPT = OFF + +# +# CPU Fortran options +# +FC = pgf90 +FCL = $(FC) -mp +FFLAGS = -fast -mp +LINKFLAG = +LIB = -lacml_mp +DBCSR_LIB = -L$(HOME)/cp2k/lib/$(USER)/popt -lcp2k_dbcsr_lib +DBCSR_MOD = -I$(HOME)/cp2k/obj/$(USER)/popt + +# +# GPU options +# + +GPU_CUDA_LIB = -L/opt/cudatoolkit-5.5/lib64 -lcublas -lcudart +GPU_ARCH = sm_20 diff --git a/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.pgi_mkl b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.pgi_mkl new file mode 100644 index 00000000000..c582048808b --- /dev/null +++ b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.pgi_mkl @@ -0,0 +1,36 @@ +# +# Compilation and link flags for LATTE +# + +# +# Precision - double or single +# +PRECISION = DOUBLE +#PRECISION = SINGLE + +# +# GPU available - OFF or ON +GPUOPT = OFF + +# +# Using DBCSR library from cp2k? OFF or ON +# +DBCSR_OPT = OFF + +# +# CPU Fortran options +# +FC = pgf90 +FCL = $(FC) -mp +FFLAGS = -fast -mp +LINKFLAG = +LIB = -L/turquoise/usr/projects/hpcsoft/toss2.1/common/intel/2011.11.339/composer_xe_2011.11.339/mkl/lib/intel64 -lmkl_gf_lp64 -lmkl_pgi_thread -lmkl_core +DBCSR_LIB = -L$(HOME)/cp2k/lib/$(USER)/popt -lcp2k_dbcsr_lib +DBCSR_MOD = -I$(HOME)/cp2k/obj/$(USER)/popt + +# +# GPU options +# + +GPU_CUDA_LIB = -L/opt/cudatoolkit-5.0/lib64 -lcublas -lcudart +GPU_ARCH = sm_20 diff --git a/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.serial b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.serial new file mode 100644 index 00000000000..786815fea64 --- /dev/null +++ b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.serial @@ -0,0 +1,41 @@ +# +# Compilation and link flags for LATTE +# + +# +# Precision - double or single +# +PRECISION = DOUBLE +#PRECISION = SINGLE + +# +# GPU available - OFF or ON +GPUOPT = OFF + +# +# Using DBCSR library from cp2k? OFF or ON +# +DBCSR_OPT = OFF + +# Parallelizing over k-points? +MPIOPT = OFF + +# +# CPU Fortran options +# +#FC = mpif90 +FC = gfortran +FCL = $(FC) +FFLAGS = -O3 -cpp +LINKFLAG = +#LIB = -lacml_mp +LIB = -L/usr/projects/hpcsoft/toss2/common/acml/5.3.1/gfortran64/lib -lacml +DBCSR_LIB = -L$(HOME)/cp2k/lib/$(USER)/popt -lcp2k_dbcsr_lib +DBCSR_MOD = -I$(HOME)/cp2k/obj/$(USER)/popt + +# +# GPU options +# + +GPU_CUDA_LIB = -L/opt/cudatoolkit-5.5/lib64 -lcublas -lcudart +GPU_ARCH = sm_20 diff --git a/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.summit b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.summit new file mode 100644 index 00000000000..3dc8daffebf --- /dev/null +++ b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.summit @@ -0,0 +1,76 @@ +# +# Compilation and link flags for LATTE +# + +MY_PATH=$(shell pwd) + +# Precision - double or single +PRECISION = DOUBLE + +# Make the latte library +# AR and RUNLIB executable default path to compile +# latte as a library (change accordingly) +MAKELIB = ON +AR = /usr/bin/ar cq +RANLIB = /usr/bin/ranlib + +# Use PROGRESS and BML libraries +PROGRESS = ON +PROGRESS_PATH= $(MY_PATH)/../../qmd-progress/install/lib64 +BML_PATH= $(MY_PATH)/../../bml/install/lib64 +MAGMA_PATH = $(MY_PATH)/../../magma + + +# Use METIS library for graph partitioning +METIS = OFF + +# GPU available - OFF or ON +GPUOPT = OFF + +# Using DBCSR library from cp2k? OFF or ON +DBCSR_OPT = OFF + +# Parallelizing over k-points? +MPIOPT = OFF + +# +# CPU Fortran options +# + +FC = gfortran +FCL = $(FC) + +FFLAGS = -ffree-line-length-none -fopenmp -lpthread -L${OLCF_ESSL_ROOT}/lib64 -lesslsmp + +LINKFLAG = -fopenmp + +#BLAS/LAPACK libraries: +LIB = -fopenmp -lpthread -L${OLCF_ESSL_ROOT}/lib64 -lesslsmp +LIB += -L${OLCF_CUDA_ROOT}/lib64/ -lcublas -lcudart +LIB += -L${CUDA_TOOLKIT_ROOT_DIR}/lib64/ -lcublas -lcusolver +LIB += -L${MAGMA_PATH}/lib -lmagma + +# Uncomment for coverage +#CVR = OFF +ifeq ($(CVR), ON) + FFLAGS += -fprofile-arcs -ftest-coverage + LINKFLAG += -fprofile-arcs -ftest-coverage +endif + +ifeq ($(PROGRESS), ON) + LIB += -L$(PROGRESS_PATH) -lprogress -L$(BML_PATH) -lbml_fortran -lbml + FFLAGS += -I$(BML_PATH)/../include -I$(PROGRESS_PATH)/../include +endif + +ifeq ($(GRAPH), ON) + LIB += -L$(METIS_PATH)/lib -lmetis + FFLAGS += -I$(METIS_PATH)/include +endif + +# +# GPU options +# + +GPU_CUDA_LIB = -L${OLCF_CUDA_ROOT}/lib64/ -lcublas -lcudart + +GPU_ARCH = sm_70 diff --git a/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.wolf b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.wolf new file mode 100644 index 00000000000..b3308501dc6 --- /dev/null +++ b/LATTEQEQ_prntchrg/makefiles/makefile.CHOICES.wolf @@ -0,0 +1,41 @@ +# +# Compilation and link flags for LATTE +# + +# +# Precision - double or single +# +PRECISION = DOUBLE +#PRECISION = SINGLE + +# +# GPU available - OFF or ON +GPUOPT = OFF + +# +# Using DBCSR library from cp2k? OFF or ON +# +DBCSR_OPT = OFF + +# Parallelizing over k-points? +MPIOPT = OFF + +# +# CPU Fortran options +# +#FC = mpif90 +FC = gfortran +FCL = $(FC) -fopenmp +FFLAGS = -O3 -fopenmp -cpp +LINKFLAG = -fopenmp +#LIB = -lacml_mp +LIB = -L/usr/projects/hpcsoft/toss2/common/acml/5.3.1/gfortran64_mp/lib -lacml_mp +DBCSR_LIB = -L$(HOME)/cp2k/lib/$(USER)/popt -lcp2k_dbcsr_lib +DBCSR_MOD = -I$(HOME)/cp2k/obj/$(USER)/popt + +# +# GPU options +# + +GPU_CUDA_LIB = -L/opt/cudatoolkit-5.5/lib64 -lcublas -lcudart +GPU_ARCH = sm_20 diff --git a/LATTEQEQ_prntchrg/src/AtomicDensityMatrix.F90 b/LATTEQEQ_prntchrg/src/AtomicDensityMatrix.F90 new file mode 100644 index 00000000000..16c34db16f2 --- /dev/null +++ b/LATTEQEQ_prntchrg/src/AtomicDensityMatrix.F90 @@ -0,0 +1,49 @@ +subroutine AtomicDensityMatrix(D_atomic,Nr_atoms,H_INDEX_START,H_INDEX_END,HDIM,Znuc) + +implicit none + +integer, parameter :: PREC = 8 +real(PREC), parameter :: ZERO = 0.D0, ONE = 1.D0, TWO = 2.D0, THREE = 3.D0 +integer, intent(in) :: Nr_atoms, HDIM +integer, intent(in) :: H_INDEX_START(Nr_Atoms), H_INDEX_END(Nr_atoms) +real(PREC), intent(out) :: D_atomic(HDIM) +real(PREC), intent(in) :: Znuc(Nr_atoms) +real(PREC) :: OCC + +integer :: I, INDEX, N_orb + +D_atomic = ZERO +INDEX = ZERO +do I = 1,Nr_atoms + N_orb = H_INDEX_END(I)-H_INDEX_START(I) + 1 + if (N_orb.eq.1) then + INDEX = INDEX + 1 + D_atomic(INDEX) = Znuc(I) + else + if (Znuc(I).le.TWO) then + INDEX = INDEX + 1 + D_atomic(INDEX) = Znuc(I) + + INDEX = INDEX + 1 + D_atomic(INDEX) = 0 + INDEX = INDEX + 1 + D_atomic(INDEX) = 0 + INDEX = INDEX + 1 + D_atomic(INDEX) = 0 + else + INDEX = INDEX + 1 + D_atomic(INDEX) = TWO + + INDEX = INDEX + 1 + OCC = (Znuc(I)-TWO)/THREE + D_atomic(INDEX) = OCC + INDEX = INDEX + 1 + D_atomic(INDEX) = OCC + INDEX = INDEX + 1 + D_atomic(INDEX) = OCC + endif + endif +enddo + +end subroutine AtomicDensityMatrix + diff --git a/LATTEQEQ_prntchrg/src/CoulombMatrix.F90 b/LATTEQEQ_prntchrg/src/CoulombMatrix.F90 new file mode 100644 index 00000000000..3527614a655 --- /dev/null +++ b/LATTEQEQ_prntchrg/src/CoulombMatrix.F90 @@ -0,0 +1,53 @@ +subroutine CoulombMatrix(CC,RX,RY,RZ,LBox,U,Element_Type,Nr_atoms,COULACC,TIMERATIO, & + nnRx,nnRy,nnRz,nrnnlist,nnType,HDIM,Max_Nr_Neigh) + +implicit none + +integer, parameter :: PREC = 8 +real(PREC), parameter :: ONE = 1.D0, TWO = 2.D0, ZERO = 0.D0, SIX = 6.D0, THREE = 3.D0 +real(PREC), parameter :: FOURTYEIGHT = 48.D0, ELEVEN = 11.D0, SIXTEEN = 16.D0 +real(PREC), parameter :: pi = 3.14159265358979323846264D0 +real(PREC), parameter :: SQRTPI = 1.772453850905516D0 +integer, intent(in) :: Nr_atoms, HDIM, Max_Nr_Neigh +real(PREC), intent(in) :: COULACC, TIMERATIO +real(PREC) :: TFACT, RELPERM, KECONST +real(PREC), intent(in) :: RX(Nr_atoms), RY(Nr_atoms), RZ(Nr_atoms), LBox(3) +real(PREC), intent(in) :: U(Nr_atoms) +real(PREC) :: COULCUT, COULCUT2, Coulomb_Pot_Real(Nr_atoms),Coulomb_Force_real(3,Nr_atoms) +real(PREC) :: Coulomb_Force_k(3,Nr_atoms),Coulomb_Force_Real_I(3) +character(10), intent(in) :: Element_Type(Nr_atoms) +integer, intent(in) :: nrnnlist(Nr_atoms), nnType(Nr_atoms,Max_Nr_Neigh) +real(PREC), intent(in) :: nnRx(Nr_atoms,Max_Nr_Neigh) +real(PREC), intent(in) :: nnRy(Nr_atoms,Max_Nr_Neigh), nnRz(Nr_atoms,Max_Nr_Neigh) +real(PREC), intent(out) :: CC(Nr_atoms,Nr_atoms) +real(PREC) :: COULOMBV, FCOUL(3), Coulomb_Pot(Nr_atoms), Coulomb_Pot_k(Nr_atoms) +real(PREC) :: Ra(3), Rb(3), dR, Rab(3), Coulomb_Pot_Real_I +real(PREC) :: COULVOL, SQRTX, CALPHA, DC(3), MAGR, MAGR2, Z +real(PREC) :: CALPHA2, TI,TI2,TI3,TI4,TI6,SSA,SSB,SSC,SSD,SSE +real(PREC) :: NUMREP_ERFC, TEST(10*Nr_atoms), CA, FORCE, EXPTI, EXPTJ +real(PREC) :: TJ,TJ2,TJ3,TJ4,TJ6,TI2MTJ2A,SA,SB,SC,SD,SE,SF +real(PREC) :: TI2MTJ2, TI2MTI2, TJ2MTI2, dq_J(Nr_atoms) + +integer :: I,J,K, ccnt, nnI + +CC = 0.D0 +dq_J = 0.D0 +Coulomb_Pot_k = 0.D0 + + do J = 1,Nr_atoms + dq_J(J) = 1.D0 +!!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(I,Coulomb_Pot_Real_I,Coulomb_Force_Real_I) + do I = 1,Nr_atoms + call Ewald_Real_Space(Coulomb_Pot_Real_I,Coulomb_Force_Real_I,I,RX,RY,RZ,LBox, & + dq_J,U,Element_Type,Nr_atoms,COULACC,TIMERATIO,nnRx,nnRy,nnRz,nrnnlist,nnType,HDIM,Max_Nr_Neigh) + Coulomb_Pot_Real(I) = Coulomb_Pot_Real_I + enddo +!!$OMP END PARALLEL DO + call Ewald_k_Space(Coulomb_Pot_k,Coulomb_Force_k,RX,RY,RZ,LBox,dq_J,Nr_atoms,COULACC,TIMERATIO,Max_Nr_Neigh) + Coulomb_Pot = Coulomb_Pot_Real+Coulomb_Pot_k + CC(:,J) = Coulomb_Pot + dq_J(J) = 0.D0 + enddo + CC = 0.5d0*(CC+transpose(CC)) + +end subroutine CoulombMatrix diff --git a/LATTEQEQ_prntchrg/src/Ewald_Real_Space.F90 b/LATTEQEQ_prntchrg/src/Ewald_Real_Space.F90 new file mode 100644 index 00000000000..1e389a1b471 --- /dev/null +++ b/LATTEQEQ_prntchrg/src/Ewald_Real_Space.F90 @@ -0,0 +1,139 @@ +subroutine Ewald_Real_Space(COULOMBV,FCOUL,I,RX,RY,RZ,LBox, & + DELTAQ,U,Element_Type,Nr_atoms,COULACC,TIMERATIO,nnRx,nnRy,nnRz,nrnnlist,nnType,HDIM,Max_Nr_Neigh) + + +implicit none + +integer, parameter :: PREC = 8 +real(PREC), parameter :: ONE = 1.D0, TWO = 2.D0, ZERO = 0.D0, SIX = 6.D0, THREE = 3.D0 +real(PREC), parameter :: FOURTYEIGHT = 48.D0, ELEVEN = 11.D0, SIXTEEN = 16.D0 +real(PREC), parameter :: pi = 3.14159265358979323846264D0 +real(PREC), parameter :: SQRTPI = 1.772453850905516D0 +integer, intent(in) :: Nr_atoms, HDIM, Max_Nr_Neigh, I +real(PREC), intent(in) :: COULACC, TIMERATIO +real(PREC) :: TFACT, RELPERM, KECONST +real(PREC), intent(in) :: RX(Nr_atoms), RY(Nr_atoms), RZ(Nr_atoms), LBox(3), DELTAQ(Nr_atoms) +real(PREC), intent(in) :: U(Nr_atoms) +real(PREC) :: COULCUT, COULCUT2 +character(10), intent(in) :: Element_Type(Nr_atoms) +integer, intent(in) :: nrnnlist(Nr_atoms), nnType(Nr_atoms,Max_Nr_Neigh) +real(PREC), intent(in) :: nnRx(Nr_atoms,Max_Nr_Neigh) +real(PREC), intent(in) :: nnRy(Nr_atoms,Max_Nr_Neigh), nnRz(Nr_atoms,Max_Nr_Neigh) +real(PREC), intent(out) :: COULOMBV, FCOUL(3) +real(PREC) :: Ra(3), Rb(3), dR, Rab(3) +real(PREC) :: COULVOL, SQRTX, CALPHA, DC(3), MAGR, MAGR2, Z +real(PREC) :: CALPHA2, TI,TI2,TI3,TI4,TI6,SSA,SSB,SSC,SSD,SSE +real(PREC) :: NUMREP_ERFC, TEST(10*Nr_atoms), CA, FORCE, EXPTI, EXPTJ +real(PREC) :: TJ,TJ2,TJ3,TJ4,TJ6,TI2MTJ2A,SA,SB,SC,SD,SE,SF +real(PREC) :: TI2MTJ2, TI2MTI2, TJ2MTI2 + +integer :: J,K, ccnt, nnI + +COULVOL = LBox(1)*LBox(2)*LBox(3) +SQRTX = sqrt(-log(COULACC)) + +ccnt = 0 +COULCUT = 12.D0 +CALPHA = SQRTX/COULCUT +COULCUT2 = COULCUT*COULCUT +CALPHA2 = CALPHA*CALPHA + +!CALPHA = sqrtpi*((TIMERATIO*Nr_atoms/(COULVOL*COULVOL))**(ONE/SIX)) +!COULCUT = SQRTX/CALPHA +!CALPHA2 = CALPHA*CALPHA; +!if (COULCUT.GT.50.0D0) then +! COULCUT = 50.D0 +! CALPHA = SQRTX/COULCUT +!endif +!COULCUT2 = COULCUT*COULCUT +!CALPHA2 = CALPHA*CALPHA + +RELPERM = ONE +KECONST = 14.3996437701414D0*RELPERM +TFACT = 16.0D0/(5.0D0*KECONST) + + +FCOUL = ZERO +COULOMBV = ZERO + +FCOUL = ZERO +COULOMBV = 0.D0 + +TI = TFACT*U(I) +TI2 = TI*TI +TI3 = TI2*TI +TI4 = TI2*TI2 +TI6 = TI4*TI2 + +SSA = TI +SSB = TI3/48.D0 +SSC = 3.D0*TI2/16.D0 +SSD = 11.D0*TI/16.D0 +SSE = 1.D0 + +Ra(1) = RX(I) +Ra(2) = RY(I) +Ra(3) = RZ(I) + +do nnI = 1,nrnnlist(I) + Rb(1) = nnRx(I,nnI) + Rb(2) = nnRy(I,nnI) + Rb(3) = nnRz(I,nnI) + J = nnType(I,nnI) + + Rab = Rb-Ra ! OBS b - a !!! + dR = norm2(Rab) + MAGR = dR + MAGR2 = dR*dR + + if ((dR <= COULCUT).and.(dR > 1e-12)) then + + TJ = TFACT*U(J) + DC = Rab/dR + + ! Not Using Numerical Recipes ERFC + Z = abs(CALPHA*MAGR) + NUMREP_ERFC = erfc(Z) + + CA = NUMREP_ERFC/MAGR + COULOMBV = COULOMBV + DELTAQ(J)*CA + ccnt = ccnt + 1 + !TEST(ccnt) = DELTAQ(J)*CA + CA = CA + TWO*CALPHA*exp( -CALPHA2*MAGR2 )/SQRTPI + FORCE = -KECONST*DELTAQ(I)*DELTAQ(J)*CA/MAGR + EXPTI = exp(-TI*MAGR ) + + if (Element_Type(I).eq.Element_Type(J)) then + COULOMBV = COULOMBV - DELTAQ(J)*EXPTI*(SSB*MAGR2 + SSC*MAGR + SSD + SSE/MAGR) + ccnt = ccnt + 1 + !TEST(ccnt) = - DELTAQ(J)*EXPTI*(SSB*MAGR2 + SSC*MAGR + SSD + SSE/MAGR) + FORCE = FORCE + (KECONST*DELTAQ(I)*DELTAQ(J)*EXPTI)*((SSE/MAGR2 - TWO*SSB*MAGR - SSC) & + + SSA*(SSB*MAGR2 + SSC*MAGR + SSD + SSE/MAGR)) + else + TJ2 = TJ*TJ + TJ3 = TJ2*TJ + TJ4 = TJ2*TJ2 + TJ6 = TJ4*TJ2 + EXPTJ = exp( -TJ*MAGR ) + TI2MTJ2 = TI2 - TJ2 + TJ2MTI2 = -TI2MTJ2 + SA = TI + SB = TJ4*TI/(TWO*TI2MTJ2*TI2MTJ2) + SC = (TJ6 - THREE*TJ4*TI2)/(TI2MTJ2*TI2MTJ2*TI2MTJ2) + SD = TJ + SE = TI4*TJ/(TWO * TJ2MTI2 * TJ2MTI2) + SF = (TI6 - THREE*TI4*TJ2)/(TJ2MTI2*TJ2MTI2*TJ2MTI2) + + COULOMBV = COULOMBV - (DELTAQ(J)*(EXPTI*(SB - (SC/MAGR)) + EXPTJ*(SE - (SF/MAGR)))) + FORCE = FORCE + KECONST*DELTAQ(I)*DELTAQ(J)*((EXPTI*(SA*(SB - (SC/MAGR)) - (SC/MAGR2))) & + + (EXPTJ*(SD*(SE - (SF/MAGR)) - (SF/MAGR2)))) + endif + + FCOUL(1) = FCOUL(1) + DC(1)*FORCE + FCOUL(2) = FCOUL(2) + DC(2)*FORCE + FCOUL(3) = FCOUL(3) + DC(3)*FORCE + endif +enddo +COULOMBV = KECONST*COULOMBV + +end subroutine Ewald_Real_Space diff --git a/LATTEQEQ_prntchrg/src/Ewald_k_Space.F90 b/LATTEQEQ_prntchrg/src/Ewald_k_Space.F90 new file mode 100644 index 00000000000..d938daa5415 --- /dev/null +++ b/LATTEQEQ_prntchrg/src/Ewald_k_Space.F90 @@ -0,0 +1,133 @@ +subroutine Ewald_k_Space(COULOMBV,FCOUL,RX,RY,RZ,LBox,DELTAQ,Nr_atoms,COULACC,TIMERATIO,Max_Nr_Neigh) + +implicit none + +integer, parameter :: PREC = 8 +real(PREC), parameter :: ONE = 1.D0, TWO = 2.D0, ZERO = 0.D0, SIX = 6.D0, THREE = 3.D0, FOUR = 4.D0 +real(PREC), parameter :: FOURTYEIGHT = 48.D0, ELEVEN = 11.D0, SIXTEEN = 16.D0, EIGHT = 8.D0 +real(PREC), parameter :: pi = 3.14159265358979323846264D0 +real(PREC), parameter :: SQRTPI = 1.772453850905516D0 +integer, intent(in) :: Nr_atoms, Max_Nr_Neigh +real(PREC), intent(in) :: COULACC, TIMERATIO +real(PREC) :: KECONST, TFACT, RELPERM +real(PREC), intent(in) :: RX(Nr_atoms), RY(Nr_atoms), RZ(Nr_atoms), LBox(3), DELTAQ(Nr_atoms) +real(PREC) :: COULCUT, COULCUT2 +real(PREC), intent(out) :: COULOMBV(Nr_atoms), FCOUL(3,Nr_atoms) +real(PREC) :: Ra(3), Rb(3), dR, Rab(3) +real(PREC) :: COULVOL, SQRTX, CALPHA, DC(3), MAGR, MAGR2, Z +real(PREC) :: CALPHA2, TI,TI2,TI3,TI4,TI6,SSA,SSB,SSC,SSD,SSE +real(PREC) :: CORRFACT,FOURCALPHA2, FORCE +real(PREC) :: RECIPVECS(3,3),SINLIST(Nr_atoms),COSLIST(Nr_Atoms) +real(PREC) :: K(3),L11,L12,L13,M21,M22,M23,K2,KCUTOFF,KCUTOFF2,PREFACTOR +real(PREC) :: PREVIR, COSSUM,SINSUM,DOT, KEPREF, COSSUM2, SINSUM2 + +integer :: I,J,L,M,N, ccnt, nnI, LMAX,MMAX,NMAX,NMIN,MMIN + +COULVOL = LBox(1)*LBox(2)*LBox(3) +SQRTX = sqrt(-log(COULACC)) + +ccnt = 0 + +!CALPHA = sqrtpi*((TIMERATIO*Nr_atoms/(COULVOL*COULVOL))**(ONE/SIX)) +!COULCUT = SQRTX/CALPHA +!CALPHA2 = CALPHA*CALPHA; +!if (COULCUT.GT.50.D0) then +! COULCUT = 50.D0 +! CALPHA = SQRTX/COULCUT +!endif + +COULCUT = 12.0D0 +CALPHA = SQRTX/COULCUT + +COULCUT2 = COULCUT*COULCUT +KCUTOFF = TWO*CALPHA*SQRTX +KCUTOFF2 = KCUTOFF*KCUTOFF +CALPHA2 = CALPHA*CALPHA +FOURCALPHA2 = FOUR*CALPHA2 + +RECIPVECS = ZERO +RECIPVECS(1,1) = TWO*pi/LBox(1) +RECIPVECS(2,2) = TWO*pi/LBox(2) +RECIPVECS(3,3) = TWO*pi/LBox(3) +LMAX = floor(KCUTOFF / sqrt(RECIPVECS(1,1)*RECIPVECS(1,1))) +MMAX = floor(KCUTOFF / sqrt(RECIPVECS(2,2)*RECIPVECS(2,2))) +NMAX = floor(KCUTOFF / sqrt(RECIPVECS(3,3)*RECIPVECS(3,3))) +!write(*,*) ' Ewald k space Hej 2' + +RELPERM = 1.D0 +KECONST = 14.3996437701414D0*RELPERM + +FCOUL = ZERO +COULOMBV = ZERO +SINLIST = ZERO +COSLIST = ZERO + +do L = 0,LMAX + + if (L.eq.0) then + MMIN = 0 + else + MMIN = -MMAX + endif + + L11 = L*RECIPVECS(1,1) + L12 = L*RECIPVECS(1,2) + L13 = L*RECIPVECS(1,3) + + do M = MMIN,MMAX + + NMIN = -NMAX + if ((L==0).and.(M==0)) then + NMIN = 1 + endif + + M21 = L11 + M*RECIPVECS(2,1) + M22 = L12 + M*RECIPVECS(2,2) + M23 = L13 + M*RECIPVECS(2,3) + + do N = NMIN,NMAX + K(1) = M21 + N*RECIPVECS(3,1) + K(2) = M22 + N*RECIPVECS(3,2) + K(3) = M23 + N*RECIPVECS(3,3) + K2 = K(1)*K(1) + K(2)*K(2) + K(3)*K(3) + if (K2.le.KCUTOFF2) then + PREFACTOR = EIGHT*pi*exp(-K2/(4.D0*CALPHA2))/(COULVOL*K2) + PREVIR = (2.D0/K2) + (2.D0/(4.D0*CALPHA2)); + + COSSUM = 0.D0 + SINSUM = 0.D0 + + ! Doing the sin and cos sums + do I = 1,Nr_atoms + DOT = K(1)*RX(I) + K(2)*RY(I) + K(3)*RZ(I) + ! We re-use these in the next loop... + SINLIST(I) = sin(DOT) + COSLIST(I) = cos(DOT) + COSSUM = COSSUM + DELTAQ(I)*COSLIST(I) + SINSUM = SINSUM + DELTAQ(I)*SINLIST(I) + enddo + COSSUM2 = COSSUM*COSSUM + SINSUM2 = SINSUM*SINSUM + + ! Add up energy and force contributions + + KEPREF = KECONST*PREFACTOR + do I = 1,Nr_atoms + COULOMBV(I) = COULOMBV(I) + KEPREF*(COSLIST(I)*COSSUM + SINLIST(I)*SINSUM) + FORCE = KEPREF*DELTAQ(I)*(SINLIST(I)*COSSUM - COSLIST(I)*SINSUM) + FCOUL(1,I) = FCOUL(1,I) + FORCE*K(1) + FCOUL(2,I) = FCOUL(2,I) + FORCE*K(2) + FCOUL(3,I) = FCOUL(3,I) + FORCE*K(3) + enddo + + KEPREF = KEPREF*(COSSUM2 + SINSUM2) + endif + enddo + enddo +enddo + +! Point self energy +CORRFACT = 2.D0*KECONST*CALPHA/SQRTPI; +COULOMBV = COULOMBV - CORRFACT*DELTAQ; + +end subroutine Ewald_k_Space diff --git a/LATTEQEQ_prntchrg/src/Initiate.F90 b/LATTEQEQ_prntchrg/src/Initiate.F90 new file mode 100644 index 00000000000..4043e5df3ad --- /dev/null +++ b/LATTEQEQ_prntchrg/src/Initiate.F90 @@ -0,0 +1,187 @@ +subroutine Initiate(Coulomb_acc,TIMERATIO,LBox,RX,RY,RZ,Nr_atoms, & + H_INDEX_START,H_INDEX_END,COULCUT,Element_Type,Znuc,Mnuc,NrOrb) + +implicit none + +integer, parameter :: PREC = 8 +real(PREC), parameter :: pi = 3.14159265358979323846264D0, ONE = 1.D0, SIX = 6.D0 +real(PREC), parameter :: sqrtpi = 1.772453850905516D0 +integer, intent(in) :: Nr_atoms +real(PREC), intent(in) :: Coulomb_acc, TIMERATIO, LBox(3) +real(PREC), intent(out) :: RX(Nr_atoms), RY(Nr_atoms), RZ(Nr_atoms) +integer, intent(out) :: H_INDEX_START(Nr_atoms), H_INDEX_END(Nr_atoms) +real(PREC), intent(out) :: Znuc(Nr_atoms), Mnuc(Nr_atoms), COULCUT +integer, intent(out) :: NrOrb(Nr_atoms) +character(10), intent(out) :: Element_Type(Nr_atoms) + +integer :: i, CNT +real(PREC) :: SQRTX, CALPHA, COULVOL + +COULVOL = LBox(1)*LBox(2)*LBox(3) +SQRTX = sqrt(-log(Coulomb_acc)) + +CALPHA = sqrtpi*((TIMERATIO*Nr_atoms/(COULVOL*COULVOL))**(ONE/SIX)) +COULCUT = SQRTX/CALPHA +if (COULCUT.GT.50.0D0) then + COULCUT = 50.D0 +endif + +open(UNIT=22,STATUS="OLD",FILE="COORD.dat") +do i = 1,Nr_atoms + read(22,*) Element_Type(i),RX(i),RY(i),RZ(i) +end do +close(12) + + do I = 1,Nr_atoms + if (RX(I) > LBox(1)) then + RX(I) = RX(I) - LBox(1) + endif + if (RY(I) > LBox(2)) then + RY(I) = RY(I) - LBox(2) + endif + if (RZ(I) > LBox(3)) then + RZ(I) = RZ(I) - LBox(3) + endif + if (RX(I) < 0.D0) then + RX(I) = RX(I) + LBox(1) + endif + if (RY(I) < 0.D0) then + RY(I) = RY(I) + LBox(2) + endif + if (RZ(I) < 0.D0) then + RZ(I) = RZ(I) + LBox(3) + endif +! RX(I) = mod(RX(I)*1000000000.D0,1000000000.D0*LBox(1))/1000000000.D0 +! RY(I) = mod(RY(I)*1000000000.D0,1000000000.D0*LBox(2))/1000000000.D0 +! RZ(I) = mod(RZ(I)*1000000000.D0,1000000000.D0*LBox(3))/1000000000.D0 + enddo + +CNT = 1 +do i = 1,Nr_atoms + if (Element_Type(i).eq.'H') then + H_INDEX_START(i) = CNT + NrOrb(i) = 1 ! a single s orbital + CNT = CNT+1 + H_INDEX_END(i) = CNT-1 + Znuc(i) = 1.D0 ! For hydrogen + Mnuc(i) = 1.0079D0 + else + H_INDEX_START(i) = CNT; + NrOrb(i) = 4.D0 ! one 1 + three p orbitals + CNT = CNT+4 + H_INDEX_END(i) = CNT-1 + if (Element_Type(i).eq.'O') then + Znuc(i) = 6.D0 ! For oxygen + Mnuc(i) = 15.9994D0 + endif + if (Element_Type(i).eq.'C') then + Znuc(i) = 4.D0 ! For oxygen + Mnuc(i) = 12.01D0 + endif + if (Element_Type(i).eq.'N') then + Znuc(i) = 5.D0 ! For oxygen + Mnuc(i) = 14.0067D0 + endif + if (Element_Type(i).eq.'U') then + Znuc(i) = 92.D0 ! For Uranium + Mnuc(i) = 238.0D0 + endif + endif +enddo + +end subroutine Initiate + + +! get RX, RY, YZ form lammps + +subroutine Initiate_lmp(Coulomb_acc,TIMERATIO,LBox,RX,RY,RZ,Nr_atoms, & + H_INDEX_START,H_INDEX_END,COULCUT,Element_Type,Znuc,Mnuc,NrOrb) + +implicit none + +integer, parameter :: PREC = 8 +real(PREC), parameter :: pi = 3.14159265358979323846264D0, ONE = 1.D0, SIX = 6.D0 +real(PREC), parameter :: sqrtpi = 1.772453850905516D0 +integer, intent(in) :: Nr_atoms +real(PREC), intent(in) :: Coulomb_acc, TIMERATIO, LBox(3) +real(PREC), intent(out) :: RX(Nr_atoms), RY(Nr_atoms), RZ(Nr_atoms) +integer, intent(out) :: H_INDEX_START(Nr_atoms), H_INDEX_END(Nr_atoms) +real(PREC), intent(out) :: Znuc(Nr_atoms), Mnuc(Nr_atoms), COULCUT +integer, intent(out) :: NrOrb(Nr_atoms) +character(10), intent(in) :: Element_Type(Nr_atoms) + +integer :: i, CNT +real(PREC) :: SQRTX, CALPHA, COULVOL + +COULVOL = LBox(1)*LBox(2)*LBox(3) +SQRTX = sqrt(-log(Coulomb_acc)) + + +CALPHA = sqrtpi*((TIMERATIO*Nr_atoms/(COULVOL*COULVOL))**(ONE/SIX)) +COULCUT = SQRTX/CALPHA +if (COULCUT.GT.50.0D0) then + COULCUT = 50.D0 +endif + + do I = 1,Nr_atoms + RZ(I) = RZ(I) + .2D0 + if (RX(I) > LBox(1)) then + RX(I) = RX(I) - LBox(1) + endif + if (RY(I) > LBox(2)) then + RY(I) = RY(I) - LBox(2) + endif + if (RZ(I) > LBox(3)) then + RZ(I) = RZ(I) - LBox(3) + endif + if (RX(I) < 0.D0) then + RX(I) = RX(I) + LBox(1) + endif + if (RY(I) < 0.D0) then + RY(I) = RY(I) + LBox(2) + endif + if (RZ(I) < 0.D0) then + RZ(I) = RZ(I) + LBox(3) + endif +! RX(I) = mod(RX(I)*1000000000.D0,1000000000.D0*LBox(1))/1000000000.D0 +! RY(I) = mod(RY(I)*1000000000.D0,1000000000.D0*LBox(2))/1000000000.D0 +! RZ(I) = mod(RZ(I)*1000000000.D0,1000000000.D0*LBox(3))/1000000000.D0 + enddo + +CNT = 1 +do i = 1,Nr_atoms + !write(6,*) 'element type=', Element_type(i) + + if (Element_Type(i).eq.'H') then + H_INDEX_START(i) = CNT + NrOrb(i) = 1 ! a single s orbital + CNT = CNT+1 + H_INDEX_END(i) = CNT-1 + Znuc(i) = 1.D0 ! For hydrogen + Mnuc(i) = 1.0079D0 + else + H_INDEX_START(i) = CNT; + NrOrb(i) = 4.D0 ! one 1 + three p orbitals + CNT = CNT+4 + H_INDEX_END(i) = CNT-1 + if (Element_Type(i).eq.'O') then + Znuc(i) = 6.D0 ! For oxygen + Mnuc(i) = 15.9994D0 + endif + if (Element_Type(i).eq.'C') then + Znuc(i) = 4.D0 ! For oxygen + Mnuc(i) = 12.01D0 + endif + if (Element_Type(i).eq.'N') then + Znuc(i) = 5.D0 ! For oxygen + Mnuc(i) = 14.0067D0 + endif + if (Element_Type(i).eq.'U') then + Znuc(i) = 92.D0 ! For Uranium + Mnuc(i) = 238.0D0 + endif + endif +enddo + + +end subroutine Initiate_lmp diff --git a/LATTEQEQ_prntchrg/src/Invert.F90 b/LATTEQEQ_prntchrg/src/Invert.F90 new file mode 100644 index 00000000000..81ac5e6ddb3 --- /dev/null +++ b/LATTEQEQ_prntchrg/src/Invert.F90 @@ -0,0 +1,24 @@ +subroutine Invert(A,AI,N) + +implicit none +integer, parameter :: PREC = 8 +integer, intent(in) :: N +real(PREC), intent(in) :: A(N,N) +real(PREC), intent(out) :: AI(N,N) +real(PREC) :: WORK(N+N*N), C(N,N) +integer :: LDA, LWORK, M, INFO, IPIV(N) +integer :: I,J,K + +external DGETRF +external DGETRI + +AI = A +LDA = N +M = N +LWORK = N+N*N + +call DGETRF(M, N, AI, LDA, IPIV, INFO) +call DGETRI(N, AI, N, IPIV, WORK, LWORK, INFO) + +end subroutine Invert + diff --git a/LATTEQEQ_prntchrg/src/KK0Res.F90 b/LATTEQEQ_prntchrg/src/KK0Res.F90 new file mode 100644 index 00000000000..25c3b47dc3b --- /dev/null +++ b/LATTEQEQ_prntchrg/src/KK0Res.F90 @@ -0,0 +1,96 @@ +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!! CACULATES THE PRECONDITIONED MULTI-RANK APPROXIMATION OF KERNEL ACTING ON THE RESIDUAL !! +!! THEORY GIVEN IN Niklasson, JCP 152, 104103 (2020) [*] !! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +subroutine KK0Res(KRes,KK0,Res,FelTol,L,H0,mu0,T,RX,RY,RZ,LBox,Hubbard_U,Element_Type,Nr_atoms,MaxIt,eps,nr_mom,& + HDIM,Max_Nr_Neigh,Coulomb_acc,TIMERATIO,nnRx,nnRy,nnRz,nrnnlist,nnType,H_INDEX_START,H_INDEX_END, & + H,S,Z,Nocc,Znuc,QQ,ee,Fe_vec) + +!! Res = q[n] - n +!! KK0 is preconditioner +!! KRes rank-L approximation of (K0*J)^(-1)*K0*(q[n]-n) with (K0*J)^(-1) as in Eq. (41) in Ref. [*] +!! QQ, ee Eigenvectors and eigen values of H0 +!! Fe_vec Fermi occupation factors + +implicit none +integer, parameter :: PREC = 8 +integer, intent(in) :: Nr_atoms, HDIM, Nocc,Max_Nr_Neigh +real(PREC), parameter :: ONE = 1.D0, TWO = 2.D0, ZERO = 0.D0 +real(PREC), parameter :: kB = 8.61739d-5 ! eV/K, kB = 6.33366256e-6 Ry/K, kB = 3.166811429e-6 Ha/K +real(PREC), intent(in) :: Coulomb_acc, TIMERATIO, FelTol +real(PREC), intent(in) :: RX(Nr_atoms), RY(Nr_atoms), RZ(Nr_atoms), LBox(3) +real(PREC), intent(in) :: KK0(Nr_atoms,Nr_atoms), Res(Nr_atoms) +integer, intent(in) :: H_INDEX_START(Nr_atoms), H_INDEX_END(Nr_atoms) +real(PREC), intent(in) :: Znuc(Nr_atoms), Hubbard_U(Nr_atoms) +real(PREC), intent(in) :: H(HDIM,HDIM), S(HDIM,HDIM), Z(HDIM,HDIM), H0(HDIM,HDIM) +real(PREC) :: H1(HDIM,HDIM), HX(HDIM,HDIM), K0Res(Nr_atoms) +real(PREC) :: D0(HDIM,HDIM) +real(PREC) :: X(HDIM,HDIM) +real(PREC), intent(in) :: T, eps +real(PREC), intent(inout) :: mu0 +integer, intent(in) :: nr_mom, MaxIt +character(10), intent(in) :: Element_Type(Nr_atoms) +integer, intent(in) :: nrnnlist(Nr_atoms), nnType(Nr_atoms,Max_Nr_Neigh) +real(PREC), intent(in) :: nnRx(Nr_atoms,Max_Nr_Neigh) +real(PREC), intent(in) :: nnRy(Nr_atoms,Max_Nr_Neigh), nnRz(Nr_atoms,Max_Nr_Neigh) +real(PREC) :: Coulomb_Pot_Real(Nr_atoms), Coulomb_Pot(Nr_atoms) +real(PREC) :: Coulomb_Pot_Real_I, Coulomb_Pot_k(Nr_atoms),dq_dv(Nr_atoms) +real(PREC) :: Coulomb_Pot_Real_dq_v(Nr_atoms), Coulomb_Pot_dq_v(Nr_atoms) +real(PREC) :: Coulomb_Force_Real_I(3),Coulomb_Force_k(3,Nr_atoms) +real(PREC) :: D_dq_v(HDIM,HDIM), H_dq_v(HDIM,HDIM), dq_v(Nr_atoms), ZQ(HDIM,HDIM) +real(PREC), intent(out) :: KRes(Nr_atoms) +real(PREC), intent(in) :: QQ(HDIM,HDIM), ee(HDIM), Fe_vec(HDIM) +integer :: I,J,K +integer, intent(out) :: L !! Number of rank updates used to reach below threshold +real(PREC) :: Fel,mu1 +real(PREC) :: vi(Nr_atoms,Nr_atoms), v(Nr_atoms), q_tmp(Nr_atoms) +real(PREC) :: fi(Nr_atoms,Nr_atoms) +real(PREC) :: dr(Nr_Atoms), proj_tmp, IdentRes(Nr_atoms) +real(PREC), allocatable :: O(:,:),M(:,:) + + K0Res = MATMUL(KK0,Res) !! EXTRA STEP FOR PRECONDITIONING + dr = K0Res !! Preconditioned residual + I = 0 !! Count number of rank updates + Fel = 1.D0 + do while (Fel > FelTol) !! Fel = "Error" in Swedish, Could potentially also use a highest number of allowed rank updates + I = I + 1 + + vi(:,I) = dr/norm2(dr) + do J = 1,I-1 + vi(:,I) = vi(:,I) - dot_product(vi(:,I),vi(:,J))*vi(:,J) !! Orthogonalized v_i as in Eq. (42) Ref. [*] + enddo + vi(:,I) = vi(:,I)/norm2(vi(:,I)) + v(:) = vi(:,I) ! v_i + + !! Calculated dq_dv, which is the response in q(n) from change in directional input charge n = v + call V_Kernel_Fermi_No_Diag(D0,dq_dv,v,H0,mu0,mu1,T,RX,RY,RZ,LBox,Hubbard_U,Element_Type,Nr_atoms, & + MaxIt,eps,nr_mom,HDIM,Max_Nr_Neigh,Coulomb_acc,TIMERATIO,nnRx,nnRy,nnRz,nrnnlist,nnType, & + H_INDEX_START,H_INDEX_END,H,S,Z,Nocc,Znuc,QQ,ee,Fe_vec) + + dr = dq_dv - v !! dr = df/dlambda, last row in Eq. (42) Ref[*] + dr = MATMUL(KK0,dr) !! dr = K0*(df/dlambda), last row in Eq. (42) Ref[*] + fi(:,I) = dr ! fv_i + + L = I + allocate(O(L,L), M(L,L)) + do K = 1,L + do J = 1,L + O(K,J) = dot_product(fi(:,K),fi(:,J)) ! O_KJ = < fv_i(K) | fv_i(J) > see below Eq. (31) + enddo + enddo + call Invert(O,M,L) ! M = O^(-1) + IdentRes = 0.D0*K0Res + KRes = 0.D0 + do K = 1,L + do J = 1,L + proj_tmp = M(K,J)*dot_product(fi(:,J),K0Res) + IdentRes = IdentRes + proj_tmp*fi(:,K) + KRes = KRes + proj_tmp*vi(:,K) !! KRes becomes the rank-L approximate of (K0*J)^(-1)*K0*(q[n]-n) + enddo + enddo + Fel = norm2(IdentRes-K0Res)/norm2(IdentRes) !! RELATIVE RESIDUAL ERROR ESTIMATE Eq. (48) Ref. [*] + write(*,*) '# I, L, Fel = ',I,L,Fel, ' Norm(IdRes) = ', norm2(IdentRes) !! Fel goes down with L + deallocate(O, M) + enddo + +end subroutine KK0Res diff --git a/LATTEQEQ_prntchrg/src/Makefile b/LATTEQEQ_prntchrg/src/Makefile new file mode 100644 index 00000000000..615b342605c --- /dev/null +++ b/LATTEQEQ_prntchrg/src/Makefile @@ -0,0 +1,170 @@ +# +# This is the main makefile for the serial version of LATTE +# +.SUFFIXES: .fortran90 .F90 + +include ../makefile.CHOICES + +FCID = $(shell echo $(FC) | head -c 3) + +ifeq ($(PROGRESS),) + PROGRESS=OFF +endif + +ifeq ($(MDI),) + MDI=OFF +endif + +ifeq ($(SHARED), ON) + FFLAGS += -fpic +endif + +PPFLAGS = -DXSYEVD -DXHEEVD -D$(PRECISION)PREC -DGPU$(GPUOPT) -DDBCSR_$(DBCSR_OPT) -DMPI_$(MPIOPT) +PPFLAGS += -DPROGRESS$(PROGRESS) -DFCID$(FCID) -DMDI$(MDI) + +# Flags for linking GPU libraries +#GPU_LINKFLAG = -I../MATRIX -lstdc++ $(GPU_LINK_LIB) +GPU_LIB = -L../MATRIX -lmatrix_cuda.$(PRECISION) $(GPU_CUDA_LIB) + +ifeq ($(MDI), ON) + LIB += -L$(MDI_PATH)/ -lmdi + FFLAGS += -I$(MDI_PATH)/ + mainSource = latte_mdi.F90 +else + mainSource = latte.F90 +endif + +MYMODULES = myprecision.F90 constants_mod.F90 setuparray.F90 coulombarray.F90 nonoarrayprogress.F90\ +diagarray.F90 fermicommon.F90 mdarray.F90 neblistarray.F90 dmarray.F90 \ +nonoarray.F90 ppotarray.F90 purearray.F90 relaxcommon.F90 restartarray.F90 \ +sparsearray.F90 spinarray.F90 univarray.F90 virialarray.F90 xboarray.F90 \ +kspacearray.F90 timer_mod.F90 subgraph.F90 matrixio.F90 sparsemath.F90 \ +sparsesp2.F90 subgraphsp2.F90 homolumo.F90 openfiles_mod.F90 kernelparser_mod.F90 \ +latteparser_latte_mod.F90 sp2progress.F90 genXprogress.F90 mixer_mod.F90 \ +bodirectprogress.F90 constraints_mod.F90 latte_lib.F90 wignerarray.F90 + +DBCSRMODS = dbcsr_var_mod.F90 init_dbcsr.F90 shutdown_dbcsr.F90 + +MYSUBS = allocatediag.F90 allocatenono.F90 allocatepure.F90 bodirect.F90 \ +deallocatediag.F90 deallocatepure.F90 deorthomyrho.F90 deallocatenono.F90 \ +allocatedm.F90 deallocatedm.F90 initiatedm.F90 adddftbu.F90 xbodm.F90 \ +hubbardforce.F90 hubbardforce_prg.F90 Invert.F90 \ +diagmyh.F90 diagmyhprogress.F90 entropy.F90 fermiexpans.F90 genX.F90 $(mainSource) orthomyH.F90 \ + orthomyrho.F90 pulay.F90 solvematcg.F90 solvematlapack.F90 \ +sp2T.F90 pulay_spprogress.F90 \ +sp2fermi.F90 sp2fermi_init.F90 sp2pure.F90 sp2pure_sparse.F90 kdiagmyh.F90 \ + kbodirect.F90 sp2gap.F90 sp2gap_setup.F90 readrestart.F90 initrng.F90 \ +parawrite.F90 parafileopen.F90 wrtcfgs.F90 wrtrestart.F90 pbc.F90 \ +addqdep.F90 allocatecoulomb.F90 allocatenebarrays.F90 allocatexbo.F90 \ +atomcharge.F90 avepress.F90 avetemp.F90 bldnewH.F90 bldspinH.F90 \ +conjgradient.F90 coulomb_ewald.F90 coulomb_oldskool.F90 coulomb_rspace.F90 \ +coultailcoef.F90 deallocateall.F90 deallocatecoulomb.F90 \ +deallocatenebarrays.F90 deallocatexbo.F90 \ +fermiallocate.F90 fermideallocate.F90 \ + gershgorin.F90 getbndfil.F90 \ +getcoule.F90 getdensity.F90 getdeltaq.F90 getdeltaspin.F90 gethdim.F90 \ +getke.F90 getmaxf.F90 getmdf.F90 getpressure.F90 getrho.F90 getspinE.F90 \ + ifrestart.F90 initcoulomb.F90 initialv.F90 initshockcomp.F90 msrelax.F90 \ +neblists.F90 noelec.F90 norms.F90 nptrescale.F90 nvtrescale.F90 \ +pairpot.F90 panic.F90 plot_ppot.F90 plot_univ.F90 printsparse.F90 \ + propchempot_xbo.F90 propspins_xbo.F90 qconsistency.F90 readcontrols.F90 \ +readcr.F90 readmdcontroller.F90 readppot.F90 readtb.F90 resetprodhd.F90 \ +rhozero.F90 shockcomp.F90 spinrhodirect.F90 spinrhodirectprogress.F90 stdescent.F90 \ +adddftbu_progress.F90 \ +summary.F90 tbmd.F90 toteng.F90 univscaling.F90 univscaling_function.F90 univtailcoef.F90 \ +vdwtailcoef.F90 velverlet.F90 xbo.F90 am.F90 bm.F90 \ + wignerd.F90 dfdx.F90 \ + gradH.F90 kbldnewh.F90 kgetrho.F90 kgradH.F90 \ + dunivscaling.F90 kgetdos.F90 \ +qneutral.F90 shiftH.F90 getmatindlist.F90 nvtlangevin.F90 nvtandersen.F90 \ +nvtNH.F90 sp2pure_sparse_parallel.F90 sp2pure_sparse_parallel_simple.F90 \ +sp2pure_subgraph_parallel.F90 gaussrn.F90 nnz.F90 allocatesubgraph.F90 \ +deallocatesubgraph.F90 dosfit.F90 mofit.F90 getrespf.F90 gendiag.F90 \ +mofit_plato.F90 pairpot_noneb.F90 \ +readppottab.F90 pairpottab.F90 hugrescale.F90 avesforhug.F90 getdipole.F90 \ +fittingoutput.F90 tabtest.F90 kgenX.F90 korthomyH.F90 kdeorthomyrho.F90 \ + getforce.F90 masses2symbols.F90 setuptbmd.F90 \ +wrtrestartlib.F90 deorthomyrhoprogress.F90 orthomyHprogress.F90 readrestartlib.F90 \ +readppotspline.F90 pairpotspline.F90 errors.F90 initcoulombklist.F90 \ + dosfittab.F90 \ +readppotD.F90 pairpot_plusD.F90 tbfit.F90 fire.F90 angfactor.F90 \ +build_integral_map.F90 tb_forces.F90 dfdx_HS.F90 genorbitallist.F90 tb_forcesprogress.F90\ +ktb_forces.F90 genHonsite.F90 gencutofflist.F90 getcorrs.F90 \ +Canon_DM_PRT.F90 can_resp.F90 getdeltaq_resp.F90 getdeltaspin_resp.F90 bldnewHS_sp.F90 + +# dependencies +#DEP_FILE = makefile.dep +#include $(DEP_FILE) + +XMYMODULES = $(MYMODULES:.F90=.o) +XDBCSRMODS = $(DBCSRMODS:.F90=.o) +XMYSUBS = $(MYSUBS:.F90=.o) + +ifeq ($(DBCSR_OPT), ON) + +latte: $(XMYMODULES) $(XDBCSRMODS) $(XMYSUBS) + $(FCL) -o ../LATTE_DBCSR_$(PRECISION) $(LINKFLAG) $(XMYMODULES) $(XDBCSRMODS) $(XMYSUBS) $(DBCSR_LIB) $(LIB) $(DBCSR_MOD) + +else +ifeq ($(GPUOPT), ON) + +latte: $(XMYMODULES) $(XMYSUBS) + $(FCL) -o ../LATTEGPU_$(PRECISION) $(GPU_LINKFLAG) $(XMYMODULES) $(XMYSUBS) $(LIB) $(GPU_LIB) + +else +ifeq ($(MPIOPT), ON) + +latte: $(XMYMODULES) $(XMYSUBS) + $(FCL) -o ../LATTE_MPI_$(PRECISION) $(LINKFLAG) $(XMYMODULES) $(XMYSUBS) $(LIB) + +else +latte: $(XMYMODULES) $(XMYSUBS) + $(FCL) -o ../LATTE_$(PRECISION) $(LINKFLAG) $(XMYMODULES) $(XMYSUBS) $(LIB) + +endif +endif +endif + +ifeq ($(MAKELIB), ON) +ifeq ($(GPUOPT), ON) + $(AR) ../liblatte.a latte_lib.o $(XMYMODULES) $(XMYSUBS) + #$(AR) ../liblattetools.a latte_lib_tools.o $(XMYMODULES) $(XMYSUBS) + $(RANLIB) ../liblatte.a + #$(RANLIB) ../liblattetools.a + $(FC) $(FFLAGS) -c latte_c_bind.F90 $(GPU_LINKFLAG) $(GPU_LIB) +else + $(AR) ../liblatte.a latte_lib.o $(XMYMODULES) $(XMYSUBS) + #$(AR) ../liblattetools.a latte_lib_tools.o $(XMYMODULES) $(XMYSUBS) + $(RANLIB) ../liblatte.a + #$(RANLIB) ../liblattetools.a + $(FC) $(FFLAGS) -c latte_c_bind.F90 +endif +endif + +ifeq ($(MDI), ON) +ifeq ($(SHARED), ON) + (echo "Building shared lib") + $(FC) $(FFLAGS) $(PPFLAGS) -shared -fpic -o ../liblatte_mdi.so $(XMYMODULES) $(XMYSUBS) $(LIB) +endif +endif + +ifeq ($(DBCSR_OPT), ON) + +$(XMYMODULES): $(MYMODULES) + $(FC) $(FFLAGS) $(PPFLAGS) -c $(MYMODULES) $(DBCSR_MOD) + +$(XDBCSRMODS): $(DBCSRMODS) + $(FC) $(FFLAGS) $(PPFLAGS) -c $(DBCSRMODS) $(DBCSR_MOD) + +else + +$(XMYMODULES): $(MYMODULES) + $(FC) $(FFLAGS) $(PPFLAGS) -c $(MYMODULES) + +endif + +$(XMYSUBS): $(MYSUBS) + $(FC) $(FFLAGS) $(PPFLAGS) -c $(MYSUBS) + +clean: + rm *.o *.mod *.a diff --git a/LATTEQEQ_prntchrg/src/bm.F90 b/LATTEQEQ_prntchrg/src/bm.F90 new file mode 100644 index 00000000000..ed8ad1d6bd0 --- /dev/null +++ b/LATTEQEQ_prntchrg/src/bm.F90 @@ -0,0 +1,46 @@ +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +FUNCTION BM(M, ALPHA) + + ! Build Bm function defined in eqn. (6) of PRB 72 165107 + + USE WIGNERARRAY + USE MYPRECISION + + IMPLICIT NONE + + REAL(LATTEPREC) :: BM, ALPHA + INTEGER :: M + + ! Removed the Heaviside step function: MJC 1/10/13 + + IF (M .EQ. 0) THEN + BM = ZERO + ELSE IF (M .GT. 0) THEN + BM = -REAL(MINUSONEPOW(M))*SIN(ABS(M) * ALPHA) + ELSE IF (M .LT. 0) THEN + BM = REAL(MINUSONEPOW(M)) * COS(ABS(M) * ALPHA) + ENDIF + + RETURN + +END FUNCTION BM diff --git a/LATTEQEQ_prntchrg/src/kernelparser_mod.F90 b/LATTEQEQ_prntchrg/src/kernelparser_mod.F90 new file mode 100644 index 00000000000..5a978055a2c --- /dev/null +++ b/LATTEQEQ_prntchrg/src/kernelparser_mod.F90 @@ -0,0 +1,416 @@ +!> Some general parsing functions. +!! \ingroup PROGRESS +!! +!! \author C. F. A. Negre +!! (cnegre@lanl.gov) +!! +MODULE KERNELPARSER_MOD + + USE OPENFILES_MOD + use qeq_parameters, ONLY: VERBOSE + ! USE PARALLEL_MOD + + IMPLICIT NONE + + PRIVATE + + INTEGER, PARAMETER :: dp = KIND(1.0d0) + + PUBLIC :: PARSING_KERNEL + +CONTAINS + + !> The general parsing function. + !! It is used to vectorize a set of "keywords" "value" pairs + !! as included in a general input file. + !! \note This parsing strategy can only parse a file of + !! 500 lines by 500 words. + !! \warning If the length of variable vect is changed, this could produce a + !! segmentation fault. + !! + SUBROUTINE PARSING_KERNEL(KEYVECTOR_CHAR,VALVECTOR_CHAR& + ,KEYVECTOR_INT,VALVECTOR_INT,KEYVECTOR_RE,VALVECTOR_RE,& + KEYVECTOR_LOG,VALVECTOR_LOG,FILENAME,STARTSTOP) + IMPLICIT NONE + CHARACTER(1), ALLOCATABLE :: tempc(:) + CHARACTER(100), ALLOCATABLE :: vect(:,:) + CHARACTER(50) :: keyvector_char(:), keyvector_int(:), keyvector_log(:), keyvector_re(:) + CHARACTER(100) :: valvector_char(:) + CHARACTER(LEN=*) :: FILENAME + CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: STARTSTOP(2) + CHARACTER(LEN=100) :: TEMPCFLEX + INTEGER :: i, io_control, ios, j + INTEGER :: k, l, lenc, nkey_char + INTEGER :: nkey_int, nkey_log, nkey_re, readmaxi + INTEGER :: readmaxj, readmini, valvector_int(:) + INTEGER :: startatj, totalwords + LOGICAL :: start, stopl, valid, valvector_log(:), stopparsing, defaultnone + LOGICAL, ALLOCATABLE :: checkmissing_char(:), checkmissing_int(:), checkmissing_log(:), checkmissing_re(:) + REAL(dp) :: valvector_re(:) + + READMAXI = 5 ; READMAXJ = 1000 + ALLOCATE(VECT(READMAXI,READMAXJ)) + NKEY_CHAR = SIZE(KEYVECTOR_CHAR,DIM=1) + NKEY_RE = SIZE(KEYVECTOR_RE,DIM=1) + NKEY_INT = SIZE(KEYVECTOR_INT,DIM=1) + NKEY_LOG = SIZE(KEYVECTOR_LOG,DIM=1) + + CALL OPEN_FILE_TO_READ(IO_CONTROL,FILENAME) + + ALLOCATE(CHECKMISSING_CHAR(NKEY_CHAR),CHECKMISSING_RE(NKEY_RE), & + CHECKMISSING_INT(NKEY_INT), CHECKMISSING_LOG(NKEY_LOG)) + + !Initialize the checkmissing flags and the vect arrays + CHECKMISSING_CHAR = .FALSE. + CHECKMISSING_RE = .FALSE. + CHECKMISSING_INT = .FALSE. + CHECKMISSING_LOG = .FALSE. + STOPPARSING = .FALSE. + DEFAULTNONE = .FALSE. + VECT = ' ' + + DO I=1,READMAXI !Here we read all the input into vect + READ(IO_CONTROL,*,IOSTAT=IOS)(VECT(I,J),J=1,READMAXJ) + END DO + + CLOSE(IO_CONTROL) + + !Look up for floating hashes (#) + TOTALWORDS = 0 + DO I=1,READMAXI + DO K=1,READMAXJ + IF(ADJUSTL(TRIM(VECT(I,K))).NE."")TOTALWORDS = TOTALWORDS + 1 + IF(ADJUSTL(TRIM(VECT(I,K))).EQ."#")THEN + WRITE(*,*)" " + WRITE(*,*)"ERROR in the the input file ..." + WRITE(*,*)" " + WRITE(*,*)"In the LATTE parsing routine everything is a comment by default unless theres an = sign" + WRITE(*,*)"next to a word, in which case, it will be recognized as a keyword." + WRITE(*,*)"This parser does not accept floating hashes (#). This is done in order to make sure" + WRITE(*,*)"that a specific keyword is commented" + WRITE(*,*)" " + WRITE(*,*)"If you have a commented keyword make sure there is a # symbol right next to it" + WRITE(*,*)" " + WRITE(*,*)" The following commented keyword is correct: " + WRITE(*,*)" #KeyWord= 1 " + WRITE(*,*)" " + WRITE(*,*)" The following commented keyword is NOT correct: " + WRITE(*,*)" # KeyWord= 1 " + WRITE(*,*)" " + STOP + ENDIF + IF(ADJUSTL(TRIM(VECT(I,K))).EQ."STOP{}")STOPPARSING = .TRUE. + IF(ADJUSTL(TRIM(VECT(I,K))).EQ."DEFAULTNONE")DEFAULTNONE = .TRUE. + ENDDO + ENDDO + + IF(TOTALWORDS > READMAXI*READMAXJ - 100) THEN + WRITE(*,*)""; WRITE(*,*)"Stopping ... Maximum allowed (keys + values + comments) words close to the limit " + WRITE(*,*)"Increase the readmaxj variable in the parsing_kernel subroutine or reduce the comments in the input" + STOP + ENDIF + + !Look up for boundaries + READMINI=1 + START=.FALSE. + IF(PRESENT(STARTSTOP))THEN + DO I=1,READMAXI + DO K=1,READMAXJ + IF(TRIM(VECT(I,K)).EQ.TRIM(STARTSTOP(1)))THEN + READMINI=I + STARTATJ=K + START=.TRUE. + ENDIF + IF(START.AND.TRIM(VECT(I,K)).EQ.TRIM(STARTSTOP(2)))THEN + READMAXI=I + ENDIF + ENDDO + ENDDO + ENDIF + + ! Look for invalid characters if startstop is present + IF(START)THEN + START=.FALSE. + STOPL=.FALSE. + DO I=READMINI,READMAXI + DO K=1,READMAXJ + IF(TRIM(VECT(I,K)).EQ.TRIM(STARTSTOP(1)))START=.TRUE. + VALID = .FALSE. + IF(START)THEN + IF(VECT(I,K).NE.' ')THEN + DO J=1,NKEY_CHAR + IF(TRIM(VECT(I,K)).EQ.TRIM(KEYVECTOR_CHAR(J)))THEN + VALID = .TRUE. + ENDIF + ENDDO + DO J=1,NKEY_INT + IF(TRIM(VECT(I,K)).EQ.TRIM(KEYVECTOR_INT(J)))THEN + VALID = .TRUE. + ENDIF + ENDDO + DO J=1,NKEY_RE + IF(TRIM(VECT(I,K)).EQ.TRIM(KEYVECTOR_RE(J)))THEN + VALID = .TRUE. + ENDIF + ENDDO + DO J=1,NKEY_LOG + IF(TRIM(VECT(I,K)).EQ.TRIM(KEYVECTOR_LOG(J)))THEN + VALID = .TRUE. + ENDIF + ENDDO + IF(TRIM(VECT(I,K)).EQ.TRIM(STARTSTOP(2)))THEN + STOPL=.TRUE. + ENDIF + IF(.NOT.VALID.AND..NOT.STOPL)CALL CHECK_VALID(VECT(I,K)) + ENDIF + ENDIF + ENDDO + ENDDO + ENDIF + + STOPL = .FALSE. + DO I=READMINI,READMAXI !We search for the character keys + IF(STOPL)EXIT + DO K=1,READMAXJ + IF(STOPL)EXIT + IF(VECT(I,K).NE.' ')THEN + IF(START)THEN !If we have a start key: + IF(READMAXJ*(I-1)+K .GE.READMAXJ*(READMINI-1)+STARTATJ) THEN !If the position is beyond the start key: + IF(TRIM(VECT(I,K)).NE.'}')THEN !If we don't have a stop key: + DO J=1,NKEY_CHAR + IF(ADJUSTL(TRIM(VECT(I,K))).EQ.ADJUSTL(TRIM(KEYVECTOR_CHAR(J))))THEN + VALVECTOR_CHAR(J)=ADJUSTL(TRIM(VECT(I,K+1))) + CHECKMISSING_CHAR(J) = .TRUE. + ENDIF + END DO + ELSE + STOPL = .TRUE. + ENDIF + ENDIF + ELSE !If we don't have a start key: + DO J=1,NKEY_CHAR + IF(TRIM(VECT(I,K)).EQ.TRIM(KEYVECTOR_CHAR(J)))THEN + VALVECTOR_CHAR(J)=TRIM(VECT(I,K+1)) + CHECKMISSING_CHAR(J) = .TRUE. + ENDIF + END DO + ENDIF + ELSE + EXIT + ENDIF + ENDDO + ENDDO + + STOPL = .FALSE. + DO I=READMINI,READMAXI !We search for the integer keys + IF(STOPL)EXIT + DO K=1,READMAXJ + IF(STOPL)EXIT + IF(VECT(I,K).NE.' ')THEN + IF(START)THEN + IF(READMAXJ*(I-1)+K .GE.READMAXJ*(READMINI-1)+STARTATJ) THEN + IF(ADJUSTL(TRIM(VECT(I,K))).NE.'}')THEN + DO J=1,NKEY_INT + IF(TRIM(VECT(I,K)).EQ.TRIM(KEYVECTOR_INT(J)))THEN + READ(VECT(I,K+1),*)VALVECTOR_INT(J) + CHECKMISSING_INT(J) = .TRUE. + ENDIF + ENDDO + ELSE + STOPL = .TRUE. + ENDIF + ENDIF + ELSE + DO J=1,NKEY_INT + IF(TRIM(VECT(I,K)).EQ.TRIM(KEYVECTOR_INT(J)))THEN + READ(VECT(I,K+1),*)VALVECTOR_INT(J) + CHECKMISSING_INT(J) = .TRUE. + ENDIF + ENDDO + ENDIF + ELSE + EXIT + ENDIF + ENDDO + ENDDO + + STOPL = .FALSE. + DO I=READMINI,READMAXI !We search for the real keys + IF(STOPL)EXIT + DO K=1,READMAXJ + IF(STOPL)EXIT + IF(VECT(I,K).NE.' ')THEN + IF(START)THEN + IF(READMAXJ*(I-1)+K .GE.READMAXJ*(READMINI-1)+STARTATJ) THEN + IF(TRIM(VECT(I,K)).NE.'}')THEN + DO J=1,NKEY_RE + IF(TRIM(VECT(I,K)).EQ.TRIM(KEYVECTOR_RE(J)))THEN + READ(VECT(I,K+1),*)VALVECTOR_RE(J) + CHECKMISSING_RE(J) = .TRUE. + ENDIF + ENDDO + ELSE + STOPL = .TRUE. + ENDIF + ENDIF + ELSE + DO J=1,NKEY_RE + IF(TRIM(VECT(I,K)).EQ.TRIM(KEYVECTOR_RE(J)))THEN + READ(VECT(I,K+1),*)VALVECTOR_RE(J) + CHECKMISSING_RE(J) = .TRUE. + ENDIF + ENDDO + ENDIF + ELSE + EXIT + ENDIF + ENDDO + ENDDO + + STOPL = .FALSE. + DO I=1,READMAXI !We search for the logical keys + IF(STOPL)EXIT + DO K=1,READMAXJ + IF(STOPL)EXIT + IF(VECT(I,K).NE.' ')THEN + IF(START)THEN + IF(READMAXJ*(I-1)+K .GE.READMAXJ*(READMINI-1)+STARTATJ) THEN + IF(TRIM(VECT(I,K)).NE.'}')THEN + DO J=1,NKEY_LOG + IF(TRIM(VECT(I,K)).EQ.TRIM(KEYVECTOR_LOG(J)))THEN + READ(VECT(I,K+1),*)VALVECTOR_LOG(J) + CHECKMISSING_LOG(J) = .TRUE. + END IF + END DO + ELSE + STOPL = .TRUE. + ENDIF + ENDIF + ELSE + DO J=1,NKEY_LOG + IF(TRIM(VECT(I,K)).EQ.TRIM(KEYVECTOR_LOG(J)))THEN + READ(VECT(I,K+1),*)VALVECTOR_LOG(J) + CHECKMISSING_LOG(J) = .TRUE. + ENDIF + ENDDO + ENDIF + ELSE + EXIT + ENDIF + ENDDO + ENDDO + + !Check for missing keywords + WRITE(*,*)' ' + DO I = 1,NKEY_CHAR + IF(DEFAULTNONE .EQV..TRUE.)THEN + IF(CHECKMISSING_CHAR(I).NEQV..TRUE..AND.TRIM(KEYVECTOR_CHAR(I)).NE."DUMMY=")THEN + WRITE(*,*)'ERROR: variable ',TRIM(KEYVECTOR_CHAR(I)),& + ' is missing. Set this variable or remove the DEFAULTNONE keyword from the input file...' + WRITE(*,*)'Default value is:',VALVECTOR_CHAR(I) + STOP + ENDIF + ENDIF + IF((CHECKMISSING_CHAR(I).NEQV..TRUE.)) WRITE(*,*)'# WARNING: variable ',TRIM(KEYVECTOR_CHAR(I)),& + ' is missing. I will use a default value instead ...' + ENDDO + DO I = 1,NKEY_INT + IF(DEFAULTNONE .EQV..TRUE.)THEN + IF(CHECKMISSING_INT(I).NEQV..TRUE..AND.TRIM(KEYVECTOR_INT(I)).NE."DUMMY=")THEN + WRITE(*,*)'ERROR: variable ',TRIM(KEYVECTOR_INT(I)),& + ' is missing. Set this variable or remove the DEFAULTNONE keyword from the input file...' + WRITE(*,*)'Default value is:',VALVECTOR_INT(I) + STOP + ENDIF + ENDIF + IF((CHECKMISSING_INT(I).NEQV..TRUE.)) WRITE(*,*)'# WARNING: variable ',TRIM(KEYVECTOR_INT(I)),& + ' is missing. I will use a default value instead ...' + ENDDO + DO I = 1,NKEY_RE + IF(DEFAULTNONE .EQV..TRUE.)THEN + IF(CHECKMISSING_RE(I).NEQV..TRUE..AND.TRIM(KEYVECTOR_RE(I)).NE."DUMMY=")THEN + WRITE(*,*)'ERROR: variable ',TRIM(KEYVECTOR_RE(I)),& + ' is missing. Set this variable or remove the DEFAULTNONE keyword from the input file...' + WRITE(*,*)'Default value is:',VALVECTOR_RE(I) + STOP + ENDIF + ENDIF + IF((CHECKMISSING_RE(I).NEQV..TRUE.)) WRITE(*,*)'# WARNING: variable ',TRIM(KEYVECTOR_RE(I)),& + ' is missing. I will use a default value instead ...' + ENDDO + DO I = 1,NKEY_LOG + IF(DEFAULTNONE .EQV..TRUE.)THEN + IF(CHECKMISSING_LOG(I).NEQV..TRUE..AND.TRIM(KEYVECTOR_LOG(I)).NE."DUMMY=")THEN + WRITE(*,*)'ERROR: variable ',TRIM(KEYVECTOR_LOG(I)),& + ' is missing. Set this variable or remove the DEFAULTNONE keyword from the input file...' + WRITE(*,*)'Default value is:',VALVECTOR_LOG(I) + STOP + ENDIF + ENDIF + IF((CHECKMISSING_LOG(I).NEQV..TRUE.)) WRITE(*,*)'# WARNING: variable ',TRIM(KEYVECTOR_LOG(I)),& + ' is missing. I will use a default value instead ...' + ENDDO + WRITE(*,*)' ' + + DEALLOCATE(CHECKMISSING_CHAR,CHECKMISSING_RE, CHECKMISSING_INT, CHECKMISSING_LOG) + + ! Only rank 0 prints parameters if compiled with MPI + WRITE(*,*)' ' + ! if (printRank() .eq. 1) then + + WRITE(*,*)"############### PARAMETERS USED FOR THIS RUN ################" + IF(START)WRITE(*,*)"# ",STARTSTOP(1) + DO J=1,NKEY_INT + WRITE(*,*)"# ",TRIM(KEYVECTOR_INT(J)),VALVECTOR_INT(J) + ENDDO + + DO J=1,NKEY_RE + WRITE(*,*)"# ",TRIM(KEYVECTOR_RE(J)),VALVECTOR_RE(J) + ENDDO + + DO J=1,NKEY_CHAR + WRITE(*,*)"# ",TRIM(KEYVECTOR_CHAR(J)),VALVECTOR_CHAR(J) + ENDDO + + DO J=1,NKEY_LOG + WRITE(*,*)"# ",TRIM(KEYVECTOR_LOG(J)),VALVECTOR_LOG(J) + ENDDO + IF(START)WRITE(*,*)"# ",STARTSTOP(2) + + WRITE(*,*)' ' + + ! endif + + IF(STOPPARSING)THEN + WRITE(*,*)"" ; WRITE(*,*)"STOP key found. Stop parsing ... "; WRITE(*,*)"" + STOP + ENDIF + + DEALLOCATE(VECT) + + END SUBROUTINE PARSING_KERNEL + + !> Check for valid keywords (checks for an = sign) + !! \param invalidc Keyword to check. + !! + SUBROUTINE CHECK_VALID(INVALIDC) + IMPLICIT NONE + CHARACTER(1), ALLOCATABLE :: TEMPC(:) + CHARACTER(LEN=*), INTENT(IN) :: INVALIDC + CHARACTER(LEN=100) :: TEMPCFLEX + INTEGER :: L, LENC + + LENC=LEN(ADJUSTL(TRIM(INVALIDC))) + IF(.NOT.ALLOCATED(TEMPC))ALLOCATE(TEMPC(LENC)) + DO L = 1,LEN(ADJUSTL(TRIM(INVALIDC))) + TEMPCFLEX = ADJUSTL(TRIM(INVALIDC)) + TEMPC(L) = TEMPCFLEX(L:L) + IF(TEMPC(L).EQ."=".AND.TEMPC(1).NE."#")THEN + WRITE(*,*)"Input ERROR: ",ADJUSTL(TRIM(INVALIDC))," is not a valid keyword" + STOP + ENDIF + ENDDO + + END SUBROUTINE CHECK_VALID + +END MODULE KERNELPARSER_MOD diff --git a/LATTEQEQ_prntchrg/src/latteqeq_c_bind.F90 b/LATTEQEQ_prntchrg/src/latteqeq_c_bind.F90 new file mode 100644 index 00000000000..e7a683e9a58 --- /dev/null +++ b/LATTEQEQ_prntchrg/src/latteqeq_c_bind.F90 @@ -0,0 +1,70 @@ +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!> Subroutine for Latte-C++ interfacing. + +SUBROUTINE LATTEQEQ_C_BIND (FLAGS, NATS, COORDS, TYPES, NTYPES, MASSES, XLO, & + XHI, XY, XZ, YZ, FORCES, MAXITER, VENERG, & + VEL, DT, VIRIAL_INOUT, CURRENTSTEP, & + LOCALCHI, & + NEWSYSTEM, EXISTERROR) BIND (C, NAME="latteqeq") + + USE ISO_C_BINDING, ONLY: C_CHAR, C_NULL_CHAR, C_DOUBLE, C_INT, C_BOOL + USE qeq_LIB + + IMPLICIT NONE + + INTEGER(C_INT) :: CURRENTSTEP, NATS, NTYPES, MAXITER + INTEGER(C_INT) :: TYPES(NATS), FLAGS(5) + !REAL(C_DOUBLE) :: GRADX(NATS,NATS*3+1) NOTE JAMES CHANGED from this 5/16/23 + REAL(C_DOUBLE) :: LOCALCHI(NATS) + REAL(C_DOUBLE) :: COORDS(3,NATS), MASSES(NTYPES), XHI(3) + REAL(C_DOUBLE) :: XLO(3), EKIN, VENERG, DT + REAL(C_DOUBLE) :: XY, XZ, YZ + REAL(C_DOUBLE), INTENT(INOUT) :: FORCES(3, NATS), VEL(3, NATS) + REAL(C_DOUBLE), INTENT(INOUT) :: VIRIAL_INOUT(6) + LOGICAL(C_BOOL) :: EXISTERROR + INTEGER(C_INT), INTENT(INOUT) :: NEWSYSTEM + + CALL LATTEQEQ(NTYPES, TYPES, COORDS, MASSES, XLO, XHI, XY, XZ, YZ, FORCES, & + MAXITER, VENERG, VEL, DT, VIRIAL_INOUT, CURRENTSTEP, & + LOCALCHI, NEWSYSTEM, EXISTERROR) + + RETURN + +END SUBROUTINE LATTEQEQ_C_BIND + +!> Function for Latte-C++ interfacing. +!! \return ABIVERSION integer representing the date of the last change +!! to the C/C++ interface (e.g. 20180221) +!! +!! \brief This function will be used prior to calling the LATTE library +!! to allow the calling code to ensure the linked library version is compatible. +!! +INTEGER(C_INT) FUNCTION LATTEQEQ_C_ABIVERSION() BIND (C, NAME="latteqeq_abiversion") + USE ISO_C_BINDING, ONLY: C_INT + USE qeq_LIB, ONLY: LATTEQEQ_ABIVERSION + IMPLICIT NONE + + LATTEQEQ_C_ABIVERSION = LATTEQEQ_ABIVERSION + RETURN + +END FUNCTION LATTEQEQ_C_ABIVERSION diff --git a/LATTEQEQ_prntchrg/src/latteqeq_lib.F90 b/LATTEQEQ_prntchrg/src/latteqeq_lib.F90 new file mode 100644 index 00000000000..98f14a5c1e0 --- /dev/null +++ b/LATTEQEQ_prntchrg/src/latteqeq_lib.F90 @@ -0,0 +1,712 @@ +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!!! LATTE-XLBOMD Scaled down developers version of LATTE !!! +!!! Anders M.N. Niklasson et al. amn@lanl.gov, !!! +!!! anders.niklasson@gmail.com !!! +!!! See Niklasson JCP, 152 104103 (2020) = Ref. [*] !!! +!!! Niklasson & Cawkwell JCP 147, 054103 (2017) !!! +!!! Niklasson & Cawkwell JCP 141, 164123 (2014) !!! +!!! Souvatzis & Niklasson JCP 240, 044117 (2014) !!! +!!! Cawkwell & Niklasson JCP 137, 134105 (2012) !!! +!!! Niklasson et al. JCP 130, 214109 (2009) !!! +!!! Niklasson PRL 100, 123004 (2008) !!! +!!! Niklasson, Tymczak & Challacombe PRL 97, 123001 (2007) !!! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + +MODULE QEQ_LIB + + + IMPLICIT NONE + + PRIVATE + + !KK0FREQ = 500 + + INTEGER, PARAMETER :: LATTEQEQ_ABIVERSION = 20180622 + + PUBLIC :: LATTEQEQ, LATTEQEQ_ABIVERSION + + CONTAINS + + + +!! \param MAXITER Latte MAXITER keyword. If MAXITER = -1, only the Forces are computed. +!! If MAXITER = 0, MAXITER is read from latte.in file. +!! IF MAXITER > 0, MAXITER is passed trough the library call. +SUBROUTINE LATTEQEQ(NTYPES, TYPES, CR_IN, MASSES_IN, XLO, XHI, XY, XZ, YZ, FORCES, & + MAXITER_IN, VENERG, VEL_IN, DT_IN, VIRIAL_INOUT, CURRENTSTEP, LOCAL_CHI_IN, & + NEWSYSTEM, EXISTERROR_INOUT) !FNAME) + +use qeq_parameters +use omp_lib +implicit none + +INTEGER, INTENT(IN) :: CURRENTSTEP +REAL(PREC), INTENT(IN) :: CR_IN(:,:),VEL_IN(:,:), MASSES_IN(:),XLO(3),XHI(3) +REAL(PREC), INTENT(IN) :: DT_IN, XY, XZ, YZ +REAL(PREC), INTENT(INOUT) :: FORCES(:,:), VENERG +REAL(PREC), INTENT(IN):: LOCAL_CHI_IN(:) !NOTE james changed from:LOCAL_CHI_IN(:,:) 5/16/23 +REAL(PREC), INTENT(OUT) :: VIRIAL_INOUT(6) +INTEGER, INTENT(IN) :: NTYPES, TYPES(:), MAXITER_IN +LOGICAL(1), INTENT(INOUT) :: EXISTERROR_INOUT +INTEGER, INTENT(INOUT) :: NEWSYSTEM + +!CHARACTER(LEN=*), OPTIONAL, INTENT(IN) :: FNAME + + +integer, parameter :: Max_Nr_Neigh = 500 ! 100 Water +integer, parameter :: LL = 8 !! LL = max number of Rank-m +integer, parameter :: m = 8, MaxIt = 20 +real(PREC), parameter :: T = 300.D0, C_mix = 0.1D0, FelTol = 0.001D0 ! FelTol is convergence required for Relative Err in KK0Res +real(PREC), parameter :: Coulomb_acc = 1e-9, TIMERATIO = 10.D0, ONE = 1.D0, TWO = 2.D0, ZERO = 0.D0, SIX = 6.D0 +real(PREC), parameter :: THREE = 3.D0 +real(PREC), parameter :: eps = 1e-7, SCF_EPS = 1e-9, dx = 0.001D0 +real(PREC), parameter :: OccErrLim = 1e-9 +real(PREC), parameter :: SEVEN = 7.D0 +real(PREC) :: Err_qn, Err_qxn, Err_ECoul, TR_CC !! ANDERS NEW FEB 9 2023 + +real(PREC) :: mls(8) +integer :: timevector(8) + +real(PREC) :: dt +real(PREC) :: t_start, t_end +integer :: NATS +integer :: MD_Iter = 40001 + +integer :: ReCalc !! CHANGE ANDERS + +!!!!!!!!!!!!!!!!!!!!!!!! +integer :: step +integer :: I,J,K,L,SCF_IT, MD_step, Cnt +integer :: k1 = 1 +integer :: k2 = 2 +integer :: k3 = 3 +integer :: k4 = 4 +integer :: k5 = 5 +integer :: k6 = 6 +integer :: k7 = 7 +integer :: k8 = 8 +integer :: k9 = 9 +integer :: k10 = 10 +integer :: k11 = 11 +integer :: k12 = 12 +integer :: k13 = 13 +integer :: k14 = 14 +integer :: k15 = 15 +integer :: k16 = 16 +integer :: k17 = 17 +integer :: k18 = 18 +integer :: k19 = 19 +integer :: k20 = 20 +integer :: k21 = 21 +integer :: k22 = 22 +integer :: k23 = 23 +integer :: k24 = 24 + + +CHARACTER*20 :: FNAME + +FNAME = "latteqeq.in" +OPEN(UNIT=6, FILE=OUTFILE, FORM="formatted") + +call cpu_time(t_start) +call date_and_time(values=timevector) +mls(1) = timevector(5)*60*60*1000.D0 + timevector(6)*60*1000 + & + timevector(7)*1000 + timevector(8) + +exact_solution = .False. +printcharges = .False. +KK0FREQ = 500 + +INQUIRE(FILE=trim(FNAME), exist=LATTEINEXISTS ) +IF (LATTEINEXISTS) THEN + CALL PARSE_CONTROL(FNAME) +ELSE + WRITE(6,*) 'latteqeq.in is not found!' +ENDIF + +DO I = 1, 3 + LBox(I) = XHI(I) - XLO(I) +enddo + +!open(UNIT=22,STATUS="OLD",FILE="MD.xyz") +open(UNIT=23,STATUS="UNKNOWN",FILE="Energy.dat", position="append") + +if(printcharges) open(UNIT=24,STATUS="UNKNOWN",FILE="charges.dat", position="append") + +NATS = SIZE(CR_IN,DIM=2) +dt = DT_IN * 1000.D0 ! ps to fs + +!write(6,*) 'test:currentstep=', currentstep + +if (.not.allocated(ATELE)) THEN + ALLOCATE(Coulomb_Pot_Exact(NATS)) + ALLOCATE(ATELE(NATS)) + Allocate(H_INDEX_START(NATS), H_INDEX_END(NATS), NrOrb(NATS)) + ALLOCATE(RX(NATS), RY(NATS), RZ(NATS), q(NATS), qx(NATS), qqx(NATS), qqqx(NATS)) + ALLOCATE(Znuc(NATS), Mnuc(NATS), Hubbard_U(NATS), Xi(NATS), bb(NATS+1)) + ALLOCATE(CC(NATS,NATS), AA(NATS+1,NATS+1), xx(NATS+1)) + ALLOCATE(AAI(NATS+1,NATS+1), KK(NATS,NATS)) + ALLOCATE(nrnnlist(NATS), nnType(NATS,Max_Nr_Neigh)) + ALLOCATE(nnStruct(NATS,NATS), nrnnStruct(NATS)) + ALLOCATE(nndist(NATS,Max_Nr_Neigh), nnRx(NATS,Max_Nr_Neigh)) + ALLOCATE(nnRy(NATS,Max_Nr_Neigh), nnRz(NATS,Max_Nr_Neigh)) + ALLOCATE(Coulomb_Pot_k(NATS)) + ALLOCATE(vi(NATS,LL), v(NATS), q_tmp(NATS), dq_dv(NATS)) + ALLOCATE(fi(NATS,LL), vK(NATS),vJ(NATS)) + ALLOCATE(dr(NATS), IdentRes(NATS), II(NATS,NATS)) + ALLOCATE(Coulomb_Pot_Real(NATS), Coulomb_Force_Real(3,NATS)) + ALLOCATE(Coulomb_Force_k(3,NATS), Coulomb_Pot(NATS), Coulomb_Force(3,NATS)) + ALLOCATE(JJ(NATS,NATS), KK0(NATS,NATS), DD(NATS,NATS)) + ALLOCATE(gq(NATS), KRes(NATS), S_Ent, VV(NATS), PairForces(3,NATS)) + ALLOCATE(SKForce(3,NATS), FPUL(3,NATS), FSCOUL(3,NATS), FTOT(3,NATS)) + ALLOCATE(n(NATS),n_0(NATS),n_1(NATS),n_2(NATS),n_3(NATS),n_4(NATS)) + ALLOCATE(n_5(NATS), n_6(NATS)) + ALLOCATE(VX(NATS), VY(NATS), VZ(NATS)) + ALLOCATE(dn2dt2(NATS), Res(NATS), K0Res(NATS)) +ENDIF + +!!Get the structure and index lists, unit conversion factors, mass and charge etc. +RX = CR_IN(1,:) +RY = CR_IN(2,:) +RZ = CR_IN(3,:) + +! +CALL MASSES2SYMBOLS(TYPES,NTYPES,MASSES_IN,NATS,ATELE, Hubbard_U) + + +call Initiate_lmp(Coulomb_acc,TIMERATIO,LBox,RX,RY,RZ,NATS, & + H_INDEX_START,H_INDEX_END,COULCUT,ATELE,Znuc,Mnuc,NrOrb) + +HDIM = H_INDEX_END(NATS) +NOCC = 0 +DO I = 1, NATS + NOCC = NOCC + Znuc(I) +ENDDO +Nocc = Nocc/2 + +if (.not.allocated(D_atomic)) then + ALLOCATE(D_atomic(HDIM), H0(HDIM,HDIM), H(HDIM,HDIM), H1(HDIM,HDIM)) + ALLOCATE(D0(HDIM,HDIM), D(HDIM,HDIM)) + ALLOCATE(S(HDIM,HDIM), Z(HDIM,HDIM), X(HDIM,HDIM), Y(HDIM,HDIM) ) + ALLOCATE(HOrth(HDIM,HDIM)) + ALLOCATE(dSx(HDIM,HDIM), dSy(HDIM,HDIM), dSz(HDIM,HDIM)) + ALLOCATE(dHx(HDIM,HDIM), dHy(HDIM,HDIM), dHz(HDIM,HDIM)) + ALLOCATE(QQ(HDIM,HDIM), ee(HDIM), Fe_vec(HDIM)) +endif + + +!! Get the atomic diagonal density matrix +call AtomicDensityMatrix(D_atomic,NATS,H_INDEX_START,H_INDEX_END,HDIM,Znuc) + +call get_qeq_params() + +Do i = 1, NATS + k = TYPES(i) +ENDDO + +call date_and_time(values=timevector) +mls(2) = timevector(5)*60*60*1000.D0 + timevector(6)*60*1000 + & + timevector(7)*1000 + timevector(8) + +if (currentstep==0) then +!if (.true.) then + call nearestneighborlist(nrnnlist,nndist,nnRx,nnRy,nnRz,nnType,nnStruct,nrnnStruct,RX,RY,RZ,LBox,4.0D0, & + NATS,Max_Nr_Neigh) + + mu0 = 0.D0 ! Initial guess that might need ot be adjusted + + call nearestneighborlist(nrnnlist,nndist,nnRx,nnRy,nnRz,nnType,nnStruct,nrnnStruct,RX,RY,RZ,LBox,COULCUT, & + NATS,Max_Nr_Neigh) + + ! qeq + !write(6,*) 'CoulombMatrix calculation' + call CoulombMatrix(CC,RX,RY,RZ,LBox,Hubbard_U,ATELE,NATS,Coulomb_acc,TIMERATIO, & + nnRx,nnRy,nnRz,nrnnlist,nnType,HDIM,Max_Nr_Neigh) + + + print *, LOCAL_CHI_IN(k1), LOCAL_CHI_IN(k2), LOCAL_CHI_IN(k3), LOCAL_CHI_IN(k4), & + LOCAL_CHI_IN(k5), LOCAL_CHI_IN(k6), LOCAL_CHI_IN(k7), LOCAL_CHI_IN(k8), & + LOCAL_CHI_IN(k9), LOCAL_CHI_IN(k10), LOCAL_CHI_IN(k11), LOCAL_CHI_IN(k12), & + LOCAL_CHI_IN(k13), LOCAL_CHI_IN(k14), LOCAL_CHI_IN(k15), LOCAL_CHI_IN(k16), & + LOCAL_CHI_IN(k17), LOCAL_CHI_IN(k18), LOCAL_CHI_IN(k19), LOCAL_CHI_IN(k20), & + LOCAL_CHI_IN(k21), LOCAL_CHI_IN(k22), LOCAL_CHI_IN(k23), LOCAL_CHI_IN(k24) + bb = 0.d0 + DO I = 1, NATS + ! use lammps value + bb(I) = - LOCAL_CHI_IN(I) !NOTE James changed from: LOCAL_CHI_IN(I,1) on 5/16/24 + !bb(I) = LOCAL_CHI_IN(I) !NOTE James tested: LOCAL_CHI_IN(I) on 5/20/25 + ! use constant + !bb(I) = - qeq_xi(nint(MASSES_IN(TYPES(I)))) + ENDDO + + AA(1:NATS,1:NATS) = CC + II = 0.D0 + do I = 1,NATS + AA(I,I) = AA(I,I) + Hubbard_U(I) + II(I,I) = 1.D0 + enddo + AA(1:NATS,NATS+1) = -1.D0 + AA(NATS+1,1:NATS) = 1.D0 + AA(NATS+1,NATS+1) = 0.D0 + call Invert(AA,AAI,NATS+1) + xx = Matmul(AAI,bb) + q(1:NATS) = xx(1:NATS) + + ! NEW can be simplified + do I = 1,NATS + do J = 1,NATS + DD(I,J) = -CC(I,J)/Hubbard_U(I) + enddo + enddo + temp = 0.D0 + do I = 1,NATS + temp = temp + 1.D0/Hubbard_U(I) + enddo + + do I = 1,NATS + do J = 1,NATS + DD(I,J) = DD(I,J) + (-sum(DD(:,J))/temp)/Hubbard_U(I) + enddo + enddo + !write(*,*) 'nTestar D = ', sum(DD(:,1)) + !write(*,*) 'nTestar D = ', sum(DD(:,5)) + do I = 1,NATS + DD(I,I) = DD(I,I) - 1.0D0 + enddo + call Invert(DD,KK,NATS) + KK0 = KK + + do I = 1,NATS + call Ewald_Real_Space(Coulomb_Pot_Real_I,Coulomb_Force_Real_I,I,RX,RY,RZ,LBox, & + q,Hubbard_U,ATELE,NATS,Coulomb_acc,TIMERATIO,nnRx,nnRy,nnRz,nrnnlist,nnType,HDIM,Max_Nr_Neigh) + Coulomb_Pot_Real(I) = Coulomb_Pot_Real_I + Coulomb_Force_Real(:,I) = Coulomb_Force_Real_I(:) + enddo + + call Ewald_k_Space(Coulomb_Pot_k,Coulomb_Force_k,RX,RY,RZ,LBox,q,NATS,Coulomb_acc,TIMERATIO,Max_Nr_Neigh) + + coulomb_Pot = Coulomb_Pot_Real+Coulomb_Pot_k + Coulomb_Force = Coulomb_Force_Real + Coulomb_Force_k + VV = matmul(CC,q) + + ECoul = ZERO + do I = 1,NATS + ECoul = ECoul - q(I)*bb(I) + 0.5D0*q(I)*Hubbard_U(I)*q(I) + 0.5D0*q(I)*Coulomb_Pot(I) + enddo + ECoul_Exact = ECoul !! ANDERS NEW FEB 9 2023 The same initially + + call nearestneighborlist(nrnnlist,nndist,nnRx,nnRy,nnRz,nnType,nnStruct,nrnnStruct,RX,RY,RZ,LBox,4.0D0, & + NATS,Max_Nr_Neigh) + + EPOT = ECoul + FTOT = Coulomb_Force + + ! Initial BC for n, using the net Mulliken occupation per atom as extended electronic degrees of freedom + if (currentstep==0) then + n = q; n_0 = q; n_1 = q; n_2 = q; n_3 = q; n_4 = q; n_5 = q; n_6 = q; ! Set all "old" n-vectors to the same at t = t0 + qx = q; qqx = q; + + !write(6,*) 'test-zy: current step=', currentstep + endif + +endif + +call date_and_time(values=timevector) +mls(3) = timevector(5)*60*60*1000.D0 + timevector(6)*60*1000 + & + timevector(7)*1000 + timevector(8) + +write(6,*) 'Time of latteqeq initialization =', mls(2) - mls(1) +if (currentstep==0) write(6,*) 'Time of latteqeq step 0 =', mls(2) - mls(1) + +!!! Coefficients for modified Verlet integration +C0 = -14; C1 = 36; C2 = -27; C3 = -2; C4 = 12; C5 = -6; C6 = 1; +coeff(1) = -14; coeff(2) = 36; coeff(3) = -27; coeff(4)=-2;coeff(5)=12;coeff(6)=-6;coeff(7)=1; + +kappa = 1.84D0; alpha = 0.0055D0; + +!!!!! Coefficients for modified Verlet integration +!C0 = -6.D0; C1 = 14.D0; C2 = -8.D0; C3 = -3.D0; C4 = 4.D0; C5 = -1.D0; C6 = 0.D0; +!kappa = 1.82D0; alpha = 0.018D0; + + +VX = 0*RX; VY = 0*RX; VZ = 0*RX; !Initialize velocities + +VX = VEL_IN(1,1:NATS)/1000.0D0 ! convert from ang/ps to ang/fs +VY = VEL_IN(2,1:NATS)/1000.0D0 ! convert from ang/ps to ang/fs +VZ = VEL_IN(3,1:NATS)/1000.0D0 ! convert from ang/ps to ang/fs + + +step = 0 +Cnt = 0 +ReCalc = 1 +!! MAIN MD LOOP {dR2(0)/dt2: V(0)->V(1/2); dn2(0)/dt2: n(0)->n(1); V(1/2): R(0)->R(1); dR2(1)/dt2: V(1/2)->V(1)} + + +if (MAXITER_IN == -1) then + if (currentstep==0) then + MD_Iter = 1 + FORCES = FORCES + FTOT ! unit ev/ang + else + MD_Iter = 1 + endif +else if (MAXITER_IN > 0) THEN + MD_Iter = MAXITER_IN +endif + +IF (MD_Iter == 0) then + EKIN = ZERO + do I = 1, NATS + EKIN = EKIN + 0.5D0*MVV2KE*Mnuc(I)*(VX(I)**2+VY(I)**2+VZ(I)**2) + enddo + Temperature = (TWO/THREE)*KE2T*EKIN/NATS + Energy = EKIN+EPOT + write(6,*) ' Etotal = ', Energy, 'Temperature = ', Temperature +endif + +do MD_step = 1,MD_Iter + EKIN = ZERO + do I = 1, NATS + EKIN = EKIN + 0.5D0*MVV2KE*Mnuc(I)*(VX(I)**2+VY(I)**2+VZ(I)**2) + enddo + Temperature = (TWO/THREE)*KE2T*EKIN/NATS + + Time = (currentstep+MD_STEP-1)*dt + + !Time = (MD_step-1)*dt + RMSE = norm2(qx-n)/sqrt(ONE*NATS) + + + write(6,*) 'currentstep kk0freq', currentstep,KK0FREQ,mod(currentstep,KK0FREQ) + if (mod(currentstep,KK0FREQ).EQ.0 .or. currentstep .eq. 1 .or. currentstep .eq. 0) then !! CHANGE ANDERS + ReCalc = 1 !! CHANGE ANDERS + endif !! CHANGE ANDERS + if (mod(currentstep,KK0FREQ).EQ.0 .or. currentstep .eq. 1 .or. currentstep .eq. 0) then !! CHANGE ANDERS + !if (mod(currentstep,2).EQ.0) then !! CHANGE ANDERS + ! ReCalc = 1 !! CHANGE ANDERS + !endif !! CHANGE ANDERS + !if (mod(currentstep,2).EQ.0) then !! CHANGE ANDERS + !if (ReCalc.EQ.1) then !! CHANGE ANDERS + call nearestneighborlist(nrnnlist,nndist,nnRx,nnRy,nnRz,nnType,nnStruct,nrnnStruct,RX,RY,RZ,LBox,COULCUT, & + NATS,Max_Nr_Neigh) + !write(6,*) 'CoulombMatrix calculation' + call CoulombMatrix(CC,RX,RY,RZ,LBox,Hubbard_U,ATELE,NATS,Coulomb_acc,TIMERATIO, & + nnRx,nnRy,nnRz,nrnnlist,nnType,HDIM,Max_Nr_Neigh) + + ! NEW + DD = -CC + do I = 1,NATS + do J = 1,NATS + DD(I,J) = -CC(I,J)/Hubbard_U(I) + enddo + enddo + temp = 0.D0 + do I = 1,NATS + temp = temp + 1.D0/Hubbard_U(I) + enddo + + do I = 1,NATS + do J = 1,NATS + DD(I,J) = DD(I,J) + (-sum(DD(:,J))/temp)/Hubbard_U(I) + enddo + enddo + do I = 1,NATS + DD(I,I) = DD(I,I) - 1.0D0 + enddo + call Invert(DD,KK,NATS) + KK0 = KK + ReCalc = 0 !! CHANGE ANDERS + + !KK_IN = KK0 + write(6,*) 'preconditioner is generated' + else + !KK0 = KK_IN + write(6,*) 'preconditioner is reused' + endif + + call date_and_time(values=timevector) + mls(4) = timevector(5)*60*60*1000.D0 + timevector(6)*60*1000 + & + timevector(7)*1000 + timevector(8) + write(6,*) 'time of getting kernel KK =', mls(4) - mls(3) + + TR_CC = 0.D0 + + do I = 1,NATS + + TR_CC = TR_CC + CC(I,I) + + enddo + + + !! ANDERS NEW PRINT OUT FEB 9 2023 + Err_qn = Err_qn + norm2(q-n)/sqrt(ONE*NATS) + Err_qxn = Err_qxn + norm2(qx-n)/sqrt(ONE*NATS) + Err_ECoul = Err_ECoul + abs(ECoul_Exact-ECoul)/sqrt(ONE*NATS) +! write(*,*) ' Err |q-n| = ', Err_qn/(One*MD_step), ' Err |q[n]-n| ', Err_qxn/(One*MD_step), & +! ' ERR ECOUL = ', Err_ECoul/(One*MD_step), Hubbard_U(1), Hubbard_U(2), Hubbard_U(3) +! write(*,*) ' TR_CC = ', TR_CC + !write(*,*) ' Coulomb_Pot = ', Coulomb_Pot(1:3) + !write(*,*) ' Coulomb_Pot_Exact = ', Coulomb_Pot_Exact(1:3) + !! |q-n| and |q[n]-n| should scale as dt^2, whereas Err_ECoul scales as dt^4 + !! ANDERS NEW END PRINT OUT FEB 9 2023 |q-n| and |q[n]-n| should scale as dt^2, whereas ERR ECOUL scales as dt^4 + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! XL-BOMD !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!! Integrate XL-BOMD equation of motion for charge density, kappa*d^2n/dt^2 = -dt^2*w^2*K*(q-n) ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! dn2dt2 = matmul(KK0,(qx-n)) + +!! KRes = 0 first time CHANGE ANDERS + dn2dt2 = KRes +! if (MD_step>100) then +! alpha = 0.D0 +! endif + + n = 2*n_0 - n_1 - kappa*dn2dt2 + alpha*(C0*n_0+C1*n_1+C2*n_2+C3*n_3+C4*n_4+C5*n_5+C6*n_6) + n_6 = n_5; n_5 = n_4; n_4 = n_3; n_3 = n_2; n_2 = n_1; n_1 = n_0; n_0 = n + + !!! Exact solution + if(exact_solution) then + call nearestneighborlist(nrnnlist,nndist,nnRx,nnRy,nnRz,nnType,nnStruct,nrnnStruct,RX,RY,RZ,LBox,COULCUT, & + NATS,Max_Nr_Neigh) + call CoulombMatrix(CC,RX,RY,RZ,LBox,Hubbard_U,ATELE,NATS,Coulomb_acc,TIMERATIO, & + nnRx,nnRy,nnRz,nrnnlist,nnType,HDIM,Max_Nr_Neigh) + AA(1:NATS,1:NATS) = CC + do I = 1,NATS + AA(I,I) = AA(I,I) + Hubbard_U(I) + enddo + AA(NATS+1, NATS+1) = 0.D0 + + call Invert(AA,AAI,NATS+1) + xx = Matmul(AAI,bb) + q(1:NATS) = xx(1:NATS) + + call date_and_time(values=timevector) + mls(6) = timevector(5)*60*60*1000.D0 + timevector(6)*60*1000 + & + timevector(7)*1000 + timevector(8) + write(6,*) 'time of getting exact solution = ', mls(6) - mls(5) + endif + + call nearestneighborlist(nrnnlist,nndist,nnRx,nnRy,nnRz,nnType,nnStruct,nrnnStruct,RX,RY,RZ,LBox,COULCUT, & + NATS,Max_Nr_Neigh) + +!!!!!!!! EXACT COULOMB POTENTIAL ANDERS NEW FEB 9 2023 + do I = 1,NATS + call Ewald_Real_Space(Coulomb_Pot_Real_I,Coulomb_Force_Real_I,I,RX,RY,RZ,LBox, & + q,Hubbard_U,ATELE,NATS,Coulomb_acc,TIMERATIO,nnRx,nnRy,nnRz,nrnnlist,nnType,HDIM,Max_Nr_Neigh) + Coulomb_Pot_Real(I) = Coulomb_Pot_Real_I + Coulomb_Force_Real(:,I) = Coulomb_Force_Real_I(:) + enddo + call Ewald_k_Space(Coulomb_Pot_k,Coulomb_Force_k,RX,RY,RZ,LBox,q,NATS,Coulomb_acc,TIMERATIO,Max_Nr_Neigh) + Coulomb_Pot_Exact = Coulomb_Pot_Real+Coulomb_Pot_k +!!!!!!!!!!!!!!!!!!!! END EXACT COULOMB POTENTIAL ANDERS NEW FEB 9 2023 + +!!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(I,Coulomb_Pot_Real_I,Coulomb_Force_Real_I) + do I = 1,NATS + call Ewald_Real_Space(Coulomb_Pot_Real_I,Coulomb_Force_Real_I,I,RX,RY,RZ,LBox, & + n,Hubbard_U,ATELE,NATS,Coulomb_acc,TIMERATIO,nnRx,nnRy,nnRz,nrnnlist,nnType,HDIM,Max_Nr_Neigh) + Coulomb_Pot_Real(I) = Coulomb_Pot_Real_I + Coulomb_Force_Real(:,I) = Coulomb_Force_Real_I(:) + enddo +!!$OMP END PARALLEL DO + call date_and_time(values=timevector) + mls(7) = timevector(5)*60*60*1000.D0 + timevector(6)*60*1000 + & + timevector(7)*1000 + timevector(8) + write(6,*) 'time of getting ewald_real = ', mls(7) - mls(6) + + call Ewald_k_Space(Coulomb_Pot_k,Coulomb_Force_k,RX,RY,RZ,LBox,n,NATS,Coulomb_acc,TIMERATIO,Max_Nr_Neigh) + Coulomb_Pot = Coulomb_Pot_Real+Coulomb_Pot_k + Coulomb_Force = Coulomb_Force_Real + Coulomb_Force_k + + lambda = 0.D0 + temp = 0.D0 + do I = 1,NATS + lambda = lambda + (-bb(I) + Coulomb_Pot(I))/Hubbard_U(I) + temp = temp + 1.D0/Hubbard_U(I) + enddo + lambda = lambda/temp + + !write(6,*) 'lambda =', lambda + do I = 1,NATS + qx(I) = (bb(I)-Coulomb_Pot(I) + lambda)/Hubbard_U(I) + enddo + + if (printcharges) then + if (exact_solution) then + ! q[n], + write(24,'(f9.4,10000f15.10)') Time/1000, qx, q, n + else + write(24,'(f9.4,10000f15.10)') Time/1000, qx + endif + endif + + +!!!!!!!!!!!!!! CHANGE BEGIN ANDERS +!!! Calculate KRes ~= -(K0*J)^(-1)*K0*(q[n]-n) as in Eq. (43) in Ref. [*] but without the w^2 as in KK0Res +!!! [*] Niklasson JCP, 152 104103 (2020) + !if (MD_step > 1) then + if (currentstep > 0) then + Res = qx-n + K0Res = MATMUL(KK0,Res) !! EXTRA STEP FOR PRECONDITIONING + dr = K0Res !! Preconditioned residual + I = 0 !! Count number of rank updates + Fel = 1.D0 + do while (Fel > FelTol) !! Fel = "Error", Could potentially also use a highest number of allowed rank updates + I = I + 1 + vi(:,I) = dr/norm2(dr) + do J = 1,I-1 + vi(:,I) = vi(:,I) - dot_product(vi(:,I),vi(:,J))*vi(:,J) !! Orthogonalized v_i as in Eq. (42) Ref. [*] + enddo + vi(:,I) = vi(:,I)/norm2(vi(:,I)) + v(:) = vi(:,I) ! v_i + + call nearestneighborlist(nrnnlist,nndist,nnRx,nnRy,nnRz,nnType,nnStruct,nrnnStruct,RX,RY,RZ,LBox,COULCUT, & + NATS,Max_Nr_Neigh) + do J = 1,NATS + call Ewald_Real_Space(Coulomb_Pot_Real_I,Coulomb_Force_Real_I,J,RX,RY,RZ,LBox, & + v,Hubbard_U,ATELE,NATS,Coulomb_acc,TIMERATIO,nnRx,nnRy,nnRz,nrnnlist,nnType,HDIM,Max_Nr_Neigh) + Coulomb_Pot_Real(J) = Coulomb_Pot_Real_I + enddo + call Ewald_k_Space(Coulomb_Pot_k,Coulomb_Force_k,RX,RY,RZ,LBox,v,NATS,Coulomb_acc,TIMERATIO,Max_Nr_Neigh) + Coulomb_Pot = Coulomb_Pot_Real+Coulomb_Pot_k + + ! OLD + ! temp = 0.D0 + ! do J = 1,NATS + ! dq_dv(J) = -Coulomb_Pot(J)/Hubbard_U(J) + ! temp = temp + Coulomb_Pot(J)/Hubbard_U(J) + ! enddo + ! dq_dv = dq_dv + temp/(1.D0*NATS) + + ! NEW + temp = 0.D0 + temp2 = 0.D0 + do J = 1,NATS + dq_dv(J) = -Coulomb_Pot(J)/Hubbard_U(J) + temp = temp - dq_dv(J) + temp2 = temp2 + 1.D0/Hubbard_U(J) + enddo + do J = 1,NATS + dq_dv(J) = dq_dv(J) + (temp/temp2)/Hubbard_U(J) + enddo + + dr = dq_dv - v !! dr = df/dlambda, last row in Eq. (42) Ref[*] + dr = MATMUL(KK0,dr) !! dr = K0*(df/dlambda), last row in Eq. (42) Ref[*] + fi(:,I) = dr ! fv_i +! + L = I + allocate(OO(L,L), MM(L,L)) + do K = 1,L + do J = 1,L + OO(K,J) = dot_product(fi(:,K),fi(:,J)) ! O_KJ = < fv_i(K) | fv_i(J) > see below Eq. (31) + enddo + enddo + call Invert(OO,MM,L) ! M = O^(-1) + IdentRes = 0.D0*K0Res + KRes = 0.D0 + do K = 1,L + do J = 1,L + proj_tmp = MM(K,J)*dot_product(fi(:,J),K0Res(:)) + IdentRes = IdentRes + proj_tmp*fi(:,K) + KRes = KRes + proj_tmp*vi(:,K) !! KRes becomes the rank-L approximate of (K0*J)^(-1)*K0*(q[n]-n) + enddo + enddo + !dn2dt2 = KRes + Fel = norm2(IdentRes-K0Res)/norm2(IdentRes) !! RELATIVE RESIDUAL ERROR ESTIMATE Eq. (48) Ref. [*] + if (I.EQ.LL) then + Fel = 0.D0 + ReCalc = 1 !! CHANGE ANDERS + endif + write(6,*) '# I, L, Fel = ',I,L,Fel !! Fel goes down with L + deallocate(OO, MM) + enddo + endif + + call date_and_time(values=timevector) + mls(5) = timevector(5)*60*60*1000.D0 + timevector(6)*60*1000 + & + timevector(7)*1000 + timevector(8) + write(6,*) 'time of getting KRES = ', mls(5) - mls(4) + + qqx = n - KRes ! Newton-Raphson + !write(23,'(f9.4,8f15.6)') Time/1000, Energy, Temperature, norm2(qx-n)/sqrt(ONE*NATS),n(1),qx(1),qqx(1),q(1), sum(q) + + do I = 1,NATS + call Ewald_Real_Space(Coulomb_Pot_Real_I,Coulomb_Force_Real_I,I,RX,RY,RZ,LBox, & + qqx,Hubbard_U,ATELE,NATS,Coulomb_acc,TIMERATIO,nnRx,nnRy,nnRz,nrnnlist,nnType,HDIM,Max_Nr_Neigh) + Coulomb_Pot_Real(I) = Coulomb_Pot_Real_I + Coulomb_Force_Real(:,I) = Coulomb_Force_Real_I(:) + enddo + call Ewald_k_Space(Coulomb_Pot_k,Coulomb_Force_k,RX,RY,RZ,LBox,n,NATS,Coulomb_acc,TIMERATIO,Max_Nr_Neigh) + Coulomb_Pot = Coulomb_Pot_Real+Coulomb_Pot_k + Coulomb_Force = Coulomb_Force_Real + Coulomb_Force_k + + lambda = 0.D0 + temp = 0.D0 + do I = 1,NATS + lambda = lambda + (-bb(I) + Coulomb_Pot(I))/Hubbard_U(I) + temp = temp + 1.D0/Hubbard_U(I) + enddo + lambda = lambda/temp + + !write(6,*) 'lambda =', lambda + do I = 1,NATS + qqqx(I) = (bb(I)-Coulomb_Pot(I) + lambda)/Hubbard_U(I) + enddo +!!!!!!!!!!!!!! CHANGE END ANDERS + + + ECoul = ZERO + ECoul_Exact = ZERO !! ANDERS NEW FEB 9 2023 + do I = 1,NATS + ECoul = ECoul - qqqx(I)*bb(I) + 0.5D0*qqqx(I)*Hubbard_U(I)*qqqx(I) + 0.5D0*(2.D0*qqqx(I)-qqx(I))* Coulomb_Pot(I) !! CHANGE ANDERS + ECoul_Exact = ECoul_Exact - q(I)*bb(I) + 0.5D0*q(I)*Hubbard_U(I)*q(I) + 0.5D0*q(I)*Coulomb_Pot_Exact(I) !! ANDERS NEW FEB 9 2023 + enddo + + EPOT = ECoul !+ energies from charge negativities + + do I = 1, NATS + !Coulomb_Force(1,I) = (2.D0*qx(I)-n(I))*Coulomb_Force(1,I)/n(I) ! Adjust forces of linearized XLBOMD functional + !Coulomb_Force(2,I) = (2.D0*qx(I)-n(I))*Coulomb_Force(2,I)/n(I) + !Coulomb_Force(3,I) = (2.D0*qx(I)-n(I))*Coulomb_Force(3,I)/n(I) + Coulomb_Force(1,I) = (2.D0*qqqx(I)-qqx(I))*Coulomb_Force(1,I)/qqx(I) ! CHANGE ANDERS + Coulomb_Force(2,I) = (2.D0*qqqx(I)-qqx(I))*Coulomb_Force(2,I)/qqx(I) ! CHANGE ANDERS + Coulomb_Force(3,I) = (2.D0*qqqx(I)-qqx(I))*Coulomb_Force(3,I)/qqx(I) ! CHANGE ANDERS + enddo + + FTOT = Coulomb_Force + + FORCES = FORCES + FTOT + + EKIN = ZERO + do I = 1, NATS + EKIN = EKIN + 0.5D0*MVV2KE*Mnuc(I)*(VX(I)**2+VY(I)**2+VZ(I)**2) + enddo + Temperature = (TWO/THREE)*KE2T*EKIN/NATS + Energy = EKIN+EPOT + VENERG = EPOT + + + write(*,*) ' Err |q-n| = ', NORM2(q-n)/(SQRT(ONE*NATS)), ' Err |q[n]-n| ', NORM2(qx-n)/(SQRT(ONE*NATS)), & + ' ERR ECOUL = ', ABS(ECoul_Exact-ECoul) + + + call date_and_time(values=timevector) + mls(8) = timevector(5)*60*60*1000.D0 + timevector(6)*60*1000 + & + timevector(7)*1000 + timevector(8) + write(6,*) 'time of getting coulomb force = ', mls(8) - mls(7) + write(23,'(f9.4,8f15.6)') Time/1000, Energy, EPOT, Temperature, norm2(qx-n)/sqrt(ONE*NATS), sum(q) + + write(6,*) ' Time = ', Time, ' Etotal = ', Energy, 'Temperature = ', Temperature + write(6,*) ' ----- RMS = ', norm2(qx-n)/sqrt(ONE*NATS), 'Nr Resp Cal = ', Cnt*1.D0/(MD_step*1.D0), & + ' Gap = ', ee(Nocc+1)-ee(Nocc) +enddo + +!close(22) +close(23) +if(printcharges) close(24) + +call cpu_time(t_end) +write(6,*) 'cpu time of latteqeq=', t_end - t_start + +end subroutine LATTEQEQ + +END MODULE QEQ_LIB diff --git a/LATTEQEQ_prntchrg/src/latteqeq_parser.F90 b/LATTEQEQ_prntchrg/src/latteqeq_parser.F90 new file mode 100644 index 00000000000..8869ab7705a --- /dev/null +++ b/LATTEQEQ_prntchrg/src/latteqeq_parser.F90 @@ -0,0 +1,60 @@ +!> LATTE parser. +!! \ingroup LATTE +!! \brief This module is used to parse all the necessary input variables for a LATTE TB run (SCF/OPT/MD) +!! Adding a new input keyword to the parser: +!! - If the variable is real, we have to increase nkey_re. +!! - Add the keyword (character type) in the keyvector_re vector. +!! - Add a default value (real type) in the valvector_re. +!! - Define a new variable int the latte type and pass the value through valvector_re(num) +!! where num is the position of the new keyword in the vector. +!! - Use DUMMY= as a placeholder. This variable will be ignored by not searched by the parser. +!! + + + !> The parser for Latte General input variables. + !! + SUBROUTINE PARSE_CONTROL(FILENAME) + use qeq_parameters + use KERNELPARSER_MOD + IMPLICIT NONE + INTEGER, PARAMETER :: NKEY_CHAR = 1, NKEY_INT = 2, NKEY_RE = 1, NKEY_LOG = 3 + CHARACTER(LEN=*) :: FILENAME + + !Library of keywords with the respective defaults. + CHARACTER(LEN=50), PARAMETER :: KEYVECTOR_CHAR(NKEY_CHAR) = [CHARACTER(LEN=100) :: & + 'OUTFILE='] + CHARACTER(LEN=100) :: VALVECTOR_CHAR(NKEY_CHAR) = [CHARACTER(LEN=100) :: & + 'log.latte'] + + CHARACTER(LEN=50), PARAMETER :: KEYVECTOR_INT(NKEY_INT) = [CHARACTER(LEN=50) :: & + 'VERBOSE=', 'KK0FREQ='] + INTEGER :: VALVECTOR_INT(NKEY_INT) = (/ & + 1, 500 /) + + CHARACTER(LEN=50), PARAMETER :: KEYVECTOR_RE(NKEY_RE) = [CHARACTER(LEN=50) :: & + 'KBT='] !1 + REAL(8) :: VALVECTOR_RE(NKEY_RE) = (/& + 0.1/) + + CHARACTER(LEN=50), PARAMETER :: KEYVECTOR_LOG(NKEY_LOG) = [CHARACTER(LEN=100) :: & + 'EXACT=','PRINTCHARGES=','PRINTPOT='] + LOGICAL :: VALVECTOR_LOG(NKEY_LOG) = (/& + .FALSE.,.FALSE.,.FALSE./) + + !Start and stop characters + CHARACTER(LEN=50), PARAMETER :: STARTSTOP(2) = [CHARACTER(LEN=50) :: & + 'CONTROL{', '}'] + + CALL PARSING_KERNEL(KEYVECTOR_CHAR,VALVECTOR_CHAR& + ,KEYVECTOR_INT,VALVECTOR_INT,KEYVECTOR_RE,VALVECTOR_RE,& + KEYVECTOR_LOG,VALVECTOR_LOG,TRIM(FILENAME),STARTSTOP) + + VERBOSE = VALVECTOR_INT(1) + KK0FREQ = VALVECTOR_INT(2) + + exact_solution = VALVECTOR_LOG(1) + printcharges = VALVECTOR_LOG(2) + printpot = VALVECTOR_LOG(3) + + END SUBROUTINE PARSE_CONTROL + diff --git a/LATTEQEQ_prntchrg/src/masses2symbols.F90 b/LATTEQEQ_prntchrg/src/masses2symbols.F90 new file mode 100644 index 00000000000..b8c9ef415d2 --- /dev/null +++ b/LATTEQEQ_prntchrg/src/masses2symbols.F90 @@ -0,0 +1,129 @@ +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! Copyright 2010. Los Alamos National Security, LLC. This material was ! +! produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos ! +! National Laboratory (LANL), which is operated by Los Alamos National ! +! Security, LLC for the U.S. Department of Energy. The U.S. Government has ! +! rights to use, reproduce, and distribute this software. NEITHER THE ! +! GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, ! +! EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS ! +! SOFTWARE. If software is modified to produce derivative works, such ! +! modified software should be clearly marked, so as not to confuse it ! +! with the version available from LANL. ! +! ! +! Additionally, this program is free software; you can redistribute it ! +! and/or modify it under the terms of the GNU General Public License as ! +! published by the Free Software Foundation; version 2.0 of the License. ! +! Accordingly, this program is distributed in the hope that it will be ! +! useful, but WITHOUT ANY WARRANTY; without even the implied warranty of ! +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General ! +! Public License for more details. ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +!> Soubroutine to get the Symbols out of the masses of the elements. +!! \param TYPES atom type index. +!! \param NTYPES Number of types. +!! \param MASSES_IN Masses for every type. +!! \param NATSIN Number of total atoms. +!! \param SYMBOLS Symbols for every atom. +!! +SUBROUTINE MASSES2SYMBOLS(TYPES,NTYPES,MASSES_IN,NATSIN,SYMBOLS, Hubbard_U) + + !USE SETUPARRAY + !USE MYPRECISION + !USE CONSTANTS_MOD + + IMPLICIT NONE + + INTEGER, INTENT(IN) :: NTYPES + INTEGER, INTENT(IN) :: TYPES(NATSIN) + INTEGER, INTENT(IN) :: NATSIN + REAL(8), INTENT(IN) :: MASSES_IN(NTYPES) + CHARACTER(LEN=10), INTENT(INOUT) :: SYMBOLS(NATSIN) + REAL(8), INTENT(out):: Hubbard_U(NATSIN) + + INTEGER :: NZ = 103 + CHARACTER(2), ALLOCATABLE :: ELEMENT_SYMBOL(:), TYPE_SYMBOLS(:) + CHARACTER(20) :: DUMMYC1, DUMMYC2, DUMMYC3, DUMMYC4 + REAL(8), ALLOCATABLE :: ELEMENT_MASS(:) + REAL(8), ALLOCATABLE :: ELEMENT_U(:) + REAL(8) :: DUMMYR(20) + CHARACTER(20) :: DUMMYC(20) + REAL(8) :: DUMMYR1, DUMMYR2 + INTEGER :: I, J + + !> Read ptable + !! + OPEN(UNIT=14,STATUS="OLD", FILE="./TBparam/electrons.dat") + !write(6,*) 'test-zy: entering mass2 symbol ' + + ALLOCATE(ELEMENT_SYMBOL(NZ)) + ALLOCATE(ELEMENT_MASS(NZ)) + ALLOCATE(ELEMENT_U(NZ)) + + READ(14,*) DUMMYC1, NZ + READ(14,*) (DUMMYC(J),J=1,13) + DO I = 1,NZ + READ(14,*) ELEMENT_SYMBOL(I), DUMMYC1, (DUMMYR(J),J=1,5), ELEMENT_MASS(I), ELEMENT_U(I), (DUMMYR(J),J=6,9) + ENDDO + + CLOSE(14) + + ALLOCATE(TYPE_SYMBOLS(NTYPES)) + TYPE_SYMBOLS="" + + DO I=1,NTYPES + DO J=1,NZ + IF(ABS(MASSES_IN(I) - ELEMENT_MASS(J)) < 0.01) THEN + TYPE_SYMBOLS(I) = ELEMENT_SYMBOL(J) + ENDIF + ENDDO + IF(TYPE_SYMBOLS(I) == "")THEN + WRITE(*,*)"ERROR: Mass of element",I,"cannot be identified." + CALL ERRORS("masses2symbols","The mass of an element in the & + & coordinates file cannot be identified. Please verify that & + & masses in electrons.dat coincide with the masses in the input file") + ENDIF + ENDDO + + DO I=1,NATSIN + SYMBOLS(I) = TYPE_SYMBOLS(TYPES(I)) + Hubbard_U(I) = element_U(TYPES(I)) + ENDDO + + DEALLOCATE(TYPE_SYMBOLS) + DEALLOCATE(ELEMENT_SYMBOL) + DEALLOCATE(ELEMENT_MASS) + DEALLOCATE(ELEMENT_U) + +END SUBROUTINE MASSES2SYMBOLS + +!! +SUBROUTINE ERRORS(SUB,TAG) + !USE CONSTANTS_MOD, ONLY: LIBRUN, EXISTERROR, LIBCALLS + !USE TIMER_MOD, ONLY: TIMEDATE_TAG + !USE MYPRECISION, ONLY: LATTEPREC + !USE LATTE_LIB, ONLY: LATTE + CHARACTER(*), INTENT(IN) :: SUB,TAG + + !IF(LIBRUN)THEN + WRITE(*,*) "" + WRITE(*,*) "# *************ERROR**************" + WRITE(*,*) "# LATTE stopped due to the following error at subroutine ",SUB,":" + WRITE(*,*) "# ",TAG + WRITE(*,*) "# The error will be reported back to the host code" + WRITE(*,*) "# ********************************" + WRITE(*,*) "" + FLUSH(6) + ! EXISTERROR = .TRUE. + !ELSE + ! WRITE(*,*) "" + ! WRITE(*,*) "# *************ERROR**************" + ! WRITE(*,*) "# LATTE stopped due to the following error at subroutine ",SUB,":" + ! WRITE(*,*) "# ",TAG + ! CALL TIMEDATE_TAG("The error occurred at: ") + ! WRITE(*,*) "# ********************************" + ! WRITE(*,*) "" + ! STOP + !ENDIF + +END SUBROUTINE ERRORS diff --git a/LATTEQEQ_prntchrg/src/nearestneighborlist.F90 b/LATTEQEQ_prntchrg/src/nearestneighborlist.F90 new file mode 100644 index 00000000000..dbf640f427d --- /dev/null +++ b/LATTEQEQ_prntchrg/src/nearestneighborlist.F90 @@ -0,0 +1,437 @@ +subroutine nearestneighborlist(nrnnlist,nndist,nnRx,nnRy,nnRz,nnType,nnStruct,nrnnStruct, & + R_X,R_Y,R_Z,LBox,Rcut,Nr_atoms,Max_Nr_Neigh) + +use omp_lib +implicit none + +integer, parameter :: PREC = 8 +real(PREC), parameter :: ONE = 1.D0, TWO = 2.D0, ZERO = 0.D0 +integer, intent(in) :: Nr_atoms, Max_Nr_Neigh +real(PREC), intent(in) :: Rcut +real(PREC), intent(in) :: R_X(Nr_atoms), R_Y(Nr_atoms), R_Z(Nr_atoms), LBox(3) +real(PREC) :: Rx(10*Nr_atoms), Ry(10*Nr_atoms), Rz(10*Nr_atoms) +integer, intent(out) :: nrnnlist(Nr_atoms), nnType(Nr_atoms,Max_Nr_Neigh) +integer, intent(out) :: nnStruct(Nr_atoms,Nr_atoms), nrnnStruct(Nr_atoms) +real(PREC), intent(out) :: nndist(Nr_atoms,Max_Nr_Neigh), nnRx(Nr_atoms,Max_Nr_Neigh) +real(PREC), intent(out) :: nnRy(Nr_atoms,Max_Nr_Neigh), nnRz(Nr_atoms,Max_Nr_Neigh) + +integer :: i,j,k,l,m,t,nx,ny,nz,ss,cell,type(10*Nr_atoms),Nskin,N, NNtmp +integer :: head(Nr_atoms*Nr_atoms), list(10*Nr_atoms), tmp(Nr_atoms), cnt, cnt2, cct +real(PREC) :: Lx,Ly,Lz,Tx,Ty,Tz,RR(3),TT(3),dist,dLx,dLy,dLz + +N = Nr_atoms +Lx = LBox(1) +Ly = LBox(2) +Lz = LBox(3) ! Dimensions of periodic BC +nx = floor(Lx/Rcut) +ny = floor(Ly/Rcut) +nz = floor(Lz/Rcut) ! Division into # cell boxes: nx, ny, nz +Rx(1:Nr_atoms) = R_X(1:Nr_atoms) !+Lx +Ry(1:Nr_atoms) = R_Y(1:Nr_atoms) !+Ly +Rz(1:Nr_atoms) = R_Z(1:Nr_atoms) !+Lz + +nnStruct = ZERO +nrnnStruct = ZERO +if ((min(nx,ny,nz).lt.3).or.(Nr_atoms.lt.80)) then +!if (min(nx,ny,nz).lt.3) then + +!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k,l,m,ss,RR,TT,Tx,Ty,Tz,dist,tmp,cnt,cnt2) + do i = 1,N + cnt = 0 + tmp = ZERO + RR(1) = Rx(i) + RR(2) = Ry(i) + RR(3) = Rz(i) + do m = 1,N + do j = -1,1 + do k = -1,1 + do l = -1,1 + Tx = Rx(m)+j*Lx ! Search all neigbors within a single translation (multiple translations could be necessary for small systems! + Ty = Ry(m)+k*Ly + Tz = Rz(m)+l*Lz + TT(1) = Tx + TT(2) = Ty + TT(3) = Tz + dist = norm2(RR-TT) + !if ((dist.lt.Rcut).and.(dist.gt.1e-12)) then ! Neighbors within Rcut inlcuidng translated atoms in the "skin" + if ((dist < Rcut)) then + cnt = cnt + 1 + nndist(i,cnt) = dist + nnRx(i,cnt) = Tx + nnRy(i,cnt) = Ty + nnRz(i,cnt) = Tz + nnType(i,cnt) = m ! Neigbor is number of original ordering number m in the box that might have been stranslated to the skin + tmp(m) = m + endif + enddo + enddo + enddo + enddo + nrnnlist(i) = cnt + cnt2 = 0 + do ss = 1,N + if (tmp(ss).gt.0) then ! Includes only neighbors in the box within Rcut (without the skin) + cnt2 = cnt2 + 1 + nnStruct(i,cnt2) = ss + endif + enddo + nrnnStruct(i) = cnt2 + enddo +!$OMP END PARALLEL DO + +else + + head = ZERO ! Linked list that keeps track of all atoms in the nx*ny*nz small boxes + list = ZERO ! + do i = 1,N + cell = 1 + floor(nx*Rx(i)/Lx) + floor(ny*Ry(i)/Ly)*nx + floor(nz*Rz(i)/Lz)*nx*ny + list(i) = head(cell) + head(cell) = i + type(i) = i + enddo + + !%%% And now add a skin or surface buffer to account for periodic BC, all 26 of them! + cnt = 0 + do i = 1,nx*ny ! All boxes in the first (z=0) layer + t = head(i) + do while (t.gt.0) ! and all atoms of this first layer + cnt = cnt + 1 + Rx(N+cnt) = Rx(t) + Ry(N+cnt) = Ry(t) + Rz(N+cnt) = Rz(t)+Lz ! Add skin atoms with coordinates translated by Lz + type(N+cnt) = t + t = list(t) + enddo + enddo + do i = 1,nx*ny*nz,nx ! All boxes in another (x=0) layer + t = head(i) + do while (t.gt.0) ! and all atoms in that layer + cnt = cnt + 1 + Rx(N+cnt) = Rx(t)+Lx ! Add skin atoms with coordinates translated by Lx + Ry(N+cnt) = Ry(t) + Rz(N+cnt) = Rz(t) + type(N+cnt) = t + t = list(t) + enddo + enddo + do i = 1,nx*ny*nz,nx*ny ! Continue ... + do k = i,i+nx-1 + t = head(k) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t) + Ry(N+cnt) = Ry(t)+Ly + Rz(N+cnt) = Rz(t) + type(N+cnt) = t + t = list(t) + enddo + enddo + enddo + cct = 0 + do i = nx*ny*(nz-1)+1,nx*ny*nz + t = head(i) + do while (t.gt.0) + cnt = cnt + 1 + cct = cct + 1 + Rx(N+cnt) = Rx(t) + Ry(N+cnt) = Ry(t) + Rz(N+cnt) = Rz(t)-Lz + type(N+cnt) = t + t = list(t) + enddo + enddo + do i = nx,nx*ny*nz,nx + t = head(i) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t)-Lx + Ry(N+cnt) = Ry(t) + Rz(N+cnt) = Rz(t) + type(N+cnt) = t + t = list(t) + enddo + enddo + do i = nx*(ny-1)+1,nx*ny*nz,nx*ny + do k = i,i+nx-1 + t = head(k) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t) + Ry(N+cnt) = Ry(t)-Ly + Rz(N+cnt) = Rz(t) + type(N+cnt) = t + t = list(t) + enddo + enddo + enddo + do i = 1,nx + t = head(i) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t) + Ry(N+cnt) = Ry(t)+Ly + Rz(N+cnt) = Rz(t)+Lz + type(N+cnt) = t + t = list(t) + enddo + enddo + do i = nx*(ny-1)+1,nx*(ny-1)+nx + t = head(i) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t) + Ry(N+cnt) = Ry(t)-Ly + Rz(N+cnt) = Rz(t)+Lz + type(N+cnt) = t + t = list(t) + enddo + enddo + do i = nx*ny*(nz-1)+1,nx*ny*(nz-1)+nx + t = head(i) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t) + Ry(N+cnt) = Ry(t)+Ly + Rz(N+cnt) = Rz(t)-Lz + type(N+cnt) = t + t = list(t) + enddo + enddo + do i = nx*ny*(nz-1)+nx*(ny-1)+1,nx*ny*(nz-1)+nx*(ny-1)+nx + t = head(i) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t) + Ry(N+cnt) = Ry(t)-Ly + Rz(N+cnt) = Rz(t)-Lz + type(N+cnt) = t + t = list(t) + enddo + enddo + do i = 1,nx*ny,nx + t = head(i) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t)+Lx + Ry(N+cnt) = Ry(t) + Rz(N+cnt) = Rz(t)+Lz + type(N+cnt) = t + t = list(t) + enddo + enddo + do i = nx*ny*(nz-1)+1,nx*ny*nz,nx + t = head(i) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t)+Lx + Ry(N+cnt) = Ry(t) + Rz(N+cnt) = Rz(t)-Lz + type(N+cnt) = t + t = list(t) + enddo + enddo + do i = nx*ny*(nz-1)+nx,nx*ny*nz,nx + t = head(i) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t)-Lx + Ry(N+cnt) = Ry(t) + Rz(N+cnt) = Rz(t)-Lz + type(N+cnt) = t + t = list(t) + enddo + enddo + do i = nx,nx*ny,nx + t = head(i) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t)-Lx + Ry(N+cnt) = Ry(t) + Rz(N+cnt) = Rz(t)+Lz + type(N+cnt) = t + t = list(t) + enddo + enddo + do i = 1,nx*ny*nz,nx*ny + t = head(i) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t)+Lx + Ry(N+cnt) = Ry(t)+Ly + Rz(N+cnt) = Rz(t) + type(N+cnt) = t + t = list(t) + enddo + enddo + do i = nx*(ny-1)+1,nx*ny*nz,nx*ny + t = head(i) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t)+Lx + Ry(N+cnt) = Ry(t)-Ly + Rz(N+cnt) = Rz(t) + type(N+cnt) = t + t = list(t) + enddo + enddo + do i = nx*(ny-1)+nx,nx*ny*nz,nx*ny + t = head(i) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t)-Lx + Ry(N+cnt) = Ry(t)-Ly + Rz(N+cnt) = Rz(t) + type(N+cnt) = t + t = list(t) + enddo + enddo + do i = nx,nx*ny*nz,nx*ny + t = head(i) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t)-Lx + Ry(N+cnt) = Ry(t)+Ly + Rz(N+cnt) = Rz(t) + type(N+cnt) = t + t = list(t) + enddo + enddo + t = head(1) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t)+Lx + Ry(N+cnt) = Ry(t)+Ly + Rz(N+cnt) = Rz(t)+Lz + type(N+cnt) = t + t = list(t) + enddo + t = head(nx) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t)-Lx + Ry(N+cnt) = Ry(t)+Ly + Rz(N+cnt) = Rz(t)+Lz + type(N+cnt) = t + t = list(t) + enddo + t = head(nx*(ny-1)+1) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t)+Lx + Ry(N+cnt) = Ry(t)-Ly + Rz(N+cnt) = Rz(t)+Lz + type(N+cnt) = t + t = list(t) + enddo + t = head(nx*(ny-1)+nx) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t)-Lx + Ry(N+cnt) = Ry(t)-Ly + Rz(N+cnt) = Rz(t)+Lz + type(N+cnt) = t + t = list(t) + enddo + t = head(nx*ny*(nz-1)+1) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t)+Lx + Ry(N+cnt) = Ry(t)+Ly + Rz(N+cnt) = Rz(t)-Lz + type(N+cnt) = t + t = list(t) + enddo + t = head(nx*ny*(nz-1)+nx) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t)-Lx + Ry(N+cnt) = Ry(t)+Ly + Rz(N+cnt) = Rz(t)-Lz + type(N+cnt) = t + t = list(t) + enddo + t = head(nx*ny*(nz-1)+nx*(ny-1)+1) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t)+Lx + Ry(N+cnt) = Ry(t)-Ly + Rz(N+cnt) = Rz(t)-Lz + type(N+cnt) = t + t = list(t) + enddo + t = head(nx*ny*nz) + do while (t.gt.0) + cnt = cnt + 1 + Rx(N+cnt) = Rx(t)-Lx + Ry(N+cnt) = Ry(t)-Ly + Rz(N+cnt) = Rz(t)-Lz + type(N+cnt) = t + t = list(t) + enddo + Nskin = cnt + + !! And now create a list for everything including the Skin/buffer layer +! [max(Rz),min(Rz)] + dLx = Lx/nx + dLy = Ly/ny + dLz = Lz/nz + Rx = Rx+dLx + Ry = Ry+dLy + Rz = Rz+dLz ! Shift to avoid negative coordinates + Lx = Lx + 2*dLx + Ly = Ly + 2*dLy + Lz = Lz + 2*dLz + nx = nx+2 + ny = ny+2 + nz = nz+2 + head = ZERO + list = ZERO + do i = 1,N+Nskin + cell = 1 + floor(nx*Rx(i)/Lx) + floor(ny*Ry(i)/Ly)*nx + floor(nz*Rz(i)/Lz)*nx*ny + list(i) = head(cell) + head(cell) = i + enddo + + do i = 1,N ! Go through all atoms + cnt = 0 + cnt2 = 0 + do j = -1,1 ! Translate position to neighboring small boxes + do k = -1,1 + do l = -1,1 + Tx = Rx(i)+j*dLx + Ty = Ry(i)+k*dLy + Tz = Rz(i)+l*dLz + cell = 1 + floor(nx*Tx/Lx) + floor(ny*Ty/Ly)*nx + floor(nz*Tz/Lz)*nx*ny ! and extract all atoms in those small + t = head(cell) ! neighbor boxes ... + do while (t.gt.0) + RR(1) = Rx(i) - Rx(t) + RR(2) = Ry(i) - Ry(t) + RR(3) = Rz(i) - Rz(t) + dist = norm2(RR) +! if (i == 70) then +! write(*,*) ' dist = ', i,dist +! endif + if (dist.lt.Rcut) then ! All atoms including the skin within Rcut + cnt = cnt + 1 + nndist(i,cnt) = dist + nnRx(i,cnt) = Rx(t)-dLx ! Coordinates without the shift + nnRy(i,cnt) = Ry(t)-dLy + nnRz(i,cnt) = Rz(t)-dLz + nnType(i,cnt) = type(t) + if (t.le.N) then ! Keeps track of atoms within the original box without the skin + cnt2 = cnt2 + 1 + nnStruct(i,cnt2) = type(t) + endif + endif + t = list(t) + enddo + enddo + enddo + enddo + nrnnlist(i) = cnt + nrnnStruct(i) = cnt2 +! nrnnStruct(i) = cnt + enddo +endif + +end subroutine nearestneighborlist diff --git a/LATTEQEQ_prntchrg/src/openfiles_mod.F90 b/LATTEQEQ_prntchrg/src/openfiles_mod.F90 new file mode 100644 index 00000000000..71def024cb1 --- /dev/null +++ b/LATTEQEQ_prntchrg/src/openfiles_mod.F90 @@ -0,0 +1,71 @@ +!> Module to handle input output files. +!! +MODULE OPENFILES_MOD + + IMPLICIT NONE + + PRIVATE + + PUBLIC :: GET_FILE_UNIT, OPEN_FILE, OPEN_FILE_TO_READ + +CONTAINS + + !> Returns a unit number that is not in use. + !! \param io_max Maximum units to search. + !! \param get_file_unit Unit return to use for the file. + !! + INTEGER FUNCTION GET_FILE_UNIT(IO_MAX) + IMPLICIT NONE + INTEGER :: IO_MAX, IO, M, IOSTAT + LOGICAL :: OPENED + + M = IO_MAX ; IF (M < 1) M = 97 + DO IO = M,1,-1 + INQUIRE (UNIT=IO, OPENED=OPENED, IOSTAT=IOSTAT) + IF(IOSTAT.NE.0) CYCLE + IF(.NOT.OPENED) EXIT + END DO + GET_FILE_UNIT = IO + + END FUNCTION GET_FILE_UNIT + + !> Opens a file to write. + !! \param io Unit for the file. + !! \param name Name of the file. + !! + SUBROUTINE OPEN_FILE(IO,NAME) + IMPLICIT NONE + CHARACTER(LEN=*) :: NAME + CHARACTER(100) :: IO_NAME + INTEGER :: IO + + IO=GET_FILE_UNIT(100) + IO_NAME=TRIM(NAME) + OPEN(IO,FILE=IO_NAME) + + END SUBROUTINE OPEN_FILE + + !> Opens a file to read. + !! \param io Unit for the file. + !! \param name Name of the file. + !! + SUBROUTINE OPEN_FILE_TO_READ(IO,NAME) + IMPLICIT NONE + CHARACTER(LEN=*) :: NAME + CHARACTER(100) :: IO_NAME + INTEGER :: IO + LOGICAL :: EXISTS + + IO=GET_FILE_UNIT(100) + IO_NAME=TRIM(NAME) + + INQUIRE(FILE=IO_NAME, EXIST=EXISTS) + IF(.NOT.EXISTS)THEN + WRITE(*,*)"FILE ",IO_NAME,"DOES NOT EXIST ..." + STOP + ENDIF + OPEN(IO,FILE=IO_NAME,STATUS="OLD") + + END SUBROUTINE OPEN_FILE_TO_READ + +END MODULE OPENFILES_MOD diff --git a/LATTEQEQ_prntchrg/src/qeq_parameters.F90 b/LATTEQEQ_prntchrg/src/qeq_parameters.F90 new file mode 100644 index 00000000000..583f898c9f3 --- /dev/null +++ b/LATTEQEQ_prntchrg/src/qeq_parameters.F90 @@ -0,0 +1,97 @@ +module qeq_parameters + + IMPLICIT NONE + + ! ev = 1.602e-19 J + ! K = 1.38xe-23 J/K + ! mass = 1.67262192e-27 Kg + ! E_ket = mv^2 = kg * (m/s)^2 = 1.672e-27 au * (ang/fs)^2 e10 J + ! = 1.672au * (ang/fs) e-17/1.602e-19 eV + ! = 167.xx / 1.602xx eV + ! + ! Force = kg*m/s = 1/1.6605e-27 au * 1.0e-5 ang/fs + ! = J/m = 1.602e-19 ev/e10 ang + ! 1.602e-29 ev/ang, F/m -> 1.602/1.6605 e-2, (ev/ang/au) + + ! mv^2 = J = kg * (m/s)^2 = kg * (ang/fs) * e-20 + ! mv^2 = kg * (ang/fs) * e-20 / 1.602e-19 + + integer, parameter :: PREC = 8 + real(PREC), parameter :: F2V = 0.01602176487D0/1.660548782D0 ! + real(PREC), parameter :: MVV2KE = 166.0538782D0/1.602176487D0 ! + real(PREC), parameter :: KE2T = 1.D0/0.000086173435D0 ! ev to Kelvin + CHARACTER(LEN = 1000) :: OUTFILE = "log.latte" + real(PREC) :: qeq_xi(300) + + real(PREC) :: Coeff(7), C0, C1, C2, C3, C4, C5, C6, kappa, Time, EKIN, Energy + integer :: HDIM, Nocc + + character(1) :: PairPotType1(10), PairPotType2(10) + real(PREC) :: LBox(3), COULCUT + real(PREC) :: SCF_ERR + real(PREC) :: Coulomb_Force_Real_I(3), Coulomb_Pot_Real_I + real(PREC) :: proj_tmp, proj_tmp2 + real(PREC) :: First, lambda, temp2, temp, RMSE, Fel, Temperature + real(PREC) :: ERep, ECoul,ECoul_exact, EBand, EEnt, EPOT + +logical :: exact_solution, LATTEINEXISTS +logical :: printcharges +logical :: printpot +integer :: KK0FREQ + +character(10), allocatable :: ATELE(:) +integer, allocatable :: H_INDEX_START(:), H_INDEX_END(:), NrOrb(:) +integer, allocatable :: nrnnlist(:), nnType(:,:) +integer, allocatable :: nnStruct(:,:), nrnnStruct(:) +real(PREC), allocatable :: RX(:), RY(:), RZ(:), q(:), qx(:), qqx(:), qqqx(:) +real(PREC), allocatable :: Znuc(:), Mnuc(:), Hubbard_U(:), Xi(:), bb(:) +real(PREC), allocatable :: CC(:,:), AA(:,:), xx(:) +real(PREC), allocatable :: AAI(:,:), KK(:,:) +real(PREC), allocatable :: nndist(:,:), nnRx(:,:) +real(PREC), allocatable :: nnRy(:,:), nnRz(:,:), Coulomb_Pot_k(:) +real(PREC), allocatable :: vi(:,:), v(:), q_tmp(:), dq_dv(:) +real(PREC), allocatable :: fi(:,:), vK(:),vJ(:) +real(PREC), allocatable :: dr(:), IdentRes(:), II(:,:) +real(PREC), allocatable :: OO(:,:),MM(:,:) +real(PREC), allocatable :: Coulomb_Pot_Real(:), Coulomb_Force_Real(:,:) +real(PREC), allocatable :: Coulomb_Force_k(:,:), Coulomb_Pot(:), Coulomb_Force(:,:) +real(PREC), allocatable :: JJ(:,:), KK0(:,:), DD(:,:) +real(PREC), allocatable :: gq(:), KRes(:), S_Ent, VV(:), PairForces(:,:) +real(PREC), allocatable :: SKForce(:,:), FPUL(:,:), FSCOUL(:,:), FTOT(:,:) +real(PREC), allocatable :: n(:),n_0(:),n_1(:),n_2(:),n_3(:),n_4(:) +real(PREC), allocatable :: n_5(:), n_6(:) +real(PREC), allocatable :: VX(:), VY(:), VZ(:) +real(PREC), allocatable :: dn2dt2(:), Res(:), K0Res(:) + +real(PREC) :: alpha, beta, mu0, mu1 +real(PREC), allocatable :: D_atomic(:), H0(:,:), H(:,:), H1(:,:) +real(PREC), allocatable :: D0(:,:), D(:,:) +real(PREC), allocatable :: S(:,:), Z(:,:), X(:,:), Y(:,:) +real(PREC), allocatable :: HOrth(:,:) +real(PREC), allocatable :: dSx(:,:), dSy(:,:), dSz(:,:) +real(PREC), allocatable :: dHx(:,:), dHy(:,:), dHz(:,:) +real(PREC), allocatable :: QQ(:,:), ee(:), Fe_vec(:) ! Eigenvectors, eigenvalues and Fermi occupation +real(PREC), allocatable :: Coulomb_Pot_Exact(:) !! ANDERS NEW FEB 9 2023 + +real(PREC) :: PotCoef(16,10) + +integer :: VERBOSE + +! qeq_params = 0.D0 + + contains + + subroutine get_qeq_params() + implicit none + + qeq_xi = 0.01D0 + + qeq_xi(1) = 0.13D0 ! H electron negativity + qeq_xi(16) = -3.5D0 ! O + qeq_xi(238) = 0.6 ! U + + end subroutine + + + +end module qeq_parameters diff --git a/LATTEQEQ_prntchrg/subscript b/LATTEQEQ_prntchrg/subscript new file mode 100644 index 00000000000..1da20b8e41f --- /dev/null +++ b/LATTEQEQ_prntchrg/subscript @@ -0,0 +1,15 @@ +#!/bin/tcsh +##### These lines are for Moab +# predict the duration of the job +#MSUB -l walltime=16:00:00 +# +# request resources: two nodes +# with 4 PEs each +#MSUB -l nodes=1:ppn=16 +# + +module load pgi +setenv OMP_NUM_THREADS 16 +./LATTE_DOUBLE >> NM_therm.dat + + diff --git a/LATTEQEQ_prntchrg/tests/0scf.dat b/LATTEQEQ_prntchrg/tests/0scf.dat new file mode 100644 index 00000000000..f07c23bdc2a --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/0scf.dat @@ -0,0 +1,28 @@ + 24 + 6.26700 0.00000 0.00000 + 0.00000 6.26700 0.00000 + 0.00000 0.00000 6.26700 +O 3.08800 3.70000 3.12400 +H 4.05800 3.70000 3.12400 +H 2.76400 3.13200 3.84100 +O 2.47000 0.39000 1.36000 +H 1.54000 0.37000 1.73000 +H 2.48000 0.00000 0.44000 +O 1.99300 0.41700 5.25000 +H 2.39300 1.32700 5.16000 +H 0.99300 0.49700 5.31000 +O 2.05300 6.09700 3.48000 +H 2.12300 5.20700 3.02000 +H 1.11300 0.17000 3.40000 +O 4.90000 5.37700 2.14000 +H 5.51000 6.17700 2.18000 +H 3.95000 5.68700 2.21000 +O 0.92000 3.82700 0.56000 +H 0.00000 3.54700 0.27000 +H 1.23000 4.59700 0.00000 +O 0.89000 2.03700 3.41000 +H 0.72000 2.86700 2.87000 +H 1.79000 1.66700 3.19000 +O 4.45000 4.61700 5.43000 +H 4.75000 3.89700 4.81000 +H 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/tests/2scf.dat b/LATTEQEQ_prntchrg/tests/2scf.dat new file mode 100644 index 00000000000..f07c23bdc2a --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/2scf.dat @@ -0,0 +1,28 @@ + 24 + 6.26700 0.00000 0.00000 + 0.00000 6.26700 0.00000 + 0.00000 0.00000 6.26700 +O 3.08800 3.70000 3.12400 +H 4.05800 3.70000 3.12400 +H 2.76400 3.13200 3.84100 +O 2.47000 0.39000 1.36000 +H 1.54000 0.37000 1.73000 +H 2.48000 0.00000 0.44000 +O 1.99300 0.41700 5.25000 +H 2.39300 1.32700 5.16000 +H 0.99300 0.49700 5.31000 +O 2.05300 6.09700 3.48000 +H 2.12300 5.20700 3.02000 +H 1.11300 0.17000 3.40000 +O 4.90000 5.37700 2.14000 +H 5.51000 6.17700 2.18000 +H 3.95000 5.68700 2.21000 +O 0.92000 3.82700 0.56000 +H 0.00000 3.54700 0.27000 +H 1.23000 4.59700 0.00000 +O 0.89000 2.03700 3.41000 +H 0.72000 2.86700 2.87000 +H 1.79000 1.66700 3.19000 +O 4.45000 4.61700 5.43000 +H 4.75000 3.89700 4.81000 +H 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/tests/MDcontroller.0scf b/LATTEQEQ_prntchrg/tests/MDcontroller.0scf new file mode 100644 index 00000000000..825e3a7c92c --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/MDcontroller.0scf @@ -0,0 +1,20 @@ +MAXITER= 20 +UDNEIGH= 1 +DT= 0.25 +TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM +DUMPFREQ= 250 +RSFREQ= 500 +WRTFREQ= 1 +TOINITTEMP5= 1 +THERMPER= 500 +THERMRUN= 50000 +NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 +PTARGET= 0.0 NPTTYPE= ISO +SHOCKON= 0 +SHOCKSTART= 100000 +SHOCKDIR= 1 +UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 +MDADAPT= 0 +GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 + + diff --git a/LATTEQEQ_prntchrg/tests/MDcontroller.fullscf b/LATTEQEQ_prntchrg/tests/MDcontroller.fullscf new file mode 100644 index 00000000000..825e3a7c92c --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/MDcontroller.fullscf @@ -0,0 +1,20 @@ +MAXITER= 20 +UDNEIGH= 1 +DT= 0.25 +TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM +DUMPFREQ= 250 +RSFREQ= 500 +WRTFREQ= 1 +TOINITTEMP5= 1 +THERMPER= 500 +THERMRUN= 50000 +NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 +PTARGET= 0.0 NPTTYPE= ISO +SHOCKON= 0 +SHOCKSTART= 100000 +SHOCKDIR= 1 +UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 +MDADAPT= 0 +GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 + + diff --git a/LATTEQEQ_prntchrg/tests/MDcontroller.opt b/LATTEQEQ_prntchrg/tests/MDcontroller.opt new file mode 100644 index 00000000000..f89dc9570ce --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/MDcontroller.opt @@ -0,0 +1,18 @@ +MAXITER= 5000 +UDNEIGH= 25 +DT= 0.25 +TEMPERATURE= 300.00 RNDIST= GAUSSIAN SEEDINIT= UNIFORM +DUMPFREQ= 250 +RSFREQ= 500 +WRTFREQ= 25 +TOINITTEMP5= 1 +THERMPER= 500 +THERMRUN= 50000 +NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 +PTARGET= 0.0 NPTTYPE= ISO +SHOCKON= 0 +SHOCKSTART= 100000 +SHOCKDIR= 1 +UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 +MDADAPT= 0 +GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 diff --git a/LATTEQEQ_prntchrg/tests/MDcontroller.sp2 b/LATTEQEQ_prntchrg/tests/MDcontroller.sp2 new file mode 100644 index 00000000000..825e3a7c92c --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/MDcontroller.sp2 @@ -0,0 +1,20 @@ +MAXITER= 20 +UDNEIGH= 1 +DT= 0.25 +TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM +DUMPFREQ= 250 +RSFREQ= 500 +WRTFREQ= 1 +TOINITTEMP5= 1 +THERMPER= 500 +THERMRUN= 50000 +NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 +PTARGET= 0.0 NPTTYPE= ISO +SHOCKON= 0 +SHOCKSTART= 100000 +SHOCKDIR= 1 +UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 +MDADAPT= 0 +GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 + + diff --git a/LATTEQEQ_prntchrg/tests/MDcontroller.tableread b/LATTEQEQ_prntchrg/tests/MDcontroller.tableread new file mode 100644 index 00000000000..748f2285584 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/MDcontroller.tableread @@ -0,0 +1,18 @@ +MAXITER= 1 +UDNEIGH= 25 +DT= 0.25 +TEMPERATURE= 300.00 RNDIST= GAUSSIAN SEEDINIT= UNIFORM +DUMPFREQ= 250 +RSFREQ= 500 +WRTFREQ= 25 +TOINITTEMP5= 1 +THERMPER= 500 +THERMRUN= 50000 +NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 +PTARGET= 0.0 NPTTYPE= ISO +SHOCKON= 0 +SHOCKSTART= 100000 +SHOCKDIR= 1 +UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 +MDADAPT= 0 +GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 diff --git a/LATTEQEQ_prntchrg/tests/Makefile b/LATTEQEQ_prntchrg/tests/Makefile new file mode 100644 index 00000000000..b6b8b92ede3 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/Makefile @@ -0,0 +1,7 @@ +include ../makefile.CHOICES + +PPFLAGS = -DXSYEVD -D$(PRECISION)PREC -DGPU$(GPUOPT) -DDBCSR_$(DBCSR_OPT) -DMPI_$(MPIOPT) + +all: +# $(FC) $(FFLAGS) $(PPFLAGS) timer_cpu_time.f90 -o timer_cpu_time + $(FC) timer_cpu_time.f90 -o timer_cpu_time diff --git a/LATTEQEQ_prntchrg/tests/control.0scf.in b/LATTEQEQ_prntchrg/tests/control.0scf.in new file mode 100644 index 00000000000..f198e2f3c68 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/control.0scf.in @@ -0,0 +1,43 @@ + xControl= 1 + BASISTYPE= NONORTHO + SCLTYPE= EXP + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 + TSCALE= 1.0 + OCCERRLIMIT= 1.0E-9 TRACELIMIT= 1.0E-12 EPS= 1.0E-4 + OCCSTEPS= 0 diff --git a/LATTEQEQ_prntchrg/tests/control.fullscf.in b/LATTEQEQ_prntchrg/tests/control.fullscf.in new file mode 100644 index 00000000000..14296a6e7df --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/control.fullscf.in @@ -0,0 +1,43 @@ + xControl= 1 + BASISTYPE= NONORTHO + SCLTYPE= EXP + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 + TSCALE= 1.0 + OCCERRLIMIT= 1.0E-9 TRACELIMIT= 1.0E-12 EPS= 1.0E-4 + OCCSTEPS= 0 diff --git a/LATTEQEQ_prntchrg/tests/control.opt.in b/LATTEQEQ_prntchrg/tests/control.opt.in new file mode 100644 index 00000000000..72f80bd55b3 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/control.opt.in @@ -0,0 +1,43 @@ + xControl= 1 + BASISTYPE= NONORTHO + SCLTYPE= EXP + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 1 RELAXTYPE= SD MAXITER= 30 RLXFTOL= 0.00001 + MDON= 0 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 + TSCALE= 1.0 + OCCERRLIMIT= 1.0E-9 TRACELIMIT= 1.0E-12 EPS= 1.0E-4 + OCCSTEPS= 0 diff --git a/LATTEQEQ_prntchrg/tests/control.sp2.in b/LATTEQEQ_prntchrg/tests/control.sp2.in new file mode 100644 index 00000000000..44bc73f1167 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/control.sp2.in @@ -0,0 +1,43 @@ + xControl= 2 + BASISTYPE= NONORTHO + SCLTYPE= EXP + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 + TSCALE= 1.0 + OCCERRLIMIT= 1.0E-9 TRACELIMIT= 1.0E-12 EPS= 1.0E-4 + OCCSTEPS= 0 diff --git a/LATTEQEQ_prntchrg/tests/control.tableread.in b/LATTEQEQ_prntchrg/tests/control.tableread.in new file mode 100644 index 00000000000..1211b01cb09 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/control.tableread.in @@ -0,0 +1,40 @@ +xControl= 1 +BASISTYPE= NONORTHO +SCLTYPE= TABLE +DEBUGON= 0 +FERMIM= 6 +CGORLIB= 1 CGTOL= 1.0e-6 +KBT= 0.2 +NORECS= 1 +ENTROPYKIND= 1 +PPOTON= 2 VDWON= 0 +SPINON= 0 SPINTOL= 1.0e-4 +ELECTRO= 0 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 +COULACC= 1.0e-6 COULCUT= 10.0 COULR1= 500.0 +MAXSCF= 250 +BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL +FULLQCONV= 1 QITER= 1 +QMIX= 0.4 SPINMIX= 0.25 MDMIX= 0.4 +ORDERNMOL= 0 +SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 +MSPARSE= 3000 +LCNON= 0 LCNITER= 4 CHTOL= 0.01 +SKIN= 1.0 +RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 +MDON= 1 +PBCON= 1 +RESTART= 0 +CHARGE= 0 +XBO= 1 +XBODISON= 1 +XBODISORDER= 5 +NGPU= 2 +KON= 0 +COMPFORCE= 1 +DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 +PPFITON= 0 +ALLFITON= 0 +PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 +PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 +PARREP= 0 +ER= 1.0 diff --git a/LATTEQEQ_prntchrg/tests/dokernel1.dat b/LATTEQEQ_prntchrg/tests/dokernel1.dat new file mode 100644 index 00000000000..86aa42b1cae --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/dokernel1.dat @@ -0,0 +1,53 @@ + 49 + 12.11517 0.00000 0.00000 + 0.00000 12.11517 0.00000 + 0.00000 0.00000 12.11517 +H 10.04572 10.93423 11.08556 +N 12.10288 0.99669 11.11981 +C 11.17092 10.99880 10.76397 +H 11.67186 10.76055 11.85874 +H 11.34906 10.71243 8.97614 +O 0.37354 2.01436 11.47923 +C 11.69665 0.16748 10.43006 +O 8.71102 6.05319 9.10274 +N 9.18915 5.45054 5.77311 +O 9.17510 1.68631 8.54933 +H 8.29658 6.83405 9.49600 +H 9.61603 6.06570 9.44888 +H 6.10488 3.62598 5.87516 +O 10.11851 5.45853 5.09657 +C 0.53239 5.84391 8.17381 +H 2.25722 0.25377 3.46511 +H 11.79306 5.28798 8.33124 +N 1.46009 6.50189 8.42218 +H 5.28531 4.87250 8.65553 +O 11.33029 10.16163 9.73461 +H 2.71788 0.82073 3.58587 +C 6.23773 0.69434 8.39468 +H 4.91153 1.13750 4.09314 +O 5.24507 1.16898 8.65089 +N 4.25840 4.90954 8.45234 +H 3.33795 3.84657 9.41680 +O 3.60240 3.75959 8.29535 +H 4.19628 1.07574 4.20872 +C 7.24811 5.02003 1.48048 +H 9.57756 1.60008 7.71032 +O 7.57445 5.84586 0.71161 +O 7.06214 4.16020 2.08663 +H 5.77104 5.33263 5.03722 +N 10.62986 1.46186 6.21764 +O 8.25747 6.70989 3.60836 +H 9.71653 8.51623 11.54477 +N 0.58995 8.05186 0.18094 +H 7.48667 7.21350 3.26807 +H 9.26196 8.41641 10.94126 +O 5.91954 4.60886 5.72391 +O 1.46568 7.19021 11.97857 +C 12.04017 8.89344 0.57413 +C 3.23809 3.39773 0.68683 +N 3.91010 5.44763 9.82199 +H 3.32472 4.50142 0.65730 +O 3.78987 2.71808 1.60756 +H 2.66520 2.87693 12.01486 +H 4.06537 6.48305 9.92219 +O 3.03688 4.74392 10.35160 diff --git a/LATTEQEQ_prntchrg/tests/dokernel2.dat b/LATTEQEQ_prntchrg/tests/dokernel2.dat new file mode 100644 index 00000000000..86aa42b1cae --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/dokernel2.dat @@ -0,0 +1,53 @@ + 49 + 12.11517 0.00000 0.00000 + 0.00000 12.11517 0.00000 + 0.00000 0.00000 12.11517 +H 10.04572 10.93423 11.08556 +N 12.10288 0.99669 11.11981 +C 11.17092 10.99880 10.76397 +H 11.67186 10.76055 11.85874 +H 11.34906 10.71243 8.97614 +O 0.37354 2.01436 11.47923 +C 11.69665 0.16748 10.43006 +O 8.71102 6.05319 9.10274 +N 9.18915 5.45054 5.77311 +O 9.17510 1.68631 8.54933 +H 8.29658 6.83405 9.49600 +H 9.61603 6.06570 9.44888 +H 6.10488 3.62598 5.87516 +O 10.11851 5.45853 5.09657 +C 0.53239 5.84391 8.17381 +H 2.25722 0.25377 3.46511 +H 11.79306 5.28798 8.33124 +N 1.46009 6.50189 8.42218 +H 5.28531 4.87250 8.65553 +O 11.33029 10.16163 9.73461 +H 2.71788 0.82073 3.58587 +C 6.23773 0.69434 8.39468 +H 4.91153 1.13750 4.09314 +O 5.24507 1.16898 8.65089 +N 4.25840 4.90954 8.45234 +H 3.33795 3.84657 9.41680 +O 3.60240 3.75959 8.29535 +H 4.19628 1.07574 4.20872 +C 7.24811 5.02003 1.48048 +H 9.57756 1.60008 7.71032 +O 7.57445 5.84586 0.71161 +O 7.06214 4.16020 2.08663 +H 5.77104 5.33263 5.03722 +N 10.62986 1.46186 6.21764 +O 8.25747 6.70989 3.60836 +H 9.71653 8.51623 11.54477 +N 0.58995 8.05186 0.18094 +H 7.48667 7.21350 3.26807 +H 9.26196 8.41641 10.94126 +O 5.91954 4.60886 5.72391 +O 1.46568 7.19021 11.97857 +C 12.04017 8.89344 0.57413 +C 3.23809 3.39773 0.68683 +N 3.91010 5.44763 9.82199 +H 3.32472 4.50142 0.65730 +O 3.78987 2.71808 1.60756 +H 2.66520 2.87693 12.01486 +H 4.06537 6.48305 9.92219 +O 3.03688 4.74392 10.35160 diff --git a/LATTEQEQ_prntchrg/tests/dorbitals.dat b/LATTEQEQ_prntchrg/tests/dorbitals.dat new file mode 100644 index 00000000000..5c19386b71e --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/dorbitals.dat @@ -0,0 +1,10 @@ +6 + 20.000000000 0.000000000 0.000000000 + 0.000000000 20.000000000 0.000000000 + 0.000000000 0.000000000 20.000000000 +O -2.390222 0.634650 -0.888145 +Ti 1.284329 0.421604 0.246620 +O -0.341095 0.360305 1.166522 +Ti -1.284266 -0.421533 -0.246495 +O 0.341110 -0.360064 -1.166481 +O 2.390017 -0.635103 0.887729 diff --git a/LATTEQEQ_prntchrg/tests/dorbitals.params/bondints.nonortho b/LATTEQEQ_prntchrg/tests/dorbitals.params/bondints.nonortho new file mode 100644 index 00000000000..eb03ecee4da --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/dorbitals.params/bondints.nonortho @@ -0,0 +1,27 @@ +Noints= 25 +E1 E2 Kind H0 B1 B2 B3 B4 R0 R1 Rcut H0 B1 B2 B3 B4 R0 R1 Rcut +Ti Ti sss -2.014346 -0.512149 -0.586447 -0.122758 0.065319 2.720000 6.00 6.50 0.181350 -1.120796 -0.430359 -0.060812 0.019518 2.720000 5.00 5.50 +Ti Ti sps 2.066792 -0.138419 -1.037413 0.600279 -0.169187 2.720000 6.00 6.50 -0.276932 -0.816697 -0.569450 -0.024272 0.028899 2.720000 5.00 5.50 +Ti Ti sds -1.098311 -1.028983 -0.680607 1.324709 -0.744002 2.720000 6.00 6.50 0.076633 -1.108537 -0.507380 0.899415 -0.682781 2.720000 5.00 5.50 +Ti Ti ppp -0.980181 -0.665697 -0.783117 -0.145722 0.094330 2.720000 6.00 6.50 0.120136 -1.516645 -0.403153 -0.032732 0.008737 2.720000 5.00 5.50 +Ti Ti pps 1.091555 2.276293 -3.577880 1.780633 -0.341512 2.720000 6.00 6.50 -0.376468 -0.505554 -0.725320 0.482071 -0.219625 2.720000 5.00 5.50 +Ti Ti pdp 0.754400 -1.078784 0.311332 -0.591467 -0.916342 2.720000 6.00 6.50 -0.056490 -1.470603 -0.211035 -0.229962 -0.308511 2.720000 5.00 5.50 +Ti Ti pds -1.375774 -0.398687 -1.514891 1.501984 -0.522707 2.720000 6.00 6.50 0.116422 -0.784228 -1.096231 1.326887 -0.579370 2.720000 5.00 5.50 +Ti Ti dds -0.939982 -1.559641 -0.040307 0.002265 -0.042996 2.720000 6.00 6.50 0.056863 -1.772749 -1.592682 -0.090251 0.165735 2.720000 5.00 5.50 +Ti Ti ddp 0.567721 -3.468585 -3.718420 -2.924922 -0.741635 2.720000 6.00 6.50 -0.032765 -2.243485 -1.667862 -1.711976 -0.645792 2.720000 5.00 5.50 +Ti Ti ddd -0.095601 -2.883178 -0.717520 -0.467436 -0.084259 2.720000 6.00 6.50 0.004539 -2.837470 -0.398395 -0.135755 -0.036138 2.720000 5.00 5.50 +Ti O sss -5.350551 -1.437907 -0.492292 0.243404 -0.176163 1.990000 5.00 5.50 0.173813 -1.468085 -0.655318 0.083547 -0.033832 1.990000 4.00 4.50 +Ti O sps 3.184924 -0.841555 -1.578982 2.139679 -0.979956 1.990000 5.00 5.50 -0.146707 -0.914411 -1.318591 1.642663 -0.846822 1.990000 4.00 4.50 +Ti O ppp -1.663451 -1.497919 0.302864 0.064599 -0.941090 1.990000 5.00 5.50 0.083379 -1.731869 -0.427236 0.110367 -0.113603 1.990000 4.00 4.50 +Ti O pps 3.999069 0.067653 -2.599724 2.279932 -0.725679 1.990000 5.00 5.50 -0.219766 -0.307932 -2.294978 2.208665 -0.783783 1.990000 4.00 4.50 + O Ti sss -5.350551 -1.437907 -0.492292 0.243404 -0.176163 1.990000 5.00 5.50 0.173813 -1.468085 -0.655318 0.083547 -0.033832 1.990000 4.00 4.50 + O Ti sps 8.779145 -1.167434 -0.546921 0.318767 -0.183083 1.990000 5.00 5.50 -0.303105 -1.185345 -0.628210 0.131270 -0.067641 1.990000 4.00 4.50 + O Ti sds -3.672781 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O O ppp -3.678362 -2.810469 -0.026830 -0.072713 -0.101615 1.260000 3.50 4.00 0.113836 -2.714326 -0.538002 0.081137 -0.065843 1.260000 2.50 3.00 + O O pps 9.334886 -1.881405 -0.382739 1.483253 -1.198937 1.260000 3.50 4.00 -0.285397 -1.256025 -2.063037 2.977578 -1.716500 1.260000 2.50 3.00 diff --git a/LATTEQEQ_prntchrg/tests/dorbitals.params/electrons.dat b/LATTEQEQ_prntchrg/tests/dorbitals.params/electrons.dat new file mode 100644 index 00000000000..c146c79dd00 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/dorbitals.params/electrons.dat @@ -0,0 +1,4 @@ +Noelem= 2 +Element basis Numel Es Ep Ed Ef Mass HubbardU Wss Wpp Wdd Wff + O sp 6.0 -23.91426 -9.03777 0.00000 0.0 16.01 14.23986 0.0 0.0 0.0 0.0 +Ti sd 4.0 -4.42437 -1.48135 -4.41686 0.0 47.88 9.65950 0.0 0.0 0.0 0.0 diff --git a/LATTEQEQ_prntchrg/tests/dorbitals.params/ppots.nonortho b/LATTEQEQ_prntchrg/tests/dorbitals.params/ppots.nonortho new file mode 100644 index 00000000000..1eed9a97b01 --- /dev/null +++ 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0.00000 0.00000 6.26700 +O 3.08800 3.70000 3.12400 +H 4.05800 3.70000 3.12400 +H 2.76400 3.13200 3.84100 +O 2.47000 0.39000 1.36000 +H 1.54000 0.37000 1.73000 +H 2.48000 0.00000 0.44000 +O 1.99300 0.41700 5.25000 +H 2.39300 1.32700 5.16000 +H 0.99300 0.49700 5.31000 +O 2.05300 6.09700 3.48000 +H 2.12300 5.20700 3.02000 +H 1.11300 0.17000 3.40000 +O 4.90000 5.37700 2.14000 +H 5.51000 6.17700 2.18000 +H 3.95000 5.68700 2.21000 +O 0.92000 3.82700 0.56000 +H 0.00000 3.54700 0.27000 +H 1.23000 4.59700 0.00000 +O 0.89000 2.03700 3.41000 +H 0.72000 2.86700 2.87000 +H 1.79000 1.66700 3.19000 +O 4.45000 4.61700 5.43000 +H 4.75000 3.89700 4.81000 +H 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/tests/fullscf.etemp.dat b/LATTEQEQ_prntchrg/tests/fullscf.etemp.dat new file mode 100644 index 00000000000..f07c23bdc2a --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/fullscf.etemp.dat @@ -0,0 +1,28 @@ + 24 + 6.26700 0.00000 0.00000 + 0.00000 6.26700 0.00000 + 0.00000 0.00000 6.26700 +O 3.08800 3.70000 3.12400 +H 4.05800 3.70000 3.12400 +H 2.76400 3.13200 3.84100 +O 2.47000 0.39000 1.36000 +H 1.54000 0.37000 1.73000 +H 2.48000 0.00000 0.44000 +O 1.99300 0.41700 5.25000 +H 2.39300 1.32700 5.16000 +H 0.99300 0.49700 5.31000 +O 2.05300 6.09700 3.48000 +H 2.12300 5.20700 3.02000 +H 1.11300 0.17000 3.40000 +O 4.90000 5.37700 2.14000 +H 5.51000 6.17700 2.18000 +H 3.95000 5.68700 2.21000 +O 0.92000 3.82700 0.56000 +H 0.00000 3.54700 0.27000 +H 1.23000 4.59700 0.00000 +O 0.89000 2.03700 3.41000 +H 0.72000 2.86700 2.87000 +H 1.79000 1.66700 3.19000 +O 4.45000 4.61700 5.43000 +H 4.75000 3.89700 4.81000 +H 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/tests/fullscf.kon.dat b/LATTEQEQ_prntchrg/tests/fullscf.kon.dat new file mode 100644 index 00000000000..f07c23bdc2a --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/fullscf.kon.dat @@ -0,0 +1,28 @@ + 24 + 6.26700 0.00000 0.00000 + 0.00000 6.26700 0.00000 + 0.00000 0.00000 6.26700 +O 3.08800 3.70000 3.12400 +H 4.05800 3.70000 3.12400 +H 2.76400 3.13200 3.84100 +O 2.47000 0.39000 1.36000 +H 1.54000 0.37000 1.73000 +H 2.48000 0.00000 0.44000 +O 1.99300 0.41700 5.25000 +H 2.39300 1.32700 5.16000 +H 0.99300 0.49700 5.31000 +O 2.05300 6.09700 3.48000 +H 2.12300 5.20700 3.02000 +H 1.11300 0.17000 3.40000 +O 4.90000 5.37700 2.14000 +H 5.51000 6.17700 2.18000 +H 3.95000 5.68700 2.21000 +O 0.92000 3.82700 0.56000 +H 0.00000 3.54700 0.27000 +H 1.23000 4.59700 0.00000 +O 0.89000 2.03700 3.41000 +H 0.72000 2.86700 2.87000 +H 1.79000 1.66700 3.19000 +O 4.45000 4.61700 5.43000 +H 4.75000 3.89700 4.81000 +H 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/tests/fullscf.npt.dat b/LATTEQEQ_prntchrg/tests/fullscf.npt.dat new file mode 100644 index 00000000000..f07c23bdc2a --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/fullscf.npt.dat @@ -0,0 +1,28 @@ + 24 + 6.26700 0.00000 0.00000 + 0.00000 6.26700 0.00000 + 0.00000 0.00000 6.26700 +O 3.08800 3.70000 3.12400 +H 4.05800 3.70000 3.12400 +H 2.76400 3.13200 3.84100 +O 2.47000 0.39000 1.36000 +H 1.54000 0.37000 1.73000 +H 2.48000 0.00000 0.44000 +O 1.99300 0.41700 5.25000 +H 2.39300 1.32700 5.16000 +H 0.99300 0.49700 5.31000 +O 2.05300 6.09700 3.48000 +H 2.12300 5.20700 3.02000 +H 1.11300 0.17000 3.40000 +O 4.90000 5.37700 2.14000 +H 5.51000 6.17700 2.18000 +H 3.95000 5.68700 2.21000 +O 0.92000 3.82700 0.56000 +H 0.00000 3.54700 0.27000 +H 1.23000 4.59700 0.00000 +O 0.89000 2.03700 3.41000 +H 0.72000 2.86700 2.87000 +H 1.79000 1.66700 3.19000 +O 4.45000 4.61700 5.43000 +H 4.75000 3.89700 4.81000 +H 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/tests/fullscf.nvt.dat b/LATTEQEQ_prntchrg/tests/fullscf.nvt.dat new file mode 100644 index 00000000000..f07c23bdc2a --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/fullscf.nvt.dat @@ -0,0 +1,28 @@ + 24 + 6.26700 0.00000 0.00000 + 0.00000 6.26700 0.00000 + 0.00000 0.00000 6.26700 +O 3.08800 3.70000 3.12400 +H 4.05800 3.70000 3.12400 +H 2.76400 3.13200 3.84100 +O 2.47000 0.39000 1.36000 +H 1.54000 0.37000 1.73000 +H 2.48000 0.00000 0.44000 +O 1.99300 0.41700 5.25000 +H 2.39300 1.32700 5.16000 +H 0.99300 0.49700 5.31000 +O 2.05300 6.09700 3.48000 +H 2.12300 5.20700 3.02000 +H 1.11300 0.17000 3.40000 +O 4.90000 5.37700 2.14000 +H 5.51000 6.17700 2.18000 +H 3.95000 5.68700 2.21000 +O 0.92000 3.82700 0.56000 +H 0.00000 3.54700 0.27000 +H 1.23000 4.59700 0.00000 +O 0.89000 2.03700 3.41000 +H 0.72000 2.86700 2.87000 +H 1.79000 1.66700 3.19000 +O 4.45000 4.61700 5.43000 +H 4.75000 3.89700 4.81000 +H 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/tests/fullscf.rspace.dat b/LATTEQEQ_prntchrg/tests/fullscf.rspace.dat new file mode 100644 index 00000000000..95c907448e8 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/fullscf.rspace.dat @@ -0,0 +1,10 @@ + 6 + 6.26700 0.00000 0.00000 + 0.00000 6.26700 0.00000 + 0.00000 0.00000 6.26700 +O 3.08800 3.70000 3.12400 +H 4.05800 3.70000 3.12400 +H 2.76400 3.13200 3.84100 +O 2.47000 0.39000 1.36000 +H 1.54000 0.37000 1.73000 +H 2.48000 0.00000 0.44000 diff --git a/LATTEQEQ_prntchrg/tests/fullscf.spin.dat b/LATTEQEQ_prntchrg/tests/fullscf.spin.dat new file mode 100644 index 00000000000..f07c23bdc2a --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/fullscf.spin.dat @@ -0,0 +1,28 @@ + 24 + 6.26700 0.00000 0.00000 + 0.00000 6.26700 0.00000 + 0.00000 0.00000 6.26700 +O 3.08800 3.70000 3.12400 +H 4.05800 3.70000 3.12400 +H 2.76400 3.13200 3.84100 +O 2.47000 0.39000 1.36000 +H 1.54000 0.37000 1.73000 +H 2.48000 0.00000 0.44000 +O 1.99300 0.41700 5.25000 +H 2.39300 1.32700 5.16000 +H 0.99300 0.49700 5.31000 +O 2.05300 6.09700 3.48000 +H 2.12300 5.20700 3.02000 +H 1.11300 0.17000 3.40000 +O 4.90000 5.37700 2.14000 +H 5.51000 6.17700 2.18000 +H 3.95000 5.68700 2.21000 +O 0.92000 3.82700 0.56000 +H 0.00000 3.54700 0.27000 +H 1.23000 4.59700 0.00000 +O 0.89000 2.03700 3.41000 +H 0.72000 2.86700 2.87000 +H 1.79000 1.66700 3.19000 +O 4.45000 4.61700 5.43000 +H 4.75000 3.89700 4.81000 +H 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/tests/fullscf.vdw.dat b/LATTEQEQ_prntchrg/tests/fullscf.vdw.dat new file mode 100644 index 00000000000..f07c23bdc2a --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/fullscf.vdw.dat @@ -0,0 +1,28 @@ + 24 + 6.26700 0.00000 0.00000 + 0.00000 6.26700 0.00000 + 0.00000 0.00000 6.26700 +O 3.08800 3.70000 3.12400 +H 4.05800 3.70000 3.12400 +H 2.76400 3.13200 3.84100 +O 2.47000 0.39000 1.36000 +H 1.54000 0.37000 1.73000 +H 2.48000 0.00000 0.44000 +O 1.99300 0.41700 5.25000 +H 2.39300 1.32700 5.16000 +H 0.99300 0.49700 5.31000 +O 2.05300 6.09700 3.48000 +H 2.12300 5.20700 3.02000 +H 1.11300 0.17000 3.40000 +O 4.90000 5.37700 2.14000 +H 5.51000 6.17700 2.18000 +H 3.95000 5.68700 2.21000 +O 0.92000 3.82700 0.56000 +H 0.00000 3.54700 0.27000 +H 1.23000 4.59700 0.00000 +O 0.89000 2.03700 3.41000 +H 0.72000 2.86700 2.87000 +H 1.79000 1.66700 3.19000 +O 4.45000 4.61700 5.43000 +H 4.75000 3.89700 4.81000 +H 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/tests/get_cov b/LATTEQEQ_prntchrg/tests/get_cov new file mode 100755 index 00000000000..bf97c41d717 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/get_cov @@ -0,0 +1,3 @@ +#!/bin/bash + +tail -1 coverage.dat | sed 's/Lines executed:/ /g' diff --git a/LATTEQEQ_prntchrg/tests/latte.0scf.in b/LATTEQEQ_prntchrg/tests/latte.0scf.in new file mode 100644 index 00000000000..314e852d5f2 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.0scf.in @@ -0,0 +1,72 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= 20 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 1 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 + MDADAPT= 0 + GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + diff --git a/LATTEQEQ_prntchrg/tests/latte.2scf.in b/LATTEQEQ_prntchrg/tests/latte.2scf.in new file mode 100644 index 00000000000..aaed7578236 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.2scf.in @@ -0,0 +1,72 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 2 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= 20 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 1 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 + MDADAPT= 0 + GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + diff --git a/LATTEQEQ_prntchrg/tests/latte.dftbu.in b/LATTEQEQ_prntchrg/tests/latte.dftbu.in new file mode 100644 index 00000000000..c78e74eb833 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.dftbu.in @@ -0,0 +1,82 @@ +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + PARAMPATH= './TBparam-new' + SCLTYPE= TABLE + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 1.0 + NORECS= 5 # rank for DM update + ENTROPYKIND= 1 + PPOTON= 2 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-8 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 0 + QMIX= 0.05 SPINMIX= 0.05 MDMIX= 0.05 + #QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 + DFTBU= T # turn on DFTB+U + S_DFTB_U= 0.0 # U parameter for s orbital + P_DFTB_U= 1.0 # U parameter for p orbital + D_DFTB_U= 0.0 # U parameter for d orbital + F_DFTB_U= 0.0 # U parameter for f orbital + #DOKERNEL= T +} + +MDCONTROL{ +MAXITER= 300 +UDNEIGH= 1 +DT= 1.0 +TEMPERATURE= 1.0e-10 RNDIST= GAUSSIAN SEEDINIT= UNIFORM +DUMPFREQ= 250 +RSFREQ= 500 +WRTFREQ= 1 +TOINITTEMP5= 1 +THERMPER= 500 +THERMRUN= 50000 +NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 +PTARGET= 0.0 NPTTYPE= ISO +SHOCKON= 0 +SHOCKSTART= 100000 +SHOCKDIR= 1 +UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 +MDADAPT= 0 +GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + +MIXER{ + Verbose= 10 + MPulay= 5 + MixCoeff= 0.01 + MixerType= Pulay + #MixerType= PulayLinear + MixerON= T +} + diff --git a/LATTEQEQ_prntchrg/tests/latte.dokernel1.in b/LATTEQEQ_prntchrg/tests/latte.dokernel1.in new file mode 100644 index 00000000000..6fa09e666ed --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.dokernel1.in @@ -0,0 +1,89 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it's present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. +#To get a full description of these keywords please see: +## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + KBT= 0.5 + VERBOSE= 10 + ENTROPYKIND= 1 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_QTOL= 1.0e-5 + MAXSCF= 200 + BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 0 + QMIX= 0.1 SPINMIX= 0.25 MDMIX= 0.25 + SPARSEON= 0 THRESHOLDON= 0 NUMTHRESH= 1.0e-5 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 100 + RELAX= 0 RELAXTYPE= SD MAXITER= 100000 RLXFTOL= 0.0000001 + SKIN= 1.0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + KON= 0 + DOKERNEL= T + KERNELSCHEME= 1 + NORECS= 3 + SAVEKERNEL= F + READKERNEL= F +} + +#Controls for QMD (if using lammps MAXITER must be set to -1) +MDCONTROL{ + MAXITER= 20 + WRTFREQ= 1 + RSFREQ= 10000 + RSLEVEL= 3 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM + DUMPFREQ= 250 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 +} + +MIXER{ + MixerType= Pulay + Verbose= 3 + MPulay= 10 + MixCoeff= 0.01 + MixerON= T + } + + SP2{ + MDim= -1 + MinSP2Iter= 10 + MaxSP2Iter= 100 + Verbose= 10 + NumThresh= 1.0e-10 + SP2Tol= 1.0E-006 + SP2Conv= REL + Flavor= Alg2 + } + + ZSP{ + MDim= -1 + Verbose= 10 + NumthreshI= 1.0e-8 + NumthreshF= 1.0e-5 + #BMLType= Ellpack + BMLType= Dense + ZSP= F + } + + diff --git a/LATTEQEQ_prntchrg/tests/latte.dokernel2.in b/LATTEQEQ_prntchrg/tests/latte.dokernel2.in new file mode 100644 index 00000000000..e45cec09022 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.dokernel2.in @@ -0,0 +1,89 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it's present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. +#To get a full description of these keywords please see: +## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + KBT= 0.5 + VERBOSE= 10 + ENTROPYKIND= 1 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_QTOL= 1.0e-5 + MAXSCF= 200 + BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 0 + QMIX= 0.1 SPINMIX= 0.25 MDMIX= 0.25 + SPARSEON= 0 THRESHOLDON= 0 NUMTHRESH= 1.0e-5 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 100 + RELAX= 0 RELAXTYPE= SD MAXITER= 100000 RLXFTOL= 0.0000001 + SKIN= 1.0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + KON= 0 + DOKERNEL= T + KERNELSCHEME= 2 + NORECS= 3 + SAVEKERNEL= F + READKERNEL= F +} + +#Controls for QMD (if using lammps MAXITER must be set to -1) +MDCONTROL{ + MAXITER= 20 + WRTFREQ= 1 + RSFREQ= 10000 + RSLEVEL= 3 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM + DUMPFREQ= 250 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 +} + +MIXER{ + MixerType= Pulay + Verbose= 3 + MPulay= 10 + MixCoeff= 0.01 + MixerON= T + } + + SP2{ + MDim= -1 + MinSP2Iter= 10 + MaxSP2Iter= 100 + Verbose= 10 + NumThresh= 1.0e-10 + SP2Tol= 1.0E-006 + SP2Conv= REL + Flavor= Alg2 + } + + ZSP{ + MDim= -1 + Verbose= 10 + NumthreshI= 1.0e-8 + NumthreshF= 1.0e-5 + #BMLType= Ellpack + BMLType= Dense + ZSP= F + } + + diff --git a/LATTEQEQ_prntchrg/tests/latte.dorbitals.in b/LATTEQEQ_prntchrg/tests/latte.dorbitals.in new file mode 100644 index 00000000000..923e974de4a --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.dorbitals.in @@ -0,0 +1,43 @@ + +CONTROL{ + PARAMPATH= "tests/dorbitals.params" + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.2 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 500 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 1 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 0 + PBCON= 0 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} diff --git a/LATTEQEQ_prntchrg/tests/latte.dorbitals.out b/LATTEQEQ_prntchrg/tests/latte.dorbitals.out new file mode 100644 index 00000000000..900e9718d0a --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.dorbitals.out @@ -0,0 +1,4740 @@ + # # LATTE started at : 12: 4 on 6/ 8/2018 + + # WARNING: variable VERBOSE= is missing. I will use a default value instead ... + # WARNING: variable MIXER= is missing. I will use a default value instead ... + # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ... + # WARNING: variable FREEZE= is missing. I will use a default value instead ... + # WARNING: variable LIBINIT= is missing. I will use a default value instead ... + + + ############### PARAMETERS USED FOR THIS RUN ################ + # CONTROL{ + # xControl= 1 + # DEBUGON= 0 + # FERMIM= 6 + # CGORLIB= 1 + # NORECS= 1 + # ENTROPYKIND= 1 + # PPOTON= 1 + # VDWON= 0 + # SPINON= 0 + # ELECTRO= 1 + # ELECMETH= 0 + # MAXSCF= 500 + # MINSP2ITER= 22 + # FULLQCONV= 0 + # QITER= 0 + # ORDERNMOL= 0 + # SPARSEON= 0 + # THRESHOLDON= 1 + # FILLINSTOP= 100 + # BLKSZ= 4 + # MSPARSE= 3000 + # LCNON= 0 + # LCNITER= 4 + # RELAX= 1 + # MAXITER= 100 + # MDON= 0 + # PBCON= 0 + # RESTART= 0 + # CHARGE= 0 + # XBO= 1 + # XBODISON= 1 + # XBODISORDER= 5 + # NGPU= 2 + # KON= 0 + # COMPFORCE= 1 + # DOSFIT= 0 + # INTS2FIT= 1 + # NFITSTEP= 5000 + # QFIT= 0 + # PPFITON= 0 + # ALLFITON= 0 + # PPSTEP= 500 + # BISTEP= 500 + # PP2FIT= 2 + # BINT2FIT= 6 + # PPNMOL= 10 + # PPNGEOM= 200 + # PARREP= 0 + # VERBOSE= 1 + # MIXER= 0 + # RESTARTLIB= 0 + # FREEZE= 0 + # CGTOL= 9.9999999999999995E-007 + # KBT= 0.20000000000000001 + # SPINTOL= 1.0000000000000000E-004 + # ELEC_ETOL= 1.0000000000000000E-003 + # ELEC_QTOL= 1.0000000000000000E-004 + # COULACC= 9.9999999999999995E-007 + # COULCUT= -500.00000000000000 + # COULR1= 500.00000000000000 + # BREAKTOL= 9.9999999999999998E-013 + # QMIX= 0.25000000000000000 + # SPINMIX= 0.25000000000000000 + # MDMIX= 0.25000000000000000 + # NUMTHRESH= 9.9999999999999995E-007 + # CHTOL= 1.0000000000000000E-002 + # SKIN= 1.0000000000000000 + # RLXFTOL= 1.0000000000000001E-005 + # BETA= 1000.0000000000000 + # MCSIGMA= 0.20000000000000001 + # PPBETA= 1000.0000000000000 + # PPSIGMA= 1.0000000000000000E-002 + # ER= 1.0000000000000000 + # JobName=MyJob + # BASISTYPE=NONORTHO + # SP2CONV=REL + # RELAXTYPE=SD + # PARAMPATH=TiO2.params + # COORDSFILE=Ti2O4.dat + # LIBINIT= F + # } + + #FYI: d or f orbitals detected so we're using the + #slower, general SK expansions + ZSP{ } + + WARNING: variable BMLType= is missing. I will use a default value instead ... + WARNING: variable Verbose= is missing. I will use a default value instead ... + WARNING: variable NFirst= is missing. I will use a default value instead ... + WARNING: variable NRefI= is missing. I will use a default value instead ... + WARNING: variable NRefF= is missing. I will use a default value instead ... + WARNING: variable MDim= is missing. I will use a default value instead ... + WARNING: variable NumthreshI= is missing. I will use a default value instead ... + WARNING: variable NumthreshF= is missing. I will use a default value instead ... + WARNING: variable ZSP= is missing. I will use a default value instead ... + WARNING: variable Int= is missing. I will use a default value instead ... + + + ############### Parameters used for this run ################ + Verbose= 0 + NFirst= 10 + NRefI= 3 + NRefF= 1 + MDim= -1 + NumthreshI= 9.9999999392252903E-009 + NumthreshF= 9.9999997473787516E-006 + BMLType=Dense + ZSP= F + Int= T + + IGENX = 1 + Time for S diag = 5.00000000E+00 ms +# Iteration Max. Force Total Energy Pressure + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 6.3554712065649790 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.93974826882736295 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.11923892538608860 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.1879244520923158E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.7887612409412972E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.6456389912493705E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7979762188780057E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.5512528858517847E-005 + 1 2.89860 -35.0931399273 0.07 + IGENX = 2 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 6.4354611341572463 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.94945692602150755 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.12245847580288105 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.1806748616102545E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.6992446359873652E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0420550740912802E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.6988118565675059E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.3500893548300539E-005 + 2 2.68137 -35.1356675068 0.06 + IGENX = 3 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 6.5067028815304289 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.95716544968804096 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.12488750389687930 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.1677885020651932E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.5910332643723795E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 6.4881131351313126E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.6066349745236241E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.1742112704892236E-005 + 3 2.48339 -35.1714981385 0.05 + IGENX = 4 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 6.5702573136443725 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.96326535161136762 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.12670266628292626 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.1519151031464512E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.4717331379707792E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 5.9931236364119123E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.5208420613999074E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.0196271454386849E-005 + 4 2.30276 -35.2018662152 0.04 + IGENX = 5 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 6.6270336326671702 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.96806853906405921 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.12804504219861723 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.1347782676053084E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.3470237378687715E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 5.6812558011598568E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.4407121836002013E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8825463972804712E-005 + 5 2.13778 -35.2277665920 0.04 + IGENX = 6 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 1.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 6.6778128547652136 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97182346356622129 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.12902601902148314 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.1174628164896570E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.2211269560580300E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 5.4161437583205574E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.3656377455839586E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7598073220936872E-005 + 6 1.98700 -35.2500036997 0.03 + IGENX = 7 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 6.7232767264075708 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97472833272066706 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.12973278747334094 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.1006214930211820E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.0971498300337306E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 5.1679764989764898E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.2951989343545911E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.6489718886458782E-005 + 7 1.84911 -35.2692299462 0.02 + IGENX = 8 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 6.7640111263160652 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97694169321827706 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13023313652873036 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.0846204499645693E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.9773396375438752E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.9376594221467451E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.2291536969510908E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.5482595006388600E-005 + 8 1.72299 -35.2859758888 0.02 + IGENX = 9 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 6.8005102924383536 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97859079919024550 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13057947177349094 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.0696398613351152E-002 + SCF ITER = 5 + Time for ORTHOMYH = 1.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.8632772550672989E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.7254684133213321E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1673937403433587E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.4564183904886008E-005 + 9 1.60753 -35.3006740546 0.01 + IGENX = 10 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 6.8332191984502337 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97977818072826139 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13081209820638429 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.0557424255513546E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.7560261688358576E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.5312465961944159E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1098935721520764E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.3725873695580315E-005 + 10 1.50182 -35.3136778337 0.01 + IGENX = 11 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 6.8625290573485334 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98058678138657362 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13096185788785897 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.0429193052356021E-002 + SCF ITER = 5 + Time for ORTHOMYH = 1.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.6562488835802931E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.3545389817117863E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0566655093635635E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.2961728897198377E-005 + 11 1.40502 -35.3252765298 0.01 + IGENX = 12 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 6.8887853640312180 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98108397288905935 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13105222589770282 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.0311204376250780E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.5642987849884289E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.1946869843184631E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0077254139317926E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.2267505547502999E-005 + 12 1.31640 -35.3357074015 0.00 + IGENX = 13 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 6.9122944959177186 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98132469559090718 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13110096346882671 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.0202741547868275E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.4802931153383732E-003 + SCF ITER = 6 + Time for ORTHOMYH = 1.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.0508964212832010E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 9.6306973280002595E-005 + 13 1.23536 -35.3455367054 -0.00 + IGENX = 14 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 6.9333346438939705 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98135825243386532 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13112106755716213 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.0103019714740489E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.4041547951073614E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.9222700757668427E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 9.2265464707308453E-005 + 14 1.16107 -35.3541672250 -0.00 + IGENX = 15 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 6.9521428004438386 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98121623028969296 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13112285459549655 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.0011188071454966E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.3357071714136266E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.8078948152520109E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 8.8641155735702526E-005 + 15 1.09311 -35.3621183641 -0.01 + IGENX = 16 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 6.9689372673639163 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98092926392997049 + SCF ITER = 3 + Time for ORTHOMYH = 1.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13111366501179345 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9926448549256293E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2746642860502773E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.7068238393095365E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 8.5422940719226403E-005 + 16 1.03094 -35.3694990681 -0.01 + IGENX = 17 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 6.9839140581216608 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98052267011574434 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13109883735824290 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9848054962760098E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2206742655640497E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.6181104474181103E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 8.2596213364816151E-005 + 17 0.974099 -35.3763992320 -0.01 + IGENX = 18 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 6.9972495645548261 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98001741995111213 + SCF ITER = 3 + Time for ORTHOMYH = 1.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13108218805336325 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9775323723877358E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.1733424183564285E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.5408239533724073E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 8.0143424658341011E-005 + 18 0.922153 -35.3828930996 -0.01 + IGENX = 19 + Time for S diag = 1.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0091028232875621 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97943091825588768 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13106638318750241 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9707636689131114E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.1322492587684270E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.4740614085021493E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.8044731791404587E-005 + 19 0.874701 -35.3890420425 -0.01 + IGENX = 20 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0196174544387731 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97877763157996422 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13105322600400615 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9644439446129702E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.0969644109232197E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.4169560035307578E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.6278656404804579E-005 + 20 0.831369 -35.3948968350 -0.01 + IGENX = 21 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0289233304450258 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97806959695301554 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13104387855665012 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9585237165475888E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.0670571830209159E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.3686828335000030E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.4822706689015028E-005 + 21 0.791814 -35.4004995209 -0.02 + IGENX = 22 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0371380212766370 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97731683619316156 + SCF ITER = 3 + Time for ORTHOMYH = 1.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13103903203039780 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9529589346134801E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.0421044576575129E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.3284625551749381E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.3653928475136965E-005 + 22 0.755716 -35.4058849453 -0.02 + IGENX = 23 + Time for S diag = 1.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0443680532495279 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97652769503409131 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13103903705875142 + SCF ITER = 4 + Time for ORTHOMYH = 1.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9477104266923506E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.0216964359218723E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2955633978182242E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.2749374451341886E-005 + 23 0.722777 -35.4110820147 -0.02 + IGENX = 24 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0507100114998353 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97570912207422467 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13104400290472773 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9427433602058564E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.0054406745454454E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2693018893592551E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.2086487926337206E-005 + 24 0.711095 -35.4161147337 -0.02 + IGENX = 25 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0562515105434764 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97486689928441650 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13105387244388411 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9380267444505828E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.9929647748189181E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2490425714470916E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.1643403408816475E-005 + 25 0.710363 -35.4210030577 -0.02 + IGENX = 26 + Time for S diag = 1.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0610720528593340 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97400583329410684 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13106847838337332 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9335329842462778E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.9839180227686501E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2341969907240253E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.1399171612362977E-005 + 26 0.709167 -35.4257635959 -0.02 + IGENX = 27 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0652437918620752 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97312991473839860 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13108758496492534 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9292374867619699E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.9779722160738764E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2242221276879146E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.1333920388494398E-005 + 27 0.707529 -35.4304101904 -0.02 + IGENX = 28 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0688322127671155 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97224245144597354 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13111091848556877 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9251183196195343E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.9748218718763653E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2186184410432084E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.1428956780472674E-005 + 28 0.705475 -35.4349543928 -0.02 + IGENX = 29 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0718967425405692 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97287264434329912 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13113818923367759 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9211559147371715E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.9741839724908292E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2169276653887247E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.1666826569449782E-005 + 29 0.703033 -35.4394058580 -0.02 + IGENX = 30 + Time for S diag = 1.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0744912982602219 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97474770399933464 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13116910687765615 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9173328128553768E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.9757973716568742E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2187304480096879E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.2031333789190910E-005 + 30 0.700229 -35.4437726674 -0.02 + IGENX = 31 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0766647816974144 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97643467643415272 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13120339089792621 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9136334422043877E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.9794219581186221E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2236438997207406E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.2507534135124452E-005 + 31 0.697091 -35.4480615963 -0.02 + IGENX = 32 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0784615266880495 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97795288210060405 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13124077729581307 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9100439264951863E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.9848376585418501E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2313191607402647E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.3081704278554760E-005 + 32 0.693644 -35.4522783337 -0.02 + IGENX = 33 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0799217048474858 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.97931986103784485 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13128102254067886 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9065519168534939E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 2.9918433333449013E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2414389665402776E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.3741296973572901E-005 + 33 0.689915 -35.4564276638 -0.02 + IGENX = 34 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0810816943443902 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98055152381776778 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13132390550136841 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9031464439660528E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.0002556164644423E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2537152972578198E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.4474883887898358E-005 + 34 0.685925 -35.4605136150 -0.02 + IGENX = 35 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0819744157594453 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98166228988884763 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13136922793161299 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8998177866956678E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.0099077343394010E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2678871156427425E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.5272092613154484E-005 + 35 0.681697 -35.4645395837 -0.02 + IGENX = 36 + Time for S diag = 1.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0826296384829206 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98266521456702405 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13141681394954641 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8965573544842962E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.0206483269729079E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2837182047129598E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.6123538345296282E-005 + 36 0.677252 -35.4685084352 -0.02 + IGENX = 37 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0830742606249730 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98357210575371323 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13146650884439359 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8933575813582126E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.0323402952809886E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.3009951247092717E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.7020753290080179E-005 + 37 0.672608 -35.4724225883 -0.02 + IGENX = 38 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0833325650183969 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98439363131615609 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13151817746118744 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8902118296273862E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.0448596858509980E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.3195252954582033E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.7956119566846560E-005 + 38 0.667782 -35.4762840841 -0.02 + IGENX = 39 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0834264535609783 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98513941794552373 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13157170234630144 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8871143019714709E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.0580946218643490E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.3391351837830374E-004 + SCF ITER = 7 + Time for ORTHOMYH = 1.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.8922799105152208E-005 + 39 0.662791 -35.4800946441 -0.02 + IGENX = 40 + Time for S diag = 1.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0833756618621795 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98581814220708219 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13162698179722687 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8840599607890973E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.0719442924693752E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.3596686413139842E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.9914669804614924E-005 + 40 0.657648 -35.4838557169 -0.02 + IGENX = 41 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0831979559276030 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98643761441806688 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13168392790688044 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8810444540042437E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.0863179958644515E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.3809853369953791E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 8.0926262445490948E-005 + 41 0.652367 -35.4875685189 -0.02 + IGENX = 42 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0829093124164633 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98700485590839682 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13174246467396988 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8780640466770415E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.1011342453686197E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.4029593194728758E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 8.1952702299270541E-005 + 42 0.646960 -35.4912340666 -0.02 + IGENX = 43 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0825240838355450 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98752617017178124 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13180252622393196 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8751155578945800E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.1163199341865955E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.4254776830439093E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 8.2989653836351707E-005 + 43 0.641437 -35.4948532046 -0.02 + IGENX = 44 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0820551498975286 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98800720835673794 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13186405516725941 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8721963025674637E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.1318095606744922E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.4484393418127146E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 8.4033270135064342E-005 + 44 0.635809 -35.4984266291 -0.02 + IGENX = 45 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0815140561411205 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98845302950880587 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13192700111222100 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8693040377287917E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.1475445119135692E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.4717539036821510E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 8.5080145045601796E-005 + 45 0.630084 -35.5019549075 -0.02 + IGENX = 46 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0809111408166787 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98886815593549771 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13199131933409058 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8664369131172309E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.1634724025730865E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.4953406425319855E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 8.6127270340186080E-005 + 46 0.624270 -35.5054384951 -0.02 + IGENX = 47 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0802556509417567 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98925662404260217 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13205696960305358 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8635934258264708E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.1795464667927487E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.5191275443369197E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 8.7171995676538216E-005 + 47 0.618375 -35.5088777498 -0.02 + IGENX = 48 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0795558483580017 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98962203095790668 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13212391516455801 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8607723786597252E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.1957250029985840E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.5430504478939362E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 8.8211992246511883E-005 + 48 0.612405 -35.5122729442 -0.02 + IGENX = 49 + Time for S diag = 1.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0788191065556596 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.98996757723476314 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13219212186011808 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8579728421500574E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2119708635980349E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.5670522573816310E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 8.9245218971023554E-005 + 49 0.606366 -35.5156242768 -0.02 + IGENX = 50 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0780519989652477 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99029610591545603 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13226155738166223 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8551941199375754E-002 + SCF ITER = 5 + Time for ORTHOMYH = 1.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2282509916877755E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.5910822282192445E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 9.0269893563976744E-005 + 50 0.600264 -35.5189318812 -0.02 + IGENX = 51 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0772603793706814 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99061013820903954 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13233219064439228 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8524357172329697E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2445359992953060E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.6150953106250938E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 9.1284464564300727E-005 + 51 0.594103 -35.5221958344 -0.02 + IGENX = 52 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0764494550464256 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99091190602682122 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13240399126795110 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8496973124915939E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2607997827948099E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.6390515614476149E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 9.2287586920147824E-005 + 52 0.587888 -35.5254161644 -0.02 + IGENX = 53 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0756238531812112 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99120338160410837 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13247692915229503 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8469787316944153E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2770191777868884E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.6629156126999352E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 9.3278099872695641E-005 + 53 0.581623 -35.5285928568 -0.02 + IGENX = 54 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0747876811128805 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99148630442020558 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13255097413790251 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8442799252628372E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.2931736439197890E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.6866561801174313E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 9.4255006373833439E-005 + 54 0.575312 -35.5317258608 -0.02 + IGENX = 55 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0739445808619337 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99176220562208561 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13262609573654638 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8416009475655803E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.3092449826509496E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.7102456314808130E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 9.5217456012486323E-005 + 55 0.568958 -35.5348150945 -0.02 + IGENX = 56 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0730977784207862 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99203243014118891 + SCF ITER = 3 + Time for ORTHOMYH = 12.000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13270226292756870 + SCF ITER = 4 + Time for ORTHOMYH = 20.000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8389419384866046E-002 + SCF ITER = 5 + Time for ORTHOMYH = 4.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.3252170820375904E-003 + SCF ITER = 6 + Time for ORTHOMYH = 2.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.7336595901749092E-004 + SCF ITER = 7 + Time for ORTHOMYH = 13.000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 9.6164728121683751E-005 + 56 0.562564 -35.5378604499 -0.02 + IGENX = 57 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0722501282261190 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99229815668303334 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13277944400398001 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8363031072348712E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.3410756893809124E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.7568765905560131E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 9.7096217878345215E-005 + 57 0.556134 -35.5408617976 -0.02 + IGENX = 58 + Time for S diag = 1.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0714041532115210 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99256041576042309 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13285760646560441 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8336847178624938E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.3568082040830172E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.7798777469377765E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 9.8011422464017173E-005 + 58 0.549670 -35.5438189907 -0.02 + IGENX = 59 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0705620808141756 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99282010593030190 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13293671694823317 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8310870768322052E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.3724034954173421E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.8026464732665577E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 9.8909930922208567E-005 + 59 0.543174 -35.5467318686 -0.02 + IGENX = 60 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0697258752823346 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99307800838165305 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13301674118333584 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8285105218988740E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.3878517386213280E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.8251682366935436E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 9.9791412693339687E-005 + 60 0.536649 -35.5496002610 -0.02 + IGENX = 61 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0688972666080003 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99333480002028041 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13309764398390200 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8259554125806376E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.4031442683843949E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.8474303185642711E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0065560854299882E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.6800470595046413E-005 + 61 0.530340 -35.5520143234 -0.02 + IGENX = 62 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0680660408842781 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99359065523096368 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13318121211138156 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8234221550334273E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.4183175359053797E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.8694565609365128E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0150259666885653E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.6979702698094457E-005 + 62 0.523702 -35.5547899120 -0.02 + IGENX = 63 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0672483569514242 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99384664409950263 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13326514139832191 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8209116565886196E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.4333076823448438E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.8911903632621314E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0233164950057549E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7151443523988341E-005 + 63 0.517057 -35.5575205073 -0.02 + IGENX = 64 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0664445915852108 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99410315108950997 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13334950509201637 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8184240933410090E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.4481123252281254E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.9126267347178167E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0314278710821245E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7315833738151820E-005 + 64 0.510404 -35.5602059437 -0.02 + IGENX = 65 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0656551708875810 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99436050676252963 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13343434849354097 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8159597058129417E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.4627288876450946E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.9337609070261292E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0393603863922962E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7473013993296593E-005 + 65 0.503741 -35.5628460559 -0.02 + IGENX = 66 + Time for S diag = 1.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0648805403117549 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99461899299201173 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13351969540755504 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8135187729771296E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.4771547476322162E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.9545884419317501E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0471144778156916E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7623127409716055E-005 + 66 0.497068 -35.5654406825 -0.02 + IGENX = 67 + Time for S diag = 1.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0641211432064548 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99487884770093782 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13360555314532840 + SCF ITER = 4 + Time for ORTHOMYH = 1.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8111015935600827E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.4913873409617713E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.9751052933506559E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0546907515696091E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7766319818590670E-005 + 67 0.490384 -35.5679896689 -0.02 + IGENX = 68 + Time for S diag = 1.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0633774058523358 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99514026917065035 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13369191639671507 + SCF ITER = 4 + Time for ORTHOMYH = 1.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8087084725108449E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.5054242324524809E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.9953078513044193E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0620900014968182E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7902740786557292E-005 + 68 0.483691 -35.5704928692 -0.02 + IGENX = 69 + Time for S diag = 1.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0626497273917312 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99540341995380199 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13377877021236140 + SCF ITER = 4 + Time for ORTHOMYH = 1.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8063397112687229E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.5192631591879353E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.0151929441772927E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0693132015293649E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8032543253998501E-005 + 69 0.476989 -35.5729501492 -0.02 + IGENX = 70 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0619384734049770 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99566843042244146 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13386609230418600 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8039956012187330E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.5329020587562265E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.0347578424182462E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0763615173758900E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8155883387271921E-005 + 70 0.470278 -35.5753613882 -0.02 + IGENX = 71 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0612439721652693 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99593540197677410 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13395385480563893 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8016764188877765E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.5463390820907881E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.0540002464040104E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0832362761992176E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8272920408568538E-005 + 71 0.463561 -35.5777264804 -0.02 + IGENX = 72 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0605665128249564 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99620440994143622 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13404202562653977 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7993824229436184E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.5595725988322169E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.0729182656074059E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0899389752883071E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8383815931999337E-005 + 72 0.456839 -35.5800453373 -0.01 + IGENX = 73 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0599063449683257 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99647550617216352 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13413056948952273 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7971138521981400E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.5726011966896731E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.0915104021138626E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0964712500349805E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8488733763755150E-005 + 73 0.450113 -35.5823178885 -0.01 + IGENX = 74 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0592636790999350 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99674872139519444 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13421944872224278 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7948709245341310E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.5854236763284142E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.1097755241126244E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1028348746100480E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8587838857220262E-005 + 74 0.443384 -35.5845440835 -0.01 + IGENX = 75 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0586386877516825 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99702406730285564 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13430862386765674 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7926538362289079E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.5980390430119247E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.1277128428196530E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1090317405326733E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8681297534017816E-005 + 75 0.436654 -35.5867238929 -0.01 + IGENX = 76 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 1.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0580315069703072 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99730153843096270 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13439805415257000 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7904627620575209E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.6104464984841877E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.1453218925069368E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1150638490531328E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8769276694696746E-005 + 76 0.429925 -35.5888573091 -0.01 + IGENX = 77 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0574422380193997 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99758111383165904 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13448769784803527 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7882978553449225E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.6226454314862711E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.1626025061042293E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1209332941453098E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8851943267506055E-005 + 77 0.423199 -35.5909443479 -0.01 + IGENX = 78 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0568709491745985 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99786275856721884 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13457751255148698 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7861592484875288E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.6346354083826027E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.1795548007877992E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1266422580513691E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.8929464406514107E-005 + 78 0.416476 -35.5929850489 -0.01 + IGENX = 79 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0563176775286163 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99814642504616868 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13466745540878922 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7840470536084618E-002 + SCF ITER = 5 + Time for ORTHOMYH = 1.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.6464161640737958E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.1961791504291357E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1321929920216078E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9002006275581351E-005 + 79 0.409760 -35.5949794764 -0.01 + IGENX = 80 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0557824307554320 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99843205420972980 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13475748328813231 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7819613631814724E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.6579875929014793E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.2124761807227351E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1375878222563696E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9069734604859612E-005 + 80 0.403051 -35.5969277202 -0.01 + IGENX = 81 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0552651887964233 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99871957659929822 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13484755292232897 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7799022510104678E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.6693497405636544E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.2284467444453355E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1428291236259547E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9132813848077301E-005 + 81 0.396352 -35.5988298961 -0.01 + IGENX = 82 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0547659054533316 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99900891330771247 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13493762102613815 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7778697729532889E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.6805027979740501E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.2440919161956803E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1479193246721753E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9191407020169304E-005 + 82 0.389664 -35.6006861464 -0.01 + IGENX = 83 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0542845098780669 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99929997683558525 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13502764439388959 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7758639679196553E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.6914470922897458E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.2594129742123954E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1528608951760777E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9245675634937953E-005 + 83 0.382990 -35.6024966403 -0.01 + IGENX = 84 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0538209079603007 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99959267186449852 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13511757998325113 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7738848587987022E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.7021830828952718E-003 + SCF ITER = 6 + Time for ORTHOMYH = 1.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.2744113948234297E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1576563486592750E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9295779637829025E-005 + 84 0.376330 -35.6042615740 -0.01 + IGENX = 85 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0533749836167923 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.99988689595471336 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13520738498903473 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7719324534140268E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.7127113544792589E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.2890888354274459E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1623082218981118E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9341876584699769E-005 + 85 0.369688 -35.6059811714 -0.01 + IGENX = 86 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0529465999891707 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0001825401847910 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13529701690967499 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7700067454038848E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.7230326129903402E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.3034471364677973E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1668190829583480E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9384121900722917E-005 + 86 0.363064 -35.6076556837 -0.01 + IGENX = 87 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0525356005607485 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0004794897335754 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13538643360777036 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7681077152170932E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.7331476797913821E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.3174883083285653E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1711915237921922E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9422669125523928E-005 + 87 0.356461 -35.6092853899 -0.01 + IGENX = 88 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0521418102001920 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0007776244199533 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13547559336564508 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7662353310130885E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.7430574881279766E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.3312145172197392E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1754281496412222E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9457668791078575E-005 + 88 0.349881 -35.6108705965 -0.01 + IGENX = 89 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0517650361440900 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0010768192028983 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13556445493854330 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7643895495175976E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.7527630799043532E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.3446280961806361E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1795315874274515E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9489269351025129E-005 + 89 0.343326 -35.6124116375 -0.01 + IGENX = 90 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0514050689247547 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0013769446499938 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13565297760495587 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7625703169189766E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.7622656009455024E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.3577315221032809E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1835044676167250E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9517616035469310E-005 + 90 0.336797 -35.6139088741 -0.01 + IGENX = 91 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0510616832566040 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0016778673775542 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13574112121440807 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7607775697102035E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.7715662975508213E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.3705274169031361E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1873494346359426E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9542851723786114E-005 + 91 0.330297 -35.6153626946 -0.01 + IGENX = 92 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0507346388832799 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0019794504706037 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13582884623461833 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7590112354683551E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.7806665146609131E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.3830185449811321E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1910691361527448E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9565116182507225E-005 + 92 0.323828 -35.6167735139 -0.01 + IGENX = 93 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0504236813972376 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0022815538809606 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13591611379496382 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7572712336184071E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.7895676909305287E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.3952078038678177E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1946662207262815E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9584546336159914E-005 + 93 0.317391 -35.6181417731 -0.01 + IGENX = 94 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0501285430369958 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0025840348106438 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13600288573182029 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7555574761657811E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.7982713572620730E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.4070982230098865E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.1981433402441510E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9601276120995159E-005 + 94 0.310989 -35.6194679392 -0.01 + IGENX = 95 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0498489434638811 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0028867480827193 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13608912462793876 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7538698683489340E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.8067791328947331E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.4186929557021859E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.2015031422552003E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9615436102515815E-005 + 95 0.304624 -35.6207525042 -0.01 + IGENX = 96 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0495845905270524 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0031895465001650 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13617479385503262 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7522083093161500E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.8150927226134890E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.4299952717113955E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.2047482682653321E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9627154083157183E-005 + 96 0.298297 -35.6219959848 -0.01 + IGENX = 97 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 1.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0493351810179954 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0034922811949929 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13625985761248383 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7505726927152909E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.8232139143363764E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.4410085638946217E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.2078813546056999E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9636554466406775E-005 + 97 0.292011 -35.6231989216 -0.01 + IGENX = 98 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 1.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0491004014168412 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0037948019683489 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13634428096400808 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7511246773995182E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.8311445760201845E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.4517363310081493E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.2109050277953060E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9643758537968292E-005 + 98 0.285768 -35.6243618780 -0.01 + IGENX = 99 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0488799286335784 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0040969576258436 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13642802987510594 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7528628809610425E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.8388866519782905E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.4621821788948246E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.2138219042279186E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9648884143186329E-005 + 99 0.279569 -35.6254854399 -0.01 + IGENX = 100 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0486734307461854 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0043985963037223 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13651107124631179 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7545688976028539E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.8464421613468858E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.4723498162385633E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.2166345880437746E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9652046173379567E-005 + 100 0.273417 -35.6265702147 -0.01 + IGENX = 101 + Time for S diag = 0.00000000E+00 ms + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + In GETDELTAQ ... + SCF ITER = 1 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 7.0484805677341811 + SCF ITER = 2 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.0046995657884104 + SCF ITER = 3 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 0.13659337294677176 + SCF ITER = 4 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.7562427448799711E-002 + SCF ITER = 5 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 3.8538131935444975E-003 + SCF ITER = 6 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 4.4822430460533802E-004 + SCF ITER = 7 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.2193456690545723E-004 + SCF ITER = 8 + Time for ORTHOMYH = 0.0000000000000000 + In BOEVECSPRG ... + In get_density_t ... + SCF error (MAXDQ) = 1.9653356095217234E-005 + 101 0.267313 -35.6276168298 -0.01 + IGENX = 102 + Time for S diag = 0.00000000E+00 ms +# Self-consistent charge transfer: on +# SCF tolerance = .100E-03 +# Using Ewald summation +# Coulomb accuracy = .100E-05 +# Real space cut-off for Ewald sum = 31.11 +# Diagonalization +# Using xSYEV for diaginalization +# KBT (in eV) = 0.20000000 +# Double precision arithmetic +# Using exact ln form for entropy +# Tr[ rho*H ] = -49.13884350 +# Pairwise energy = 15.64286012 +# Coulombic + onsite E = 2.13163344 +# Electron entropy TS = 0.00000000 +# Chemical potential = -6.40964378 +# Pressure (GPa) = -0.00851914 +# Total energy (zero K) = -35.62761683 + +# FREE ENERGY = -35.62761683 + +#checkP 8000.000000 -35.627617 0.000053 + +# Stress tensor (GPa) +# -0.270846962E-01 0.506084289E-02 -0.966023703E-02 +# 0.506084289E-02 0.313509221E-02 0.838334183E-03 +# -0.966023703E-02 0.838334183E-03 -0.160782867E-02 + + +# Eigenvalues XHX +# 1 0.00000000 0.120680018155E-13 o +# 2 0.00000000 0.120680018155E-13 o +# 3 0.00000000 0.120680018155E-13 o +# 4 0.00000000 0.120680018155E-13 o +# 5 0.00000000 0.120680018155E-13 o +# 6 0.00000000 0.120680018155E-13 o +# 7 0.00000000 0.120680018155E-13 o +# 8 0.00000000 0.120680018155E-13 o +# 9 0.00000000 0.120680018155E-13 o +# 10 0.00000000 0.120680018155E-13 o +# 11 0.00000000 0.120680018155E-13 o +# 12 0.00000000 0.120680018155E-13 o +# 13 0.00000000 0.120680018155E-13 o +# 14 0.00000000 0.120680018155E-13 o +# 15 0.00000000 0.120680018155E-13 o +# 16 0.00000000 0.120680018155E-13 o +# 17 0.00000000 0.120680018155E-13 o +# 18 0.00000000 0.120680018155E-13 o +# 19 0.00000000 0.120680018155E-13 o +# 20 0.00000000 0.120680018155E-13 o +# 21 0.00000000 0.120680018155E-13 o +# 22 0.00000000 0.120680018155E-13 o +# 23 0.00000000 0.120680018155E-13 o +# 24 0.00000000 0.120680018155E-13 o +# 25 0.00000000 0.120680018155E-13 o +# 26 0.00000000 0.120680018155E-13 o +# 27 0.00000000 0.120680018155E-13 o +# 28 0.00000000 0.120680018155E-13 o + +# Eigenvalues H +# 1 -32.69023466 1.00000000000 * +# 2 -28.14271870 1.00000000000 * +# 3 -26.35321504 1.00000000000 * +# 4 -26.20502684 1.00000000000 * +# 5 -12.48061238 1.00000000000 * +# 6 -11.85504918 0.999999999999 * +# 7 -11.50798684 0.999999999992 * +# 8 -11.44512622 0.999999999988 * +# 9 -11.28457110 0.999999999974 * +# 10 -10.88980766 0.999999999813 * +# 11 -10.83857028 0.999999999759 * +# 12 -10.39556188 0.999999997788 * +# 13 -10.11786972 0.999999991135 * +# 14 -9.86118732 0.999999968006 * +# 15 -9.08923748 0.999998481777 * +# 16 -8.96770864 0.999997212393 * +# 17 -4.01049363 0.617033796083E-05 o +# 18 -3.38413791 0.269275822115E-06 o +# 19 -3.21341293 0.114676080625E-06 o +# 20 -2.93771540 0.288937095490E-07 o +# 21 -2.74078873 0.107940011249E-07 o +# 22 -2.69304690 0.850182991260E-08 o +# 23 -1.52688239 0.249584919941E-10 o +# 24 -0.89646024 0.106726938732E-11 o +# 25 -0.51530291 0.158708948008E-12 o +# 26 -0.08301584 0.182768767549E-13 o +# 27 3.21005613 0.129147812014E-20 o +# 28 3.78806472 0.717723793841E-22 o +# Partial charges +# Atom Type Charge (e) +# 1 O -0.34702819 +# 2 Ti 0.75012436 +# 3 O -0.40310475 +# 4 Ti 0.75013082 +# 5 O -0.40308854 +# 6 O -0.34703369 +# Mulliken occupancies +# Atom Type Free atom Self-consistent +# 1 O 6.000000 6.347013 +# 2 Ti 4.000000 3.249880 +# 3 O 6.000000 6.403115 +# 4 Ti 4.000000 3.249873 +# 5 O 6.000000 6.403099 +# 6 O 6.000000 6.347019 +# Sum of partial charges = -0.68484107E-12 + + Timer # Calls Avg/Call (s) Total (s) % Time + + LATTE 1 1.15900 1.15900 100.000 + DMBuild 861 0.213705E-03 0.184000 15.8758 diff --git a/LATTEQEQ_prntchrg/tests/latte.fittingoutput.dat.in b/LATTEQEQ_prntchrg/tests/latte.fittingoutput.dat.in new file mode 100644 index 00000000000..dbab430e18e --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.fittingoutput.dat.in @@ -0,0 +1,42 @@ +CONTROL{ + VERBOSE= 0 + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 1 + QMIX= 0.2 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 0 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} diff --git a/LATTEQEQ_prntchrg/tests/latte.fullscf.etemp.in b/LATTEQEQ_prntchrg/tests/latte.fullscf.etemp.in new file mode 100644 index 00000000000..705af47b4fb --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.fullscf.etemp.in @@ -0,0 +1,73 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.5 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= 20 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 1 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 + MDADAPT= 0 + GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + + diff --git a/LATTEQEQ_prntchrg/tests/latte.fullscf.in b/LATTEQEQ_prntchrg/tests/latte.fullscf.in new file mode 100644 index 00000000000..4369db52e35 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.fullscf.in @@ -0,0 +1,73 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= 20 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 1 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 + MDADAPT= 0 + GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + + diff --git a/LATTEQEQ_prntchrg/tests/latte.fullscf.kon.in b/LATTEQEQ_prntchrg/tests/latte.fullscf.kon.in new file mode 100644 index 00000000000..b361ccdd510 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.fullscf.kon.in @@ -0,0 +1,77 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 1 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= 20 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 0.0 RNDIST= UNIFORM SEEDINIT= UNIFORM + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 1 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 1 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 + MDADAPT= 0 + GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + +KMESH{ + NKX= 2 + NKY= 2 + NKZ= 2 +} diff --git a/LATTEQEQ_prntchrg/tests/latte.fullscf.npt.in b/LATTEQEQ_prntchrg/tests/latte.fullscf.npt.in new file mode 100644 index 00000000000..041f95a844d --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.fullscf.npt.in @@ -0,0 +1,73 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= 20 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 0.0 RNDIST= UNIFORM SEEDINIT= UNIFORM + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 1 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 NPTON= 1 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 + MDADAPT= 0 + GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + + diff --git a/LATTEQEQ_prntchrg/tests/latte.fullscf.nvt.in b/LATTEQEQ_prntchrg/tests/latte.fullscf.nvt.in new file mode 100644 index 00000000000..c789e0e4d91 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.fullscf.nvt.in @@ -0,0 +1,73 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= 20 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 0.0 RNDIST= UNIFORM SEEDINIT= UNIFORM + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 1 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 1 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 + MDADAPT= 0 + GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + + diff --git a/LATTEQEQ_prntchrg/tests/latte.fullscf.rspace.in b/LATTEQEQ_prntchrg/tests/latte.fullscf.rspace.in new file mode 100644 index 00000000000..d33b78bde21 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.fullscf.rspace.in @@ -0,0 +1,84 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 1 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.05 SPINMIX= 0.25 MDMIX= 0.05 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 0 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= 20 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 1 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 + MDADAPT= 0 + GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + +#The gass phase (ELECMETH= 1) does not converge unless PulayMix is used +MIXER{ + Verbose= 0 + MPulay= 5 + MixCoeff= 0.05000000000000000 + MixerType= Linear + MixerON= T +} + +ZSP{ +ZSP= F +} diff --git a/LATTEQEQ_prntchrg/tests/latte.fullscf.spin.in b/LATTEQEQ_prntchrg/tests/latte.fullscf.spin.in new file mode 100644 index 00000000000..f1c92a97254 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.fullscf.spin.in @@ -0,0 +1,73 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 1 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= 20 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 1 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 + MDADAPT= 0 + GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + + diff --git a/LATTEQEQ_prntchrg/tests/latte.fullscf.vdw.in b/LATTEQEQ_prntchrg/tests/latte.fullscf.vdw.in new file mode 100644 index 00000000000..f30f3327daf --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.fullscf.vdw.in @@ -0,0 +1,73 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 1 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= 20 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 1 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 + MDADAPT= 0 + GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + + diff --git a/LATTEQEQ_prntchrg/tests/latte.opt.cg.in b/LATTEQEQ_prntchrg/tests/latte.opt.cg.in new file mode 100644 index 00000000000..83455e15f63 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.opt.cg.in @@ -0,0 +1,50 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 1 RELAXTYPE= CG MAXITER= 100 RLXFTOL= 0.001 + MDON= 0 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + diff --git a/LATTEQEQ_prntchrg/tests/latte.opt.in b/LATTEQEQ_prntchrg/tests/latte.opt.in new file mode 100644 index 00000000000..8f76f1b5928 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.opt.in @@ -0,0 +1,50 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 1 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.001 + MDON= 0 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + diff --git a/LATTEQEQ_prntchrg/tests/latte.opt_cons.in b/LATTEQEQ_prntchrg/tests/latte.opt_cons.in new file mode 100644 index 00000000000..4148423b386 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.opt_cons.in @@ -0,0 +1,51 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 1 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.001 + MDON= 0 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 + FREEZE= 1 +} + diff --git a/LATTEQEQ_prntchrg/tests/latte.single.point.in b/LATTEQEQ_prntchrg/tests/latte.single.point.in new file mode 100644 index 00000000000..391aaf0eadb --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.single.point.in @@ -0,0 +1,73 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 0 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= 20 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 1 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 + MDADAPT= 0 + GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + + diff --git a/LATTEQEQ_prntchrg/tests/latte.single.point.noelec.in b/LATTEQEQ_prntchrg/tests/latte.single.point.noelec.in new file mode 100644 index 00000000000..985b7ee9419 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.single.point.noelec.in @@ -0,0 +1,73 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 0 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 0 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= 20 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 1 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 + MDADAPT= 0 + GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + + diff --git a/LATTEQEQ_prntchrg/tests/latte.single.point.rspace.in b/LATTEQEQ_prntchrg/tests/latte.single.point.rspace.in new file mode 100644 index 00000000000..095c40c7b2d --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.single.point.rspace.in @@ -0,0 +1,73 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 0 ELECMETH= 1 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 0 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= 20 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 1 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 + MDADAPT= 0 + GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + + diff --git a/LATTEQEQ_prntchrg/tests/latte.single.point.spd.in b/LATTEQEQ_prntchrg/tests/latte.single.point.spd.in new file mode 100644 index 00000000000..391aaf0eadb --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.single.point.spd.in @@ -0,0 +1,73 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 0 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= 20 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 1 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 + MDADAPT= 0 + GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + + diff --git a/LATTEQEQ_prntchrg/tests/latte.sp2.in b/LATTEQEQ_prntchrg/tests/latte.sp2.in new file mode 100644 index 00000000000..1ed6bd57636 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.sp2.in @@ -0,0 +1,73 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 2 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= 20 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 1 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 + MDADAPT= 0 + GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + + diff --git a/LATTEQEQ_prntchrg/tests/latte.sp2.sparse.in b/LATTEQEQ_prntchrg/tests/latte.sp2.sparse.in new file mode 100644 index 00000000000..0f50601d02d --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.sp2.sparse.in @@ -0,0 +1,82 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 2 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 1 THRESHOLDON= 1 NUMTHRESH= 1.0e-10 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= 20 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 1 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 + MDADAPT= 0 + GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + +SP2{ + BMLType= Ellpack + NumThresh= 1.0e-10 +} + +ZSP2{ + ZSP= T + BMLType= Ellpack + NumthreshF= 1.0e-10 +} diff --git a/LATTEQEQ_prntchrg/tests/latte.tableread.in b/LATTEQEQ_prntchrg/tests/latte.tableread.in new file mode 100644 index 00000000000..d76a924ebad --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/latte.tableread.in @@ -0,0 +1,64 @@ + +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + SCLTYPE= TABLE + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.2 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 2 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 0 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= 10.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 1 + QMIX= 0.4 SPINMIX= 0.25 MDMIX= 0.4 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +MDCONTROLLER{ + MAXITER= 1 + UDNEIGH= 25 + DT= 0.25 + TEMPERATURE= 300.00 RNDIST= GAUSSIAN SEEDINIT= UNIFORM + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 25 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 + MDADAPT= 0 + GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} diff --git a/LATTEQEQ_prntchrg/tests/monitorrelax.dorbitals.xyz b/LATTEQEQ_prntchrg/tests/monitorrelax.dorbitals.xyz new file mode 100644 index 00000000000..7de6e7769e7 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/monitorrelax.dorbitals.xyz @@ -0,0 +1,816 @@ + 6 +Molecular statics relaxation +O -2.390222000 0.634650000 -0.888145000 +Ti 1.284329000 0.421604000 0.246620000 +O -0.341095000 0.360305000 1.166522000 +Ti -1.284266000 -0.421533000 -0.246495000 +O 0.341110000 -0.360064000 -1.166481000 +O 2.390017000 -0.635103000 0.887729000 + 6 +Molecular statics relaxation +O -2.390374268 0.637080287 -0.888951989 +Ti 1.286691852 0.426805715 0.245635859 +O -0.341743270 0.360901489 1.168593790 +Ti -1.286630239 -0.426733014 -0.245514160 +O 0.341757310 -0.360659755 -1.168551866 +O 2.390171614 -0.637535722 0.888538366 + 6 +Molecular statics relaxation +O -2.390314319 0.639294588 -0.889631256 +Ti 1.288906299 0.431662950 0.244718135 +O -0.342307593 0.361415634 1.170393234 +Ti -1.288845664 -0.431589092 -0.244599399 +O 0.342320712 -0.361173219 -1.170350536 +O 2.390113564 -0.639751860 0.889219823 + 6 +Molecular statics relaxation +O -2.390066342 0.641314720 -0.890196465 +Ti 1.290977755 0.436206341 0.243858637 +O -0.342796937 0.361856282 1.171949452 +Ti -1.290917775 -0.436131779 -0.243742581 +O 0.342809175 -0.361613238 -1.171906117 +O 2.389867124 -0.641773326 0.889787075 + 6 +Molecular statics relaxation +O -2.389651375 0.643160055 -0.890659629 +Ti 1.292911740 0.440463456 0.243050200 +O -0.343219271 0.362231315 1.173288378 +Ti -1.292852163 -0.440388568 -0.242936583 +O 0.343230669 -0.361987688 -1.173244531 +O 2.389453400 -0.643619570 0.890252166 + 6 +Molecular statics relaxation +O -2.389087779 0.644847832 -0.891031333 +Ti 1.294713821 0.444459153 0.242286548 +O -0.343581699 0.362547773 1.174433171 +Ti -1.294654451 -0.444384253 -0.242175167 +O 0.343592297 -0.362303607 -1.174388927 +O 2.388890811 -0.645307899 0.890625708 + 6 +Molecular statics relaxation +O -2.388391624 0.646393426 -0.891320934 +Ti 1.296389559 0.448215889 0.241562178 +O -0.343890569 0.362811956 1.175404565 +Ti -1.296330242 -0.448141236 -0.241452859 +O 0.343900405 -0.362567293 -1.175360029 +O 2.388195472 -0.646853741 0.890917079 + 6 +Molecular statics relaxation +O -2.387577023 0.647810574 -0.891536721 +Ti 1.297944469 0.451753990 0.240872256 +O -0.344151568 0.363029519 1.176221164 +Ti -1.297885086 -0.451679800 -0.240764850 +O 0.344160677 -0.362784399 -1.176176433 +O 2.387381531 -0.648270884 0.891134584 + 6 +Molecular statics relaxation +O -2.386656395 0.649111579 -0.891686057 +Ti 1.299383988 0.455091888 0.240212534 +O -0.344369800 0.363205545 1.176899696 +Ti -1.299324448 -0.455018339 -0.240106913 +O 0.344378216 -0.362960008 -1.176854860 +O 2.386461440 -0.649571665 0.891285600 + 6 +Molecular statics relaxation +O -2.385640707 0.650307472 -0.891775494 +Ti 1.300713448 0.458246324 0.239579273 +O -0.344549857 0.363344615 1.177455230 +Ti -1.300653685 -0.458173561 -0.239475328 +O 0.344557612 -0.363098698 -1.177410373 +O 2.385446189 -0.650767152 0.891376692 + 6 +Molecular statics relaxation +O -2.384539657 0.651408163 -0.891810880 +Ti 1.301938063 0.461232523 0.238969184 +O -0.344695879 0.363450861 1.177901363 +Ti -1.301878026 -0.461160663 -0.238866819 +O 0.344703001 -0.363204601 -1.177856563 +O 2.384345497 -0.651867282 0.891413715 + 6 +Molecular statics relaxation +O -2.383361849 0.652422569 -0.891797439 +Ti 1.303062905 0.464064352 0.238379368 +O -0.344811598 0.363528015 1.178250379 +Ti -1.303002559 -0.463993492 -0.238278499 +O 0.344818115 -0.363281450 -1.178205710 +O 2.383167985 -0.652880995 0.891401900 + 6 +Molecular statics relaxation +O -2.382114925 0.653358718 -0.891739845 +Ti 1.304092901 0.466754457 0.237807272 +O 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a/LATTEQEQ_prntchrg/tests/opt_cons.dat b/LATTEQEQ_prntchrg/tests/opt_cons.dat new file mode 100644 index 00000000000..cc1272b6e76 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/opt_cons.dat @@ -0,0 +1,15 @@ + 11 + 17.74500 0.00000 0.00000 + 0.00000 12.54000 0.00000 + 0.00000 0.00000 12.25000 + C 7.61600 6.03400 6.13200 + C 8.87400 6.87400 6.26400 + H 6.73400 6.62800 6.39000 + H 7.74700 4.92700 6.87000 + H 7.49300 5.67300 5.10600 + C 10.12700 6.05200 6.01200 + H 8.92100 7.30800 7.26800 + H 8.83300 7.70600 5.55100 + H 10.22500 5.25300 6.75500 + H 11.20500 6.82100 6.12400 + H 10.10600 5.59500 5.01800 diff --git a/LATTEQEQ_prntchrg/tests/ortho.params/bondints.ortho b/LATTEQEQ_prntchrg/tests/ortho.params/bondints.ortho new file mode 100755 index 00000000000..5a4554b3520 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/ortho.params/bondints.ortho @@ -0,0 +1,41 @@ +Noints= 39 +Element1 Element2 Kind H0 B1 B2 B3 B4 B5 R1 Rcut H0 B1 B2 B3 B4 B5 R1 Rcut +N O sss -9.360078 -1.293118 -0.379415 0.000000 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-1.459596 -0.654874 0.009140 -0.012658 1.100000 3.500000 4.000000 +H C sps 8.104851 -0.936099 -0.626219 0.000000 0.000000 1.100000 3.500000 4.000000 -0.495695 -0.901626 -1.007214 0.189808 -0.057087 1.100000 3.500000 4.000000 +H H sss -9.400000 -1.145903 -0.391777 0.000000 0.000000 0.750000 3.500000 4.000000 0.575007 -1.391261 -0.778831 0.080209 -0.017759 0.750000 3.500000 4.000000 +W W sss -2.63332044 -0.71100562 -0.27081645 0.03306840 -0.00393097 2.73 6.00 7.00 0.28895119 -0.91180491 -0.22236240 0.00062879 0.00223537 2.73 6.00 7.00 +W W sds -1.48671751 -0.42509143 -0.65004572 0.29520069 -0.06194951 2.73 6.00 7.00 0.14376383 -0.45157088 -0.59271709 0.18666281 -0.03366047 2.73 6.00 7.00 +W W dds -1.70672948 -1.10134419 -0.01972556 -0.04301193 0.00482517 2.73 6.00 7.00 0.11587117 -0.53362062 -0.52285554 0.14742450 -0.02563750 2.73 6.00 7.00 +W W ddp 1.41731714 -1.52300320 -0.03534115 -0.03114721 0.00393409 2.73 6.00 7.00 -0.11180069 -1.33376345 -0.26519523 0.05629322 -0.01154228 2.73 6.00 7.00 +W W ddd -0.32269993 -1.97500297 -0.00061059 -0.03674107 0.00594063 2.73 6.00 7.00 0.02602319 -1.93947083 -0.12231373 0.00539735 -0.00134363 2.73 6.00 7.00 diff --git a/LATTEQEQ_prntchrg/tests/ortho.params/ppots.ortho b/LATTEQEQ_prntchrg/tests/ortho.params/ppots.ortho new file mode 100644 index 00000000000..6d0f8061949 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/ortho.params/ppots.ortho @@ -0,0 +1,12 @@ +Nopps= 10 +Ele1 Ele2 A0 A1 A2 A3 A4 A5 A6 C R1 Rcut +C C 3.927770 24.439989 -51.156433 39.032536 -11.321277 0.000000 0.000000 0.000000 1.600000 1.700000 +N O 14.005908 19.769009 -46.607006 38.399015 -12.656658 0.000000 0.000000 0.000000 1.600000 1.700000 +C N 98.283078 10.289077 -27.709052 22.099235 -6.796462 0.000000 0.000000 0.000000 1.600000 1.700000 +N N 40.335850 14.958977 -36.644093 29.219613 -8.918783 0.000000 0.000000 0.000000 1.600000 1.700000 +C O 0.916287 30.115416 -59.612502 45.114207 -13.200384 0.000000 0.000000 0.000000 1.500000 1.600000 +O O 11.833452 19.281518 -45.763767 37.924165 -12.006535 0.000000 0.000000 0.000000 1.500000 1.600000 +N H 0.664002 28.086622 -63.415978 53.301425 -17.343446 0.000000 0.000000 0.000000 1.300000 1.400000 +O H 0.484351 33.176296 -81.154354 74.931992 -26.796460 0.000000 0.000000 0.000000 1.200000 1.300000 +C H 1.094168 28.606497 -71.558353 65.967464 -23.372892 0.000000 0.000000 0.000000 1.200000 1.300000 +H H 8.194700 16.371100 -75.246500 106.703000 -59.105700 0.000000 0.000000 0.000000 0.800000 0.900000 diff --git a/LATTEQEQ_prntchrg/tests/ref.fittingoutput.dat b/LATTEQEQ_prntchrg/tests/ref.fittingoutput.dat new file mode 100644 index 00000000000..33076e02676 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/ref.fittingoutput.dat @@ -0,0 +1,10 @@ + -38.7226405 + 0.327156557E-14 -0.765157281E-14 0.200973165E-12 + 0.193954452E-15 -0.335266577E-14 0.456523162 + -0.359420762E-13 -0.322251636E-13 -0.456523162 + 0.790733393E-01 0.790733393E-01 0.146866281 + -0.790733393E-01 -0.790733393E-01 0.146866281 + -0.790733393E-01 0.790733393E-01 -0.146866281 + 0.790733393E-01 -0.790733393E-01 -0.146866281 + 3.67725665 + 6.19730085 diff --git a/LATTEQEQ_prntchrg/tests/run_cov b/LATTEQEQ_prntchrg/tests/run_cov new file mode 100755 index 00000000000..2b8de565d03 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/run_cov @@ -0,0 +1,9 @@ +#!/bin/bash +# +#set +e +#make clean +#set -e +#make; ./tests/run_test.sh +cd src ; gcov -a -b -c $(find . -name '*.gcda') | tee coverage.dat +cd - +#../tests/get_cov; cd - diff --git a/LATTEQEQ_prntchrg/tests/run_gcov b/LATTEQEQ_prntchrg/tests/run_gcov new file mode 100755 index 00000000000..53d4d5ad94a --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/run_gcov @@ -0,0 +1,3 @@ +#!/bin/bash + +gcov -a -b -c $(find . -name '*.gcda') diff --git a/LATTEQEQ_prntchrg/tests/run_test.sh b/LATTEQEQ_prntchrg/tests/run_test.sh new file mode 100755 index 00000000000..ec250658ed5 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/run_test.sh @@ -0,0 +1,274 @@ +#!/bin/bash + +# Script to test the LATTE program. + +MY_PATH=`pwd` # Capturing the local path of the folder where we are running. + + +if [ "$LATTE_PERFORMANCE" = "yes" ] +then + export OMP_NUM_THREADS=1 #Performace is only tested for one omp thread +fi + +declare -A performanceExpectedTimes +performanceExpectedTimes["single.point"]=0.014 +performanceExpectedTimes["single.point.noelec"]=0.027 +performanceExpectedTimes["single.point.rspace"]=0.036 +performanceExpectedTimes["opt"]=0.127 +performanceExpectedTimes["opt.cg"]=0.129 +performanceExpectedTimes["opt_cons"]=0.127 +performanceExpectedTimes["dorbitals"]=0.412 +performanceExpectedTimes["tableread"]=1.700 +performanceExpectedTimes["0scf"]=0.127 +performanceExpectedTimes["2scf"]=0.120 +performanceExpectedTimes["fullscf"]=0.158 +performanceExpectedTimes["fullscf.ortho"]=1.050 +performanceExpectedTimes["fullscf.etemp"]=0.160 +performanceExpectedTimes["sp2"]=0.161 +performanceExpectedTimes["sp2.sparse"]=0.579 +performanceExpectedTimes["fullscf.nvt"]=0.158 +performanceExpectedTimes["fullscf.npt"]=0.157 +performanceExpectedTimes["fullscf.vdw"]=0.158 +performanceExpectedTimes["fullscf.spin"]=0.231 +performanceExpectedTimes["fullscf.kon"]=0.973 +performanceExpectedTimes["fullscf.rspace"]=0.014 +performanceExpectedTimes["fittingoutput.dat"]=0.002 +performanceExpectedTimes["0scf"]=0.127 +performanceExpectedTimes["fullscf"]=0.158 +performanceExpectedTimes["sp2"]=0.161 + +RUN="./LATTE_DOUBLE" # LATTE program executable + +echo "" +echo "Reference elapsed CPU time" +echo "==========================" +echo "" + +( cd tests; make; cd .. ) &> /dev/null + +echo -en " Testing for reference ... " +timeRef=`( /usr/bin/time -f "%U" ./tests/timer_cpu_time > out ) 2>&1 > /dev/null` + +relativeTime=`echo "$timeRef/$timeRef" | bc -l | awk '{printf("%.3f",$1)}'` +echo "(${timeRef}s,$relativeTime) PASSED" + +if [ "$LATTE_PERFORMANCE" = "yes" ] +then + echo ">> If performance goes lower than 10% the test will fail" +fi + +echo "" +echo "Testing LATTE with new (latte.in) input files" +echo "=============================================" +echo "" + +mv latte.in latte.in.tmp + +set -e # This will exit the script if there is any error + +# Testing for single point calculations: +for name in single.point single.point.noelec single.point.rspace ; do + + INLATTEFILE="latte."$name".in" + REF="energy."$name".out" + COORDS=$name".dat" + + cp ./tests/$INLATTEFILE latte.in + cp ./tests/$REF . + cp ./tests/$COORDS ./bl/inputblock.dat + + echo -en " Testing for "$name" ... " + + time=`( /usr/bin/time -f "%U" $RUN > out ) 2>&1 > /dev/null` + ENERG=`grep -e "FREE ENERGY" out | awk 'NF>1{print $5}'` + echo $ENERG > energy.out + + relativeTime=`echo "$time/$timeRef" | bc -l | awk '{printf("%.3f",$1)}'` + echo -n "(${time}s,$relativeTime) " + python ./tests/test-energy.py --reference $REF --current energy.out --reltol 0.00001 + + if [ "$LATTE_PERFORMANCE" = "yes" ] + then + test=`echo "($relativeTime-${performanceExpectedTimes[$name]})/${performanceExpectedTimes[$name]} < 0.1" | bc -l` + if [ "$test" -eq 0 ] + then + echo "FAILING for performance (time,expectedTime)",$relativeTime,${performanceExpectedTimes[$name]} + exit -1 + fi + fi + + rm $REF out + +done + +# Testing geometry optimizations: +for name in opt opt.cg opt_cons dorbitals; do + + INLATTEFILE="latte."$name".in" + REF="monitorrelax."$name".xyz" + COORDS=$name".dat" + + cp ./tests/$INLATTEFILE latte.in + cp ./tests/$REF . + cp ./tests/$COORDS ./bl/inputblock.dat + if [ $name == "opt_cons" ]; then + cp ./tests/freeze.in . + fi + + echo -en " Testing for "$name" ... " + + time=`( /usr/bin/time -f "%U" $RUN > out ) 2>&1 > /dev/null` + + relativeTime=`echo "$time/$timeRef" | bc -l | awk '{printf("%.3f",$1)}'` + echo -n "(${time}s,$relativeTime) " + python ./tests/test-optim.py --reference $REF --current monitorrelax.xyz --reltol 0.00001 + + if [ "$LATTE_PERFORMANCE" = "yes" ] + then + test=`echo "($relativeTime-${performanceExpectedTimes[$name]})/${performanceExpectedTimes[$name]} < 0.1" | bc -l` + [ "$test" -eq 0 ] && exit -1 + fi + + rm $REF monitorrelax.xyz out +done + +# Testing for MD simulations: +for name in tableread 0scf 2scf fullscf fullscf.etemp sp2 sp2.sparse fullscf.nvt \ + fullscf.npt fullscf.vdw fullscf.spin fullscf.kon fullscf.rspace dokernel1 dokernel2; do + + INLATTEFILE="latte."$name".in" + REF="energy."$name".out" + COORDS=$name".dat" + + cp ./tests/$INLATTEFILE latte.in + cp ./tests/$REF . + cp ./tests/$COORDS ./bl/inputblock.dat + + echo -en " Testing for "$name" ... " + + time=`( /usr/bin/time -f "%U" $RUN > out ) 2>&1 > /dev/null` + + grep "Data" out | sed 's/Data/ /g' | awk 'NF>1{print $2}' > energy.out + + relativeTime=`echo "$time/$timeRef" | bc -l | awk '{printf("%.3f",$1)}'` + echo -n "(${time}s,$relativeTime) " + python ./tests/test-energy.py --reference $REF --current energy.out --reltol 0.00001 + + if [ "$LATTE_PERFORMANCE" = "yes" ] + then + test=`echo "($relativeTime-${performanceExpectedTimes[$name]})/${performanceExpectedTimes[$name]} < 0.1" | bc -l` + [ "$test" -eq 0 ] && exit -1 + fi + + rm $REF energy.out out + +done + +# Testing exact output files +for name in fittingoutput.dat ; do + + INLATTEFILE="latte."$name".in" + REF="ref."$name + COORDS=$name".dat" + + cp ./tests/$INLATTEFILE latte.in + cp ./tests/$REF . + cp ./tests/$COORDS ./bl/inputblock.dat + + echo -en " Testing for "$name" ... " + + time=`( /usr/bin/time -f "%U" $RUN > out ) 2>&1 > /dev/null` + + tol=0.0001 + + check=` + awk ' + BEGIN{ + loc=0 + } + { + getline value < "'$name'" + split(value,arr) + + for(i=1;i<=NF;i++){ + # Here is possible to include a filter to compare only numbers in case the files are more complex + if( sqrt((arr[i]-$i)**2)>'$tol' ){ + print 1 + loc=1 + exit + } + } + } + END{ + if(loc==0) + print 0 + } + ' $REF` + + relativeTime=`echo "$time/$timeRef" | bc -l | awk '{printf("%.3f",$1)}'` + echo -n "(${time}s,$relativeTime) " + if [ "$check" -eq 0 ] + then + echo "PASSED" + else + echo "" + diff $REF $name + echo "NOT PASSED" + exit -1 + fi + + if [ "$LATTE_PERFORMANCE" = "yes" ] + then + test=`echo "($relativeTime-${performanceExpectedTimes[$name]})/${performanceExpectedTimes[$name]} < 0.1" | bc -l` + [ "$test" -eq 0 ] && exit -1 + fi + + rm $REF out + +done + +# Testing with the usual latte input method: +rm latte.in + +echo "" +echo "Testing LATTE with original input files" +echo "=======================================" +echo "" + +for name in 0scf fullscf sp2 ; do + + CONTROL="control."$name".in" + MDCONTROLLER="MDcontroller."$name + REF="energy."$name".out" + COORDS=$name".dat" + + cp ./tests/$CONTROL ./TBparam/control.in + cp ./tests/$MDCONTROLLER MDcontroller + cp ./tests/$REF . + cp ./tests/$COORDS ./bl/inputblock.dat + + echo -en " Testing for "$name" ... " + + time=`( /usr/bin/time -f "%U" $RUN > out ) 2>&1 > /dev/null` + + grep "Data" out | sed 's/Data/ /g' | awk 'NF>1{print $2}' > energy.out + grep Energy out | sed -e s/"PAR"/$STRR/g > input_tmp.in + + relativeTime=`echo "$time/$timeRef" | bc -l | awk '{printf("%.3f",$1)}'` + echo -n "(${time}s,$relativeTime) " + python ./tests/test-energy.py --reference $REF --current energy.out --reltol 0.00001 + + if [ "$LATTE_PERFORMANCE" = "yes" ] + then + test=`echo "($relativeTime-${performanceExpectedTimes[$name]})/${performanceExpectedTimes[$name]} < 0.1" | bc -l` + [ "$test" -eq 0 ] && exit -1 + fi + + rm $REF energy.out input_tmp.in + +done + +mv latte.in.tmp latte.in +rm out *.dat mylastLATTEcalc *.cfg + +echo -e "\nEnd of run and test" diff --git a/LATTEQEQ_prntchrg/tests/run_test_lmp.sh b/LATTEQEQ_prntchrg/tests/run_test_lmp.sh new file mode 100755 index 00000000000..8f17f5e256f --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/run_test_lmp.sh @@ -0,0 +1,68 @@ +#!/bin/bash + +# Script to test the LAMMPS-LATTE interface program. + +cp latte.in latte.tmp + +set -e # This will exit the script if there is any error +MY_PATH=`pwd` # Capturing the local path of the folder where we are running. + +RUN=$HOME"/lammps/src/lmp_serial" #EXAALT version of Lammps program + +for name in 0scf 2scf fullscf 0scf.wrtrestart 0scf.rdrestart ; do + + INLATTEFILE="latte."$name".in" + INLAMMPSFILE="in."$name + REF="energy."$name".out" + COORDS="data."$name".lmp" + + if [ "$name" == "0scf.rdrestart" ] ; then + cp restart.latte.10.dat restart.latte.dat + fi + + cp ./tests/tests_lmp/$INLATTEFILE latte.in + cp ./tests/tests_lmp/$INLAMMPSFILE . + cp ./tests/tests_lmp/$REF . + cp ./tests/tests_lmp/$COORDS . + + echo -e "\nTesting for "$name" \n" + + time $RUN < $INLAMMPSFILE > out + grep -A1000 -e "Step Temp E_pair E_mol TotEng Press" log.lammps > out1 + grep Energy out1 | sed -e s/"Total Energy ="/""/g > energy.out + echo "" + + grep Energy out1 | sed -e s/"PAR"/$STRR/g > input_tmp.in + python ./tests/test-energy.py --reference $REF --current energy.out --reltol 0.000001 + echo "done" +done + +# Tests for geometry optimizations + +for name in opt ; do +#for name in opt opt.boxrel ; do #opt.boxrel does not pass test, fix it later # ZY + + INLATTEFILE="latte."$name".in" + INLAMMPSFILE="in."$name + REF="energy."$name".out" + COORDS="data."$name".lmp" + + cp ./tests/tests_lmp/$INLATTEFILE latte.in + cp ./tests/tests_lmp/$INLAMMPSFILE . + cp ./tests/tests_lmp/$REF . + cp ./tests/tests_lmp/$COORDS . + + echo -e "\nTesting for "$name" \n" + + time $RUN < $INLAMMPSFILE > out + grep -A 16 TotEng log.lammps | sed -e s/"TotEng"/"0.0"/g > energy.out + echo "" + + python ./tests/test-energy.py --reference $REF --current energy.out --reltol 0.0000001 + +done + +cp latte.tmp latte.in +rm *.in *.out out out1 *.lmp in.* log.* restart.* latte.tmp + +echo -e "\nEnd of run and test" diff --git a/LATTEQEQ_prntchrg/tests/single.point.dat b/LATTEQEQ_prntchrg/tests/single.point.dat new file mode 100644 index 00000000000..f07c23bdc2a --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/single.point.dat @@ -0,0 +1,28 @@ + 24 + 6.26700 0.00000 0.00000 + 0.00000 6.26700 0.00000 + 0.00000 0.00000 6.26700 +O 3.08800 3.70000 3.12400 +H 4.05800 3.70000 3.12400 +H 2.76400 3.13200 3.84100 +O 2.47000 0.39000 1.36000 +H 1.54000 0.37000 1.73000 +H 2.48000 0.00000 0.44000 +O 1.99300 0.41700 5.25000 +H 2.39300 1.32700 5.16000 +H 0.99300 0.49700 5.31000 +O 2.05300 6.09700 3.48000 +H 2.12300 5.20700 3.02000 +H 1.11300 0.17000 3.40000 +O 4.90000 5.37700 2.14000 +H 5.51000 6.17700 2.18000 +H 3.95000 5.68700 2.21000 +O 0.92000 3.82700 0.56000 +H 0.00000 3.54700 0.27000 +H 1.23000 4.59700 0.00000 +O 0.89000 2.03700 3.41000 +H 0.72000 2.86700 2.87000 +H 1.79000 1.66700 3.19000 +O 4.45000 4.61700 5.43000 +H 4.75000 3.89700 4.81000 +H 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/tests/single.point.noelec.dat b/LATTEQEQ_prntchrg/tests/single.point.noelec.dat new file mode 100644 index 00000000000..f07c23bdc2a --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/single.point.noelec.dat @@ -0,0 +1,28 @@ + 24 + 6.26700 0.00000 0.00000 + 0.00000 6.26700 0.00000 + 0.00000 0.00000 6.26700 +O 3.08800 3.70000 3.12400 +H 4.05800 3.70000 3.12400 +H 2.76400 3.13200 3.84100 +O 2.47000 0.39000 1.36000 +H 1.54000 0.37000 1.73000 +H 2.48000 0.00000 0.44000 +O 1.99300 0.41700 5.25000 +H 2.39300 1.32700 5.16000 +H 0.99300 0.49700 5.31000 +O 2.05300 6.09700 3.48000 +H 2.12300 5.20700 3.02000 +H 1.11300 0.17000 3.40000 +O 4.90000 5.37700 2.14000 +H 5.51000 6.17700 2.18000 +H 3.95000 5.68700 2.21000 +O 0.92000 3.82700 0.56000 +H 0.00000 3.54700 0.27000 +H 1.23000 4.59700 0.00000 +O 0.89000 2.03700 3.41000 +H 0.72000 2.86700 2.87000 +H 1.79000 1.66700 3.19000 +O 4.45000 4.61700 5.43000 +H 4.75000 3.89700 4.81000 +H 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/tests/single.point.rspace.dat b/LATTEQEQ_prntchrg/tests/single.point.rspace.dat new file mode 100644 index 00000000000..f07c23bdc2a --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/single.point.rspace.dat @@ -0,0 +1,28 @@ + 24 + 6.26700 0.00000 0.00000 + 0.00000 6.26700 0.00000 + 0.00000 0.00000 6.26700 +O 3.08800 3.70000 3.12400 +H 4.05800 3.70000 3.12400 +H 2.76400 3.13200 3.84100 +O 2.47000 0.39000 1.36000 +H 1.54000 0.37000 1.73000 +H 2.48000 0.00000 0.44000 +O 1.99300 0.41700 5.25000 +H 2.39300 1.32700 5.16000 +H 0.99300 0.49700 5.31000 +O 2.05300 6.09700 3.48000 +H 2.12300 5.20700 3.02000 +H 1.11300 0.17000 3.40000 +O 4.90000 5.37700 2.14000 +H 5.51000 6.17700 2.18000 +H 3.95000 5.68700 2.21000 +O 0.92000 3.82700 0.56000 +H 0.00000 3.54700 0.27000 +H 1.23000 4.59700 0.00000 +O 0.89000 2.03700 3.41000 +H 0.72000 2.86700 2.87000 +H 1.79000 1.66700 3.19000 +O 4.45000 4.61700 5.43000 +H 4.75000 3.89700 4.81000 +H 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/tests/single.point.spd.dat b/LATTEQEQ_prntchrg/tests/single.point.spd.dat new file mode 100644 index 00000000000..17b17e0cda8 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/single.point.spd.dat @@ -0,0 +1,34 @@ + 30 + 18.67900 0.00000 0.00000 + 0.00000 17.36800 0.00000 + 0.00000 0.00000 15.66900 +Ti -2.98900 -0.18400 0.15800 +Ti -1.37000 -1.88100 1.98700 +O -1.28400 -0.29000 0.92600 +O 0.71700 -1.55800 -1.19700 +O -1.93000 -0.01300 -1.31700 +O 1.14100 -0.39500 0.92800 +Ti 1.60300 -2.32700 0.31200 +Ti 3.64100 -1.82400 3.35800 +O 2.18300 -2.20700 2.20900 +O -0.14400 -2.79700 0.98700 +O 2.37900 -0.94800 4.35200 +O 4.78800 -2.70800 2.23200 +Ti -0.08700 -0.00800 -0.61700 +Ti 1.37800 -0.33200 2.85200 +O -0.29100 -1.09700 3.23000 +O 0.08300 1.77800 -0.21000 +O 1.20300 1.56800 2.57400 +O -3.14100 -1.65700 1.28400 +Ti -0.18300 2.49900 1.47000 +Ti 2.62800 2.93500 2.25300 +O -1.94300 2.24300 1.71200 +O 1.10900 3.81000 1.65000 +O 5.53800 -0.89400 0.35100 +O 3.26900 -1.18900 -0.11000 +Ti 4.12300 0.33600 0.61800 +Ti 4.59000 -2.53300 0.39400 +O 3.63800 -0.20900 2.34100 +O 3.47200 2.01700 0.86800 +O 3.75300 3.27300 3.56300 +O 3.08900 -3.55800 0.05700 diff --git a/LATTEQEQ_prntchrg/tests/sp2.dat b/LATTEQEQ_prntchrg/tests/sp2.dat new file mode 100644 index 00000000000..f07c23bdc2a --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/sp2.dat @@ -0,0 +1,28 @@ + 24 + 6.26700 0.00000 0.00000 + 0.00000 6.26700 0.00000 + 0.00000 0.00000 6.26700 +O 3.08800 3.70000 3.12400 +H 4.05800 3.70000 3.12400 +H 2.76400 3.13200 3.84100 +O 2.47000 0.39000 1.36000 +H 1.54000 0.37000 1.73000 +H 2.48000 0.00000 0.44000 +O 1.99300 0.41700 5.25000 +H 2.39300 1.32700 5.16000 +H 0.99300 0.49700 5.31000 +O 2.05300 6.09700 3.48000 +H 2.12300 5.20700 3.02000 +H 1.11300 0.17000 3.40000 +O 4.90000 5.37700 2.14000 +H 5.51000 6.17700 2.18000 +H 3.95000 5.68700 2.21000 +O 0.92000 3.82700 0.56000 +H 0.00000 3.54700 0.27000 +H 1.23000 4.59700 0.00000 +O 0.89000 2.03700 3.41000 +H 0.72000 2.86700 2.87000 +H 1.79000 1.66700 3.19000 +O 4.45000 4.61700 5.43000 +H 4.75000 3.89700 4.81000 +H 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/tests/sp2.sparse.dat b/LATTEQEQ_prntchrg/tests/sp2.sparse.dat new file mode 100644 index 00000000000..f07c23bdc2a --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/sp2.sparse.dat @@ -0,0 +1,28 @@ + 24 + 6.26700 0.00000 0.00000 + 0.00000 6.26700 0.00000 + 0.00000 0.00000 6.26700 +O 3.08800 3.70000 3.12400 +H 4.05800 3.70000 3.12400 +H 2.76400 3.13200 3.84100 +O 2.47000 0.39000 1.36000 +H 1.54000 0.37000 1.73000 +H 2.48000 0.00000 0.44000 +O 1.99300 0.41700 5.25000 +H 2.39300 1.32700 5.16000 +H 0.99300 0.49700 5.31000 +O 2.05300 6.09700 3.48000 +H 2.12300 5.20700 3.02000 +H 1.11300 0.17000 3.40000 +O 4.90000 5.37700 2.14000 +H 5.51000 6.17700 2.18000 +H 3.95000 5.68700 2.21000 +O 0.92000 3.82700 0.56000 +H 0.00000 3.54700 0.27000 +H 1.23000 4.59700 0.00000 +O 0.89000 2.03700 3.41000 +H 0.72000 2.86700 2.87000 +H 1.79000 1.66700 3.19000 +O 4.45000 4.61700 5.43000 +H 4.75000 3.89700 4.81000 +H 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/tests/tableread.dat b/LATTEQEQ_prntchrg/tests/tableread.dat new file mode 100644 index 00000000000..3cb5398a8da --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tableread.dat @@ -0,0 +1,20 @@ + 16 + 6.2180000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 6.2180000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 6.2180000000000000 +W -5.10000000 -5.00000000 0.00000000 +W -3.44550000 -3.44550000 1.55450000 +W -5.00000000 -5.00000000 3.10900000 +W -3.44550000 -3.44550000 4.66350000 +W -5.00000000 -1.89100000 0.00000000 +W -3.44550000 -0.336500000 1.55450000 +W -5.00000000 -1.89100000 3.10900000 +W -3.44550000 -0.336500000 4.66350000 +W -1.89100000 -5.00000000 0.00000000 +W -0.336500000 -3.44550000 1.55450000 +W -1.89100000 -5.00000000 3.10900000 +W -0.336500000 -3.44550000 4.66350000 +W -1.89100000 -1.89100000 0.00000000 +W -0.336500000 -0.336500000 1.55450000 +W -1.89100000 -1.89100000 3.10900000 +W -0.336500000 -0.336500000 4.66350000 diff --git a/LATTEQEQ_prntchrg/tests/test-energy.py b/LATTEQEQ_prntchrg/tests/test-energy.py new file mode 100755 index 00000000000..1109615a810 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/test-energy.py @@ -0,0 +1,71 @@ +#!/usr/bin/env python + +def compare_MD(reference, current, reltol): + """Compare MD energies. + + Given a reference output and the current output, compare the MD + energies to within the relative tolerance given by reltol. + + """ + + import sys + #energy = re.compile("MD_data\s+([0-9eE.+-]+)\s+([0-9eE.+-]+)") + + fd = open(reference) + reference_energies = [] + for line in fd: + result = line.split() + reference_energies.append(float(result[0])) + fd.close() + + fd = open(current) + current_energies = [] + for line in fd: + result = line.split() + current_energies.append(float(result[0])) + fd.close() + + + if len(reference_energies) != len(current_energies): + raise Exception("[error] different number of MD steps\n" + + (" reference ran for %4d steps\n" % (len(reference_energies))) + + (" current ran for %4d steps\n" % (len(current_energies))) + + " can not compare") + + result = True + for i in range(len(reference_energies)): + diff = abs(reference_energies[i] - current_energies[i]) + if reference_energies[i] != 0: + diff = abs(diff/reference_energies[i]) + if diff > reltol: + print("failure in MD step %d" % (i+1)) + result = False + if not result: + #raise Exception(("[error] when comparing '%s' with '%s'" % (reference, current)) + # + "energies do not agree") + print("NOT PASSED") # ZY + return # ZY + + print("PASSED") + +def main(): + """The main function. + """ + + import argparse, os, sys + + parser = argparse.ArgumentParser(description="""Script to compare MD results by using the total energy""") + parser.add_argument("--reference", + help="The reference output") + parser.add_argument("--current", + help="The current output") + parser.add_argument("--reltol", + help="Relative tolerance when comparing, default is %(default)s", + type=float, + default=1e-10) + options = parser.parse_args() + + compare_MD(options.reference, options.current, options.reltol) + +if __name__ == "__main__": + main() diff --git a/LATTEQEQ_prntchrg/tests/test-optim.py b/LATTEQEQ_prntchrg/tests/test-optim.py new file mode 100755 index 00000000000..e6d34cb5574 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/test-optim.py @@ -0,0 +1,95 @@ +#!/usr/bin/env python + +def compare_coordinates(reference, current, reltol): + """Compare coordinates. + + Given a reference output and the current output, compare the + coordinates to within the relative tolerance given by reltol. + + """ + + import re + position = re.compile("^\s*([a-zA-Z]+)\s+([0-9eE.+-]+)\s+([0-9eE.+-]+)\s+([0-9eE.+-]+)") + + fd = open(reference) + lines = fd.readlines() + fd.close() + + reference_positions = [] + i = 0 + while i < len(lines): + N = int(lines[i]) + i += 2 + reference_positions.append([]) + for j in range(i, i+N): + result = position.search(lines[j]) + reference_positions[-1].append({"name": result.group(1), + "position": [float(result.group(2)), + float(result.group(3)), + float(result.group(4))]}) + i += N + + fd = open(current) + lines = fd.readlines() + fd.close() + + current_positions = [] + i = 0 + while i < len(lines): + N = int(lines[i]) + i += 2 + current_positions.append([]) + for j in range(i, i+N): + result = position.search(lines[j]) + current_positions[-1].append({"name": result.group(1), + "position": [float(result.group(2)), + float(result.group(3)), + float(result.group(4))]}) + i += N + + if len(reference_positions) != len(current_positions): + raise Exception("[error] different number of optimization steps\n" + + (" reference ran for %4d steps\n" % (len(reference_positions))) + + (" current ran for %4d steps\n" % (len(current_positions))) + + " can not compare") + + import math + result = True + for i in range(len(reference_positions)): + rmsd = 0 + for j in range(len(reference_positions[i])): + ref = reference_positions[i][j]["position"] + cur = current_positions[i][j]["position"] + rmsd += (ref[0] - cur[0])**2 + (ref[1] - cur[1])**2 + (ref[2] - cur[2])**2 + rmsd = math.sqrt(rmsd/len(reference_positions[i])) + if rmsd > reltol: + print("failure in optimization step %d" % (i+1)) + print("rmsd = %e" % (rmsd)) + result = False + if not result: + raise Exception(("[error] when comparing '%s' with '%s'" % (reference, current)) + + "structures do not agree") + + print("PASSED") + +def main(): + """The main function. + """ + + import argparse, os, sys + + parser = argparse.ArgumentParser(description="""Script to get compare two optimization results""") + parser.add_argument("--reference", + help="The reference output") + parser.add_argument("--current", + help="The current output") + parser.add_argument("--reltol", + help="Relative tolerance when comparing, default is %(default)s", + type=float, + default=1e-10) + options = parser.parse_args() + + compare_coordinates(options.reference, options.current, options.reltol) + +if __name__ == "__main__": + main() diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/data.0scf.lmp b/LATTEQEQ_prntchrg/tests/tests_lmp/data.0scf.lmp new file mode 100644 index 00000000000..1a1e4d9e0be --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/data.0scf.lmp @@ -0,0 +1,41 @@ + LAMMPS Description + + 24 atoms + + 2 atom types + + 0.0000000000000000 6.2670000000000003 xlo xhi + 0.0000000000000000 6.2670000000000003 ylo yhi + 0.0000000000000000 6.2670000000000003 zlo zhi + + Masses + + 1 15.994915008544922 + 2 1.0078250169754028 + + Atoms + + 1 1 1 0.0 3.08800 3.70000 3.12400 + 2 1 2 0.0 4.05800 3.70000 3.12400 + 3 1 2 0.0 2.76400 3.13200 3.84100 + 4 1 1 0.0 2.47000 0.39000 1.36000 + 5 1 2 0.0 1.54000 0.37000 1.73000 + 6 1 2 0.0 2.48000 0.00000 0.44000 + 7 1 1 0.0 1.99300 0.41700 5.25000 + 8 1 2 0.0 2.39300 1.32700 5.16000 + 9 1 2 0.0 0.99300 0.49700 5.31000 + 10 1 1 0.0 2.05300 6.09700 3.48000 + 11 1 2 0.0 2.12300 5.20700 3.02000 + 12 1 2 0.0 1.11300 0.17000 3.40000 + 13 1 1 0.0 4.90000 5.37700 2.14000 + 14 1 2 0.0 5.51000 6.17700 2.18000 + 15 1 2 0.0 3.95000 5.68700 2.21000 + 16 1 1 0.0 0.92000 3.82700 0.56000 + 17 1 2 0.0 0.00000 3.54700 0.27000 + 18 1 2 0.0 1.23000 4.59700 0.00000 + 19 1 1 0.0 0.89000 2.03700 3.41000 + 20 1 2 0.0 0.72000 2.86700 2.87000 + 21 1 2 0.0 1.79000 1.66700 3.19000 + 22 1 1 0.0 4.45000 4.61700 5.43000 + 23 1 2 0.0 4.75000 3.89700 4.81000 + 24 1 2 0.0 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/data.0scf.rdrestart.lmp b/LATTEQEQ_prntchrg/tests/tests_lmp/data.0scf.rdrestart.lmp new file mode 100644 index 00000000000..1a1e4d9e0be --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/data.0scf.rdrestart.lmp @@ -0,0 +1,41 @@ + LAMMPS Description + + 24 atoms + + 2 atom types + + 0.0000000000000000 6.2670000000000003 xlo xhi + 0.0000000000000000 6.2670000000000003 ylo yhi + 0.0000000000000000 6.2670000000000003 zlo zhi + + Masses + + 1 15.994915008544922 + 2 1.0078250169754028 + + Atoms + + 1 1 1 0.0 3.08800 3.70000 3.12400 + 2 1 2 0.0 4.05800 3.70000 3.12400 + 3 1 2 0.0 2.76400 3.13200 3.84100 + 4 1 1 0.0 2.47000 0.39000 1.36000 + 5 1 2 0.0 1.54000 0.37000 1.73000 + 6 1 2 0.0 2.48000 0.00000 0.44000 + 7 1 1 0.0 1.99300 0.41700 5.25000 + 8 1 2 0.0 2.39300 1.32700 5.16000 + 9 1 2 0.0 0.99300 0.49700 5.31000 + 10 1 1 0.0 2.05300 6.09700 3.48000 + 11 1 2 0.0 2.12300 5.20700 3.02000 + 12 1 2 0.0 1.11300 0.17000 3.40000 + 13 1 1 0.0 4.90000 5.37700 2.14000 + 14 1 2 0.0 5.51000 6.17700 2.18000 + 15 1 2 0.0 3.95000 5.68700 2.21000 + 16 1 1 0.0 0.92000 3.82700 0.56000 + 17 1 2 0.0 0.00000 3.54700 0.27000 + 18 1 2 0.0 1.23000 4.59700 0.00000 + 19 1 1 0.0 0.89000 2.03700 3.41000 + 20 1 2 0.0 0.72000 2.86700 2.87000 + 21 1 2 0.0 1.79000 1.66700 3.19000 + 22 1 1 0.0 4.45000 4.61700 5.43000 + 23 1 2 0.0 4.75000 3.89700 4.81000 + 24 1 2 0.0 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/data.0scf.wrtrestart.lmp b/LATTEQEQ_prntchrg/tests/tests_lmp/data.0scf.wrtrestart.lmp new file mode 100644 index 00000000000..1a1e4d9e0be --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/data.0scf.wrtrestart.lmp @@ -0,0 +1,41 @@ + LAMMPS Description + + 24 atoms + + 2 atom types + + 0.0000000000000000 6.2670000000000003 xlo xhi + 0.0000000000000000 6.2670000000000003 ylo yhi + 0.0000000000000000 6.2670000000000003 zlo zhi + + Masses + + 1 15.994915008544922 + 2 1.0078250169754028 + + Atoms + + 1 1 1 0.0 3.08800 3.70000 3.12400 + 2 1 2 0.0 4.05800 3.70000 3.12400 + 3 1 2 0.0 2.76400 3.13200 3.84100 + 4 1 1 0.0 2.47000 0.39000 1.36000 + 5 1 2 0.0 1.54000 0.37000 1.73000 + 6 1 2 0.0 2.48000 0.00000 0.44000 + 7 1 1 0.0 1.99300 0.41700 5.25000 + 8 1 2 0.0 2.39300 1.32700 5.16000 + 9 1 2 0.0 0.99300 0.49700 5.31000 + 10 1 1 0.0 2.05300 6.09700 3.48000 + 11 1 2 0.0 2.12300 5.20700 3.02000 + 12 1 2 0.0 1.11300 0.17000 3.40000 + 13 1 1 0.0 4.90000 5.37700 2.14000 + 14 1 2 0.0 5.51000 6.17700 2.18000 + 15 1 2 0.0 3.95000 5.68700 2.21000 + 16 1 1 0.0 0.92000 3.82700 0.56000 + 17 1 2 0.0 0.00000 3.54700 0.27000 + 18 1 2 0.0 1.23000 4.59700 0.00000 + 19 1 1 0.0 0.89000 2.03700 3.41000 + 20 1 2 0.0 0.72000 2.86700 2.87000 + 21 1 2 0.0 1.79000 1.66700 3.19000 + 22 1 1 0.0 4.45000 4.61700 5.43000 + 23 1 2 0.0 4.75000 3.89700 4.81000 + 24 1 2 0.0 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/data.2scf.lmp b/LATTEQEQ_prntchrg/tests/tests_lmp/data.2scf.lmp new file mode 100644 index 00000000000..1a1e4d9e0be --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/data.2scf.lmp @@ -0,0 +1,41 @@ + LAMMPS Description + + 24 atoms + + 2 atom types + + 0.0000000000000000 6.2670000000000003 xlo xhi + 0.0000000000000000 6.2670000000000003 ylo yhi + 0.0000000000000000 6.2670000000000003 zlo zhi + + Masses + + 1 15.994915008544922 + 2 1.0078250169754028 + + Atoms + + 1 1 1 0.0 3.08800 3.70000 3.12400 + 2 1 2 0.0 4.05800 3.70000 3.12400 + 3 1 2 0.0 2.76400 3.13200 3.84100 + 4 1 1 0.0 2.47000 0.39000 1.36000 + 5 1 2 0.0 1.54000 0.37000 1.73000 + 6 1 2 0.0 2.48000 0.00000 0.44000 + 7 1 1 0.0 1.99300 0.41700 5.25000 + 8 1 2 0.0 2.39300 1.32700 5.16000 + 9 1 2 0.0 0.99300 0.49700 5.31000 + 10 1 1 0.0 2.05300 6.09700 3.48000 + 11 1 2 0.0 2.12300 5.20700 3.02000 + 12 1 2 0.0 1.11300 0.17000 3.40000 + 13 1 1 0.0 4.90000 5.37700 2.14000 + 14 1 2 0.0 5.51000 6.17700 2.18000 + 15 1 2 0.0 3.95000 5.68700 2.21000 + 16 1 1 0.0 0.92000 3.82700 0.56000 + 17 1 2 0.0 0.00000 3.54700 0.27000 + 18 1 2 0.0 1.23000 4.59700 0.00000 + 19 1 1 0.0 0.89000 2.03700 3.41000 + 20 1 2 0.0 0.72000 2.86700 2.87000 + 21 1 2 0.0 1.79000 1.66700 3.19000 + 22 1 1 0.0 4.45000 4.61700 5.43000 + 23 1 2 0.0 4.75000 3.89700 4.81000 + 24 1 2 0.0 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/data.fullscf.lmp b/LATTEQEQ_prntchrg/tests/tests_lmp/data.fullscf.lmp new file mode 100644 index 00000000000..1a1e4d9e0be --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/data.fullscf.lmp @@ -0,0 +1,41 @@ + LAMMPS Description + + 24 atoms + + 2 atom types + + 0.0000000000000000 6.2670000000000003 xlo xhi + 0.0000000000000000 6.2670000000000003 ylo yhi + 0.0000000000000000 6.2670000000000003 zlo zhi + + Masses + + 1 15.994915008544922 + 2 1.0078250169754028 + + Atoms + + 1 1 1 0.0 3.08800 3.70000 3.12400 + 2 1 2 0.0 4.05800 3.70000 3.12400 + 3 1 2 0.0 2.76400 3.13200 3.84100 + 4 1 1 0.0 2.47000 0.39000 1.36000 + 5 1 2 0.0 1.54000 0.37000 1.73000 + 6 1 2 0.0 2.48000 0.00000 0.44000 + 7 1 1 0.0 1.99300 0.41700 5.25000 + 8 1 2 0.0 2.39300 1.32700 5.16000 + 9 1 2 0.0 0.99300 0.49700 5.31000 + 10 1 1 0.0 2.05300 6.09700 3.48000 + 11 1 2 0.0 2.12300 5.20700 3.02000 + 12 1 2 0.0 1.11300 0.17000 3.40000 + 13 1 1 0.0 4.90000 5.37700 2.14000 + 14 1 2 0.0 5.51000 6.17700 2.18000 + 15 1 2 0.0 3.95000 5.68700 2.21000 + 16 1 1 0.0 0.92000 3.82700 0.56000 + 17 1 2 0.0 0.00000 3.54700 0.27000 + 18 1 2 0.0 1.23000 4.59700 0.00000 + 19 1 1 0.0 0.89000 2.03700 3.41000 + 20 1 2 0.0 0.72000 2.86700 2.87000 + 21 1 2 0.0 1.79000 1.66700 3.19000 + 22 1 1 0.0 4.45000 4.61700 5.43000 + 23 1 2 0.0 4.75000 3.89700 4.81000 + 24 1 2 0.0 4.06000 4.21700 6.26000 diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/data.opt.boxrel.lmp b/LATTEQEQ_prntchrg/tests/tests_lmp/data.opt.boxrel.lmp new file mode 100644 index 00000000000..f9d71e2a63f --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/data.opt.boxrel.lmp @@ -0,0 +1,28 @@ + LAMMPS Description + + 11 atoms + + 2 atom types + + 0.0000000000000000 17.745000000000001 xlo xhi + 0.0000000000000000 12.539999999999999 ylo yhi + 0.0000000000000000 12.250000000000000 zlo zhi + + Masses + + 1 12.01 + 2 1.0079 + + Atoms + + 1 1 1 0.0 7.61600 6.03400 6.13200 + 2 1 1 0.0 8.87400 6.87400 6.26400 + 3 1 2 0.0 6.73400 6.62800 6.39000 + 4 1 2 0.0 7.74700 4.92700 6.87000 + 5 1 2 0.0 7.49300 5.67300 5.10600 + 6 1 1 0.0 10.12700 6.05200 6.01200 + 7 1 2 0.0 8.92100 7.30800 7.26800 + 8 1 2 0.0 8.83300 7.70600 5.55100 + 9 1 2 0.0 10.22500 5.25300 6.75500 + 10 1 2 0.0 11.20500 6.82100 6.12400 + 11 1 2 0.0 10.10600 5.59500 5.01800 diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/data.opt.lmp b/LATTEQEQ_prntchrg/tests/tests_lmp/data.opt.lmp new file mode 100644 index 00000000000..f9d71e2a63f --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/data.opt.lmp @@ -0,0 +1,28 @@ + LAMMPS Description + + 11 atoms + + 2 atom types + + 0.0000000000000000 17.745000000000001 xlo xhi + 0.0000000000000000 12.539999999999999 ylo yhi + 0.0000000000000000 12.250000000000000 zlo zhi + + Masses + + 1 12.01 + 2 1.0079 + + Atoms + + 1 1 1 0.0 7.61600 6.03400 6.13200 + 2 1 1 0.0 8.87400 6.87400 6.26400 + 3 1 2 0.0 6.73400 6.62800 6.39000 + 4 1 2 0.0 7.74700 4.92700 6.87000 + 5 1 2 0.0 7.49300 5.67300 5.10600 + 6 1 1 0.0 10.12700 6.05200 6.01200 + 7 1 2 0.0 8.92100 7.30800 7.26800 + 8 1 2 0.0 8.83300 7.70600 5.55100 + 9 1 2 0.0 10.22500 5.25300 6.75500 + 10 1 2 0.0 11.20500 6.82100 6.12400 + 11 1 2 0.0 10.10600 5.59500 5.01800 diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/energy.0scf.out b/LATTEQEQ_prntchrg/tests/tests_lmp/energy.0scf.out new file mode 100644 index 00000000000..1fdf93665fa --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/energy.0scf.out @@ -0,0 +1,21 @@ + -104.687709586876 + -104.68789308797 + -104.688275723085 + -104.688785010003 + -104.68937495255 + -104.689967701867 + -104.690234227858 + -104.690882261431 + -104.691415429352 + -104.691590041299 + -104.691750719981 + -104.691417267633 + -104.690828901539 + -104.690096203944 + -104.689333518453 + -104.688693074584 + -104.688312812614 + -104.688260529645 + -104.688546269159 + -104.689124644528 + -104.689887670736 diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/energy.0scf.rdrestart.out b/LATTEQEQ_prntchrg/tests/tests_lmp/energy.0scf.rdrestart.out new file mode 100644 index 00000000000..3139c8cbd8b --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/energy.0scf.rdrestart.out @@ -0,0 +1,20 @@ + -104.691748312154 + -104.691414858653 + -104.690826489872 + -104.69009378852 + -104.689331099014 + -104.688690651847 + -104.688310387758 + -104.688258103767 + -104.688543843549 + -104.689122220614 + -104.689885250126 + -104.690700679762 + -104.691468201414 + -104.692052174791 + -104.692385631391 + -104.692452807298 + -104.692256426614 + -104.691851216502 + -104.691314873089 + -104.690705010683 diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/energy.0scf.wrtrestart.out b/LATTEQEQ_prntchrg/tests/tests_lmp/energy.0scf.wrtrestart.out new file mode 100644 index 00000000000..ae85e87ba60 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/energy.0scf.wrtrestart.out @@ -0,0 +1,12 @@ + -104.687709586876 + -104.68789308797 + -104.688275723085 + -104.688785010003 + -104.68937495255 + -104.689967701867 + -104.690234227858 + -104.690882261431 + -104.691415429352 + -104.691590041299 + -104.691750719981 + -104.691417267633 diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/energy.2scf.out b/LATTEQEQ_prntchrg/tests/tests_lmp/energy.2scf.out new file mode 100644 index 00000000000..b50653fb069 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/energy.2scf.out @@ -0,0 +1,21 @@ +-104.687414 +-104.687811 +-104.688217 +-104.688465 +-104.689106 +-104.689480 +-104.690469 +-104.690959 +-104.691256 +-104.691535 +-104.691671 +-104.691325 +-104.690747 +-104.690018 +-104.689260 +-104.688614 +-104.688211 +-104.688136 +-104.688413 +-104.688993 +-104.689770 diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/energy.fullscf.out b/LATTEQEQ_prntchrg/tests/tests_lmp/energy.fullscf.out new file mode 100644 index 00000000000..751f1b73ba5 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/energy.fullscf.out @@ -0,0 +1,21 @@ + -104.687709586876 + -104.68789308797 + -104.688275723085 + -104.688785010003 + -104.68937495255 + -104.689967701867 + -104.690234227858 + -104.690882261431 + -104.691415429352 + -104.691590041299 + -104.691469753496 + -104.690868809572 + -104.690476343914 + -104.69008048306 + -104.689426021291 + -104.688951400831 + -104.688332685512 + -104.688220329536 + -104.688480534049 + -104.689059608618 + -104.689808469211 diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/energy.opt.boxrel.out b/LATTEQEQ_prntchrg/tests/tests_lmp/energy.opt.boxrel.out new file mode 100644 index 00000000000..f6e9a26af0b --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/energy.opt.boxrel.out @@ -0,0 +1,17 @@ +0.0 + -54.953021 + -54.968774 + -54.984269 + -54.999601 + -55.014772 + -55.029815 + -55.04472 + -55.059596 + -55.074436 + -55.089277 + -55.104241 + -55.119275 + -55.134492 + -55.150003 + -55.165867 + -55.182171 diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/energy.opt.out b/LATTEQEQ_prntchrg/tests/tests_lmp/energy.opt.out new file mode 100644 index 00000000000..aedd1d6002c --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/energy.opt.out @@ -0,0 +1,17 @@ +0.0 + -54.953021 + -56.003632 + -56.184544 + -56.243775 + -56.257853 + -56.265657 + -56.267665 + -56.268631 + -56.269542 + -56.269836 + -56.270087 + -56.27019 + -56.270343 + -56.270595 + -56.270751 + -56.270989 diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/in.0scf b/LATTEQEQ_prntchrg/tests/tests_lmp/in.0scf new file mode 100644 index 00000000000..54d508be350 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/in.0scf @@ -0,0 +1,38 @@ +# To be used with the latte-lib input file. + +units metal +atom_style full +atom_modify sort 0 0.0 # This is to avoid sorting the coordinates + +read_data data.0scf.lmp + +velocity all create 0.0 87287 loop geom + +pair_style zero 8.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +compute coulomb all pe/atom + +fix 1 all nve + +fix 2 all latte NULL + +variable latteE equal "(ke + f_2)" +variable kinE equal "ke" +variable potE equal "f_2" +variable myT equal "temp" + +fix 3 all print 1 "Total Energy = ${latteE}" +fix 4 all print 1 "Kin = ${kinE}" +fix 5 all print 1 "Pot = ${potE}" +fix 6 all print 1 "Temp = ${myT}" + +run_style verlet + +run 21 + diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/in.0scf.rdrestart b/LATTEQEQ_prntchrg/tests/tests_lmp/in.0scf.rdrestart new file mode 100644 index 00000000000..53805091dc7 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/in.0scf.rdrestart @@ -0,0 +1,39 @@ +# To be used with the latte-lib input file. + +units metal +atom_style full +atom_modify sort 0 0.0 # This is to avoid sorting the coordinates + +#read_data data.0scf.lmp +read_restart restart.10.md + +#velocity all create 0.0 87287 loop geom + +pair_style zero 8.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +compute coulomb all pe/atom + +fix 1 all nve + +fix 2 all latte NULL + +variable latteE equal "(ke + f_2)" +variable kinE equal "ke" +variable potE equal "f_2" +variable myT equal "temp" + +fix 3 all print 1 "Total Energy = ${latteE}" +fix 4 all print 1 "Kin = ${kinE}" +fix 5 all print 1 "Pot = ${potE}" +fix 6 all print 1 "Temp = ${myT}" + +run_style verlet + +run 20 + diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/in.0scf.wrtrestart b/LATTEQEQ_prntchrg/tests/tests_lmp/in.0scf.wrtrestart new file mode 100644 index 00000000000..1c0ff67bbb8 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/in.0scf.wrtrestart @@ -0,0 +1,40 @@ +# To be used with the latte-lib input file. + +units metal +atom_style full +atom_modify sort 0 0.0 # This is to avoid sorting the coordinates + +read_data data.0scf.lmp + +velocity all create 0.0 87287 loop geom + +pair_style zero 8.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +compute coulomb all pe/atom + +fix 1 all nve + +fix 2 all latte NULL + +variable latteE equal "(ke + f_2)" +variable kinE equal "ke" +variable potE equal "f_2" +variable myT equal "temp" + +fix 3 all print 1 "Total Energy = ${latteE}" +fix 4 all print 1 "Kin = ${kinE}" +fix 5 all print 1 "Pot = ${potE}" +fix 6 all print 1 "Temp = ${myT}" + +restart 10 restart.*.md + +run_style verlet + +run 12 + diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/in.2scf b/LATTEQEQ_prntchrg/tests/tests_lmp/in.2scf new file mode 100644 index 00000000000..54d508be350 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/in.2scf @@ -0,0 +1,38 @@ +# To be used with the latte-lib input file. + +units metal +atom_style full +atom_modify sort 0 0.0 # This is to avoid sorting the coordinates + +read_data data.0scf.lmp + +velocity all create 0.0 87287 loop geom + +pair_style zero 8.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +compute coulomb all pe/atom + +fix 1 all nve + +fix 2 all latte NULL + +variable latteE equal "(ke + f_2)" +variable kinE equal "ke" +variable potE equal "f_2" +variable myT equal "temp" + +fix 3 all print 1 "Total Energy = ${latteE}" +fix 4 all print 1 "Kin = ${kinE}" +fix 5 all print 1 "Pot = ${potE}" +fix 6 all print 1 "Temp = ${myT}" + +run_style verlet + +run 21 + diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/in.fullscf b/LATTEQEQ_prntchrg/tests/tests_lmp/in.fullscf new file mode 100644 index 00000000000..0df18f89b23 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/in.fullscf @@ -0,0 +1,38 @@ +# To be used with the latte-lib input file. + +units metal +atom_style full +atom_modify sort 0 0.0 # This is to avoid sorting the coordinates + +read_data data.fullscf.lmp + +velocity all create 0.0 87287 loop geom + +pair_style zero 8.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +compute coulomb all pe/atom + +fix 1 all nve + +fix 2 all latte NULL + +variable latteE equal "(ke + f_2)" +variable kinE equal "ke" +variable potE equal "f_2" +variable myT equal "temp" + +fix 3 all print 1 "Total Energy = ${latteE}" +fix 4 all print 1 "Kin = ${kinE}" +fix 5 all print 1 "Pot = ${potE}" +fix 6 all print 1 "Temp = ${myT}" + +run_style verlet + +run 21 + diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/in.opt b/LATTEQEQ_prntchrg/tests/tests_lmp/in.opt new file mode 100644 index 00000000000..0750df87d0e --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/in.opt @@ -0,0 +1,45 @@ +# Simple water model with LATTE + +units metal +atom_style full +atom_modify sort 0 0.0 # turn off sorting of the coordinates + +read_data data.opt.lmp + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all latte NULL +fix_modify 2 energy yes + + +thermo_style custom etotal + +# minimization + +thermo 1 +fix 3 all print 1 "Total Energy =" +min_style cg +min_modify dmax 0.1 +min_modify line quadratic +minimize 1.0e-6 1.0e-6 10000 10000 diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/in.opt.boxrel b/LATTEQEQ_prntchrg/tests/tests_lmp/in.opt.boxrel new file mode 100644 index 00000000000..75b75dbcae7 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/in.opt.boxrel @@ -0,0 +1,44 @@ +# Simple water model with LATTE + +units metal +atom_style full +atom_modify sort 0 0.0 # turn off sorting of the coordinates + +read_data data.opt.boxrel.lmp + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all box/relax iso 0.0 vmax 0.001 + +fix 2 all latte NULL +fix_modify 2 energy yes + +thermo_style custom etotal + +# minimization + +thermo 1 +fix 3 all print 1 "Total Energy =" +min_style cg +min_modify dmax 0.1 +min_modify line quadratic +minimize 1.0e-6 1.0e-6 10000 10000 diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/latte.0scf.in b/LATTEQEQ_prntchrg/tests/tests_lmp/latte.0scf.in new file mode 100644 index 00000000000..dbc8e1ef587 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/latte.0scf.in @@ -0,0 +1,44 @@ + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/latte.0scf.rdrestart.in b/LATTEQEQ_prntchrg/tests/tests_lmp/latte.0scf.rdrestart.in new file mode 100644 index 00000000000..98a91f5082d --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/latte.0scf.rdrestart.in @@ -0,0 +1,68 @@ + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + RESTARTLIB= 1 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + MAXITER= -1 + UDNEIGH= 1 + DT= 0.25 + TEMPERATURE= 1.0e-30 RNDIST= GAUSSIAN SEEDINIT= UNIFORM + DUMPFREQ= 250 + RSFREQ= 500 + WRTFREQ= 1 + TOINITTEMP5= 1 + THERMPER= 500 + THERMRUN= 50000 + NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 + PTARGET= 0.0 NPTTYPE= ISO + SHOCKON= 0 + SHOCKSTART= 100000 + SHOCKDIR= 1 + UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 + MDADAPT= 0 + GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} + + diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/latte.0scf.wrtrestart.in b/LATTEQEQ_prntchrg/tests/tests_lmp/latte.0scf.wrtrestart.in new file mode 100644 index 00000000000..03280dcab71 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/latte.0scf.wrtrestart.in @@ -0,0 +1,51 @@ + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + +#Controls for QMD +MDCONTROL{ + RSFREQ= 10 + RSLEVEL= 2 +} + + diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/latte.2scf.in b/LATTEQEQ_prntchrg/tests/tests_lmp/latte.2scf.in new file mode 100644 index 00000000000..b5d08593e9c --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/latte.2scf.in @@ -0,0 +1,44 @@ + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 2 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/latte.fullscf.in b/LATTEQEQ_prntchrg/tests/tests_lmp/latte.fullscf.in new file mode 100644 index 00000000000..cfea945cb14 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/latte.fullscf.in @@ -0,0 +1,43 @@ +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/latte.opt.boxrel.in b/LATTEQEQ_prntchrg/tests/tests_lmp/latte.opt.boxrel.in new file mode 100644 index 00000000000..34d9885a710 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/latte.opt.boxrel.in @@ -0,0 +1,50 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + diff --git a/LATTEQEQ_prntchrg/tests/tests_lmp/latte.opt.in b/LATTEQEQ_prntchrg/tests/tests_lmp/latte.opt.in new file mode 100644 index 00000000000..34d9885a710 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/tests_lmp/latte.opt.in @@ -0,0 +1,50 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it if it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the kewords is not important in this file. + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 0.0 + NORECS= 1 + ENTROPYKIND= 1 + PPOTON= 1 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 0 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 +} + diff --git a/LATTEQEQ_prntchrg/tests/timer_cpu_time b/LATTEQEQ_prntchrg/tests/timer_cpu_time new file mode 100755 index 00000000000..da831c80225 Binary files /dev/null and b/LATTEQEQ_prntchrg/tests/timer_cpu_time differ diff --git a/LATTEQEQ_prntchrg/tests/timer_cpu_time.f90 b/LATTEQEQ_prntchrg/tests/timer_cpu_time.f90 new file mode 100644 index 00000000000..080119e1db6 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/timer_cpu_time.f90 @@ -0,0 +1,667 @@ +program main + +!*****************************************************************************80 +! +!! MAIN is the main program for TIMER_CPU_TIME. +! +! Discussion: +! +! TIMER_CPU_TIME uses CPU_TIME as the timer. +! +! Licensing: +! +! This code is distributed under the GNU LGPL license. +! +! Modified: +! +! 06 February 2007 +! +! Author: +! +! John Burkardt +! + implicit none + + call timestamp ( ) + + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) 'TIMER_CPU_TIME' + write ( *, '(a)' ) ' FORTRAN90 version.' + write ( *, '(a)' ) ' Demonstrate the use of the CPU_TIME timer.' + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' CPU_TIME is a FORTRAN 95 built in routine.' + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' call cpu_time ( reading )' + + call test01 ( ) + call test02 ( ) + call test03 ( ) + call test04 ( ) + call test05 ( ) +! +! Terminate. +! + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) 'TIMER_CPU_TIME' + write ( *, '(a)' ) ' Normal end of execution.' + + write ( *, '(a)' ) ' ' + call timestamp ( ) + + stop +end +subroutine test01 ( ) + +!*****************************************************************************80 +! +!! TEST01 times the FORTRAN90 RANDOM_NUMBER routine. +! +! Licensing: +! +! This code is distributed under the GNU LGPL license. +! +! Modified: +! +! 20 May 2009 +! +! Author: +! +! John Burkardt +! + implicit none + + integer ( kind = 4 ), parameter :: n_log_min = 0 + integer ( kind = 4 ), parameter :: n_log_max = 20 + integer ( kind = 4 ), parameter :: n_min = 2**n_log_min + integer ( kind = 4 ), parameter :: n_max = 2**n_log_max + integer ( kind = 4 ), parameter :: rep_num = 5 + + real ( kind = 8 ) delta(n_log_min:n_log_max,rep_num+3) + integer ( kind = 4 ) n + integer ( kind = 4 ) n_log + integer ( kind = 4 ) rep + real ( kind = 8 ) time1 + real ( kind = 8 ) time2 + real ( kind = 8 ) x(n_max) + + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) 'TEST01' + write ( *, '(a)' ) ' Time the FORTRAN90 RANDOM_NUMBER routine:' + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' call random_number ( x(1:n) )' + write ( *, '(a)' ) ' ' + write ( *, '(a,i12)' ) ' Data vectors will be of minimum size ', n_min + write ( *, '(a,i12)' ) ' Data vectors will be of maximum size ', n_max + write ( *, '(a,i12)' ) ' Number of repetitions of the operation: ', rep_num + + do n_log = n_log_min, n_log_max + + do rep = 1, rep_num + + n = 2**( n_log ) + + call cpu_time ( time1 ) + + call random_number ( harvest = x(1:n) ) + + call cpu_time ( time2 ) + + delta(n_log,rep) = time2 - time1 + + end do + + delta(n_log,rep_num+1) = minval ( delta(n_log,1:rep_num) ) + delta(n_log,rep_num+2) = sum ( delta(n_log,1:rep_num) ) & + / real ( rep_num, kind = 8 ) + delta(n_log,rep_num+3) = maxval ( delta(n_log,1:rep_num) ) + + end do + + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' Timing results:' + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' Vector Size Rep #1 Rep #2 Rep #3 ' & + // 'Rep #4 Rep #5 Min Ave Max' + write ( *, '(a)' ) ' ' + do n_log = n_log_min, n_log_max + n = 2**( n_log ) + write ( *, '(i10,8f14.6)' ) n, delta(n_log,1:rep_num+3) + end do + + return +end +subroutine test02 ( ) + +!*****************************************************************************80 +! +!! TEST02 times the vectorized EXP routine. +! +! Licensing: +! +! This code is distributed under the GNU LGPL license. +! +! Modified: +! +! 06 February 2007 +! +! Author: +! +! John Burkardt +! + implicit none + + integer ( kind = 4 ), parameter :: n_log_min = 12 + integer ( kind = 4 ), parameter :: n_log_max = 22 + integer ( kind = 4 ), parameter :: n_min = 2**n_log_min + integer ( kind = 4 ), parameter :: n_max = 2**n_log_max + integer ( kind = 4 ), parameter :: n_rep = 5 + + real ( kind = 8 ) delta(n_log_max,n_rep) + integer ( kind = 4 ) func + integer ( kind = 4 ) i_rep + integer ( kind = 4 ) n + integer ( kind = 4 ) n_log + real ( kind = 8 ), parameter :: pi = 3.141592653589793D+00 + real ( kind = 8 ) time1 + real ( kind = 8 ) time2 + real ( kind = 8 ) x(n_max) + real ( kind = 8 ) y(n_max) + + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) 'TEST02' + write ( *, '(a)' ) ' Time vectorized operations:' + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' y(1:n) = x(1:n) ' + write ( *, '(a)' ) ' y(1:n) = PI * x(1:n) ' + write ( *, '(a)' ) ' y(1:n) = sqrt ( x(1:n) )' + write ( *, '(a)' ) ' y(1:n) = exp ( x(1:n) )' + write ( *, '(a)' ) ' ' + write ( *, '(a,i12)' ) ' Data vectors will be of minimum size ', n_min + write ( *, '(a,i12)' ) ' Data vectors will be of maximum size ', n_max + write ( *, '(a,i12)' ) ' Number of repetitions of the operation: ', n_rep + + do func = 1, 4 + + do i_rep = 1, n_rep + + do n_log = n_log_min, n_log_max + + n = 2**( n_log ) + + call random_number ( harvest = x(1:n) ) + + call cpu_time ( time1 ) + + if ( func == 1 ) then + y(1:n) = x(1:n) + else if ( func == 2 ) then + y(1:n) = pi * x(1:n) + else if ( func == 3 ) then + y(1:n) = sqrt ( x(1:n) ) + else if ( func == 4 ) then + y(1:n) = exp ( x(1:n) ) + end if + + call cpu_time ( time2 ) + + delta(n_log,i_rep) = time2 - time1 + + end do + + end do + + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' Timing Results:' + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' Vector Size Rep #1 Rep #2 ' & + // 'Rep #3 Rep #4 Rep #5' + write ( *, '(a)' ) ' ' + do n_log = n_log_min, n_log_max + n = 2**( n_log ) + write ( *, '(i10,5f14.6)' ) n, delta(n_log,1:n_rep) + end do + + end do + + return +end +subroutine test03 ( ) + +!*****************************************************************************80 +! +!! TEST03 times the unvectorized EXP routine. +! +! Licensing: +! +! This code is distributed under the GNU LGPL license. +! +! Modified: +! +! 06 February 2007 +! +! Author: +! +! John Burkardt +! + implicit none + + integer ( kind = 4 ), parameter :: n_log_min = 12 + integer ( kind = 4 ), parameter :: n_log_max = 22 + integer ( kind = 4 ), parameter :: n_min = 2**n_log_min + integer ( kind = 4 ), parameter :: n_max = 2**n_log_max + integer ( kind = 4 ), parameter :: n_rep = 5 + + real ( kind = 8 ) delta(n_log_max,n_rep) + integer ( kind = 4 ) func + integer ( kind = 4 ) i + integer ( kind = 4 ) i_rep + integer ( kind = 4 ) n + integer ( kind = 4 ) n_log + real ( kind = 8 ), parameter :: pi = 3.141592653589793D+00 + real ( kind = 8 ) time1 + real ( kind = 8 ) time2 + real ( kind = 8 ) x(n_max) + real ( kind = 8 ) y(n_max) + + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) 'TEST03' + write ( *, '(a)' ) ' Time the unvectorized loops:' + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' do i = 1, n' + write ( *, '(a)' ) ' y(i) = x(i) ' + write ( *, '(a)' ) ' y(i) = PI * x(i) ' + write ( *, '(a)' ) ' y(i) = sqrt ( x(i) )' + write ( *, '(a)' ) ' y(i) = exp ( x(i) )' + write ( *, '(a)' ) ' end do' + write ( *, '(a)' ) ' ' + write ( *, '(a,i12)' ) ' Data vectors will be of minimum size ', n_min + write ( *, '(a,i12)' ) ' Data vectors will be of maximum size ', n_max + write ( *, '(a,i12)' ) ' Number of repetitions of the operation: ', n_rep + + do func = 1, 4 + + do i_rep = 1, n_rep + + do n_log = n_log_min, n_log_max + + n = 2**( n_log ) + + call random_number ( harvest = x(1:n) ) + + call cpu_time ( time1 ) + + if ( func == 1 ) then + do i = 1, n + y(i) = x(i) + end do + else if ( func == 2 ) then + do i = 1, n + y(i) = pi * x(i) + end do + else if ( func == 3 ) then + do i = 1, n + y(i) = sqrt ( x(i) ) + end do + else if ( func == 4 ) then + do i = 1, n + y(i) = exp ( x(i) ) + end do + end if + + call cpu_time ( time2 ) + + delta(n_log,i_rep) = time2 - time1 + + end do + + end do + + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' Timing Results:' + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' Vector Size Rep #1 Rep #2 ' & + // 'Rep #3 Rep #4 Rep #5' + write ( *, '(a)' ) ' ' + do n_log = n_log_min, n_log_max + n = 2**( n_log ) + write ( *, '(i10,5f14.6)' ) n, delta(n_log,1:n_rep) + end do + + end do + + return +end +subroutine test04 ( ) + +!*****************************************************************************80 +! +!! TEST04 times the 2D nearest neighbor problem. +! +! Licensing: +! +! This code is distributed under the GNU LGPL license. +! +! Modified: +! +! 06 February 2007 +! +! Author: +! +! John Burkardt +! + implicit none + + integer ( kind = 4 ), parameter :: n_log_min = 10 + integer ( kind = 4 ), parameter :: n_log_max = 20 + integer ( kind = 4 ), parameter :: n_min = 2**n_log_min + integer ( kind = 4 ), parameter :: n_max = 2**n_log_max + integer ( kind = 4 ), parameter :: n_rep = 5 + + real ( kind = 8 ) delta(n_log_max,n_rep) + real ( kind = 8 ) dist_i + real ( kind = 8 ) dist_min + integer ( kind = 4 ) i + integer ( kind = 4 ) i_min + integer ( kind = 4 ) i_rep + integer ( kind = 4 ) n + integer ( kind = 4 ) n_log + real ( kind = 8 ) time1 + real ( kind = 8 ) time2 + real ( kind = 8 ) x(2,n_max) + real ( kind = 8 ) y(2) + + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) 'TEST04' + write ( *, '(a)' ) ' Time the 2D nearest neighbor problem.' + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' Given X(2,N) and Y(2),' + write ( *, '(a)' ) ' find X(2,*) closest to Y(2).' + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' do i = 1, n' + write ( *, '(a)' ) ' if distance ( x(2,i), y ) < minimum so far' + write ( *, '(a)' ) ' x_min = x(2,i)' + write ( *, '(a)' ) ' end do' + write ( *, '(a)' ) ' ' + write ( *, '(a,i12)' ) ' Data vectors will be of minimum size ', n_min + write ( *, '(a,i12)' ) ' Data vectors will be of maximum size ', n_max + write ( *, '(a,i12)' ) ' Number of repetitions of the operation: ', n_rep + + call random_number ( harvest = x(1:2,1:n_max) ) + call random_number ( harvest = y(1:2) ) + + do i_rep = 1, n_rep + + do n_log = n_log_min, n_log_max + + n = 2**( n_log ) + + call cpu_time ( time1 ) + + dist_min = huge ( dist_min ) + i_min = 0 + do i = 1, n + dist_i = sum ( ( x(1:2,i) - y(1:2) )**2 ) + if ( dist_i < dist_min ) then + dist_min = dist_i + i_min = i + end if + end do + + call cpu_time ( time2 ) + + delta(n_log,i_rep) = time2 - time1 + + end do + + end do + + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' Timing Results:' + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' Vector Size Rep #1 Rep #2 Rep #3 ' & + // 'Rep #4 Rep #5' + write ( *, '(a)' ) ' ' + do n_log = n_log_min, n_log_max + n = 2**( n_log ) + write ( *, '(i10,5f14.6)' ) n, delta(n_log,1:n_rep) + end do + + return +end +subroutine test05 ( ) + +!*****************************************************************************80 +! +!! TEST05 times the matrix multiplication problem problem. +! +! Licensing: +! +! This code is distributed under the GNU LGPL license. +! +! Modified: +! +! 05 March 2008 +! +! Author: +! +! John Burkardt +! + implicit none + + integer ( kind = 4 ), parameter :: l_log_min = 1 + integer ( kind = 4 ), parameter :: l_log_max = 5 + integer ( kind = 4 ), parameter :: l_min = 4**l_log_min + integer ( kind = 4 ), parameter :: l_max = 4**l_log_max + integer ( kind = 4 ), parameter :: rep_num = 5 + + real ( kind = 8 ), allocatable, dimension ( :, : ) :: a + real ( kind = 8 ), allocatable, dimension ( :, : ) :: b + real ( kind = 8 ), allocatable, dimension ( :, : ) :: c + real ( kind = 8 ) delta(l_log_min:l_log_max,rep_num) + integer ( kind = 4 ) i + integer ( kind = 4 ) j + integer ( kind = 4 ) k + integer ( kind = 4 ) l + integer ( kind = 4 ) l_log + integer ( kind = 4 ) m + integer ( kind = 4 ) n + integer ( kind = 4 ) rep + real ( kind = 8 ) time1 + real ( kind = 8 ) time2 + + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) 'TEST05' + write ( *, '(a)' ) ' Time the matrix multiplication problem.' + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' Compute C = A * B' + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' where' + write ( *, '(a)' ) ' A is an L by M matrix,' + write ( *, '(a)' ) ' B is an M by N matrix,' + write ( *, '(a)' ) ' and so' + write ( *, '(a)' ) ' C is an L by N matrix.' + write ( *, '(a)' ) ' ' + write ( *, '(a,i12)' ) ' Minimum value of L = M = N = ', l_min + write ( *, '(a,i12)' ) ' Maximum value of L = M = N = ', l_max + write ( *, '(a,i12)' ) ' Number of repetitions of the operation: ', rep_num + + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' Use nested DO loops for matrix multiplication.' + + do rep = 1, rep_num + + do l_log = l_log_min, l_log_max - 1 + + l = 4**( l_log ) + m = l + n = l + + allocate ( a(1:l,1:l) ) + allocate ( b(1:l,1:l) ) + allocate ( c(1:l,1:l) ) + + call random_number ( harvest = a(1:l,1:l) ) + call random_number ( harvest = b(1:l,1:l) ) + + call cpu_time ( time1 ) + + do i = 1, l + do j = 1, l + c(i,j) = 0.0D+00 + do k = 1, l + c(i,j) = c(i,j) + a(i,k) * b(k,j) + end do + end do + end do + + call cpu_time ( time2 ) + + delta(l_log,rep) = time2 - time1 + + deallocate ( a ) + deallocate ( b ) + deallocate ( c ) + + end do + + end do + + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' Timing results using nested DO loops:' + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' Vector Size Rep #1 Rep #2 Rep #3 ' & + // 'Rep #4 Rep #5' + write ( *, '(a)' ) ' ' + do l_log = l_log_min, l_log_max - 1 + l = 4**( l_log ) + write ( *, '(i10,5f14.6)' ) l, delta(l_log,1:rep_num) + end do + + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' Use the MATMUL routine for matrix multiplication.' + + do rep = 1, rep_num + + do l_log = l_log_min, l_log_max + + l = 4**( l_log ) + m = l + n = l + + allocate ( a(1:l,1:l) ) + allocate ( b(1:l,1:l) ) + allocate ( c(1:l,1:l) ) + + call random_number ( harvest = a(1:l,1:l) ) + call random_number ( harvest = b(1:l,1:l) ) + + call cpu_time ( time1 ) + + c = matmul ( a, b ) + + call cpu_time ( time2 ) + + delta(l_log,rep) = time2 - time1 + + deallocate ( a ) + deallocate ( b ) + deallocate ( c ) + + end do + + end do + + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' Timing results using MATMUL:' + write ( *, '(a)' ) ' ' + write ( *, '(a)' ) ' Vector Size Rep #1 Rep #2 Rep #3 ' & + // 'Rep #4 Rep #5' + write ( *, '(a)' ) ' ' + do l_log = l_log_min, l_log_max + l = 4**( l_log ) + write ( *, '(i10,5f14.6)' ) l, delta(l_log,1:rep_num) + end do + + return +end +subroutine timestamp ( ) + +!*****************************************************************************80 +! +!! TIMESTAMP prints the current YMDHMS date as a time stamp. +! +! Example: +! +! May 31 2001 9:45:54.872 AM +! +! Licensing: +! +! This code is distributed under the GNU LGPL license. +! +! Modified: +! +! 31 May 2001 +! +! Author: +! +! John Burkardt +! +! Parameters: +! +! None +! + implicit none + + character ( len = 8 ) ampm + integer ( kind = 4 ) d + character ( len = 8 ) date + integer ( kind = 4 ) h + integer ( kind = 4 ) m + integer ( kind = 4 ) mm + character ( len = 9 ), parameter, dimension(12) :: month = (/ & + 'January ', 'February ', 'March ', 'April ', & + 'May ', 'June ', 'July ', 'August ', & + 'September', 'October ', 'November ', 'December ' /) + integer ( kind = 4 ) n + integer ( kind = 4 ) s + character ( len = 10 ) time + integer ( kind = 4 ) values(8) + integer ( kind = 4 ) y + character ( len = 5 ) zone + + call date_and_time ( date, time, zone, values ) + + y = values(1) + m = values(2) + d = values(3) + h = values(5) + n = values(6) + s = values(7) + mm = values(8) + + if ( h < 12 ) then + ampm = 'AM' + else if ( h == 12 ) then + if ( n == 0 .and. s == 0 ) then + ampm = 'Noon' + else + ampm = 'PM' + end if + else + h = h - 12 + if ( h < 12 ) then + ampm = 'PM' + else if ( h == 12 ) then + if ( n == 0 .and. s == 0 ) then + ampm = 'Midnight' + else + ampm = 'AM' + end if + end if + end if + + write ( *, '(a,1x,i2,1x,i4,2x,i2,a1,i2.2,a1,i2.2,a1,i3.3,1x,a)' ) & + trim ( month(m) ), d, y, h, ':', n, ':', s, '.', mm, trim ( ampm ) + + return +end diff --git a/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam-new/bondints.table b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam-new/bondints.table new file mode 100644 index 00000000000..568da2e1c22 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam-new/bondints.table @@ -0,0 +1,1384 @@ + Noint= 31 + U U sss + 41 + 0.200000 0.973630 -13.481772 + 0.400000 0.905246 -9.285695 + 0.600000 0.815561 -5.700568 + 0.800000 0.720128 -3.638461 + 1.000000 0.626372 -2.259606 + 1.200000 0.539222 -0.690625 + 1.400000 0.465205 0.886193 + 1.600000 0.409379 1.909940 + 1.800000 0.371935 2.226708 + 2.000000 0.348779 2.018758 + 2.200000 0.334046 1.537389 + 2.400000 0.322274 0.977243 + 2.600000 0.309551 0.454593 + 2.800000 0.293753 0.023837 + 3.000000 0.274257 -0.299434 + 3.200000 0.251463 -0.520282 + 3.400000 0.226336 -0.653073 + 3.600000 0.200053 -0.715306 + 3.800000 0.173759 -0.724313 + 4.000000 0.148430 -0.695686 + 4.200000 0.124813 -0.642542 + 4.400000 0.103404 -0.575439 + 4.600000 0.084476 -0.502431 + 4.800000 0.068108 -0.429314 + 5.000000 0.054233 -0.360034 + 5.200000 0.042683 -0.297012 + 5.400000 0.033225 -0.241474 + 5.600000 0.025597 -0.193772 + 5.800000 0.019528 -0.153663 + 6.000000 0.014762 -0.120574 + 6.200000 0.011062 -0.093662 + 6.400000 0.008222 -0.072083 + 6.600000 0.006064 -0.054994 + 6.800000 0.004439 -0.041579 + 7.000000 0.003227 -0.031184 + 7.200000 0.002330 -0.023211 + 7.400000 0.001672 -0.017116 + 7.600000 0.001192 -0.012544 + 7.800000 0.000845 -0.009116 + 8.000000 0.000595 -0.006585 + 8.200000 0.000417 -0.004735 + U U sds + 41 + 0.200000 0.022161 -0.601725 + 0.400000 0.080839 -1.954431 + 0.600000 0.158617 -3.304442 + 0.800000 0.237074 -4.696440 + 1.000000 0.299366 -6.346158 + 1.200000 0.330251 -7.701557 + 1.400000 0.321177 -7.981671 + 1.600000 0.275261 -7.135532 + 1.800000 0.204834 -5.656322 + 2.000000 0.125124 -4.049000 + 2.200000 0.049131 -2.620810 + 2.400000 -0.014734 -1.492027 + 2.600000 -0.062731 -0.668121 + 2.800000 -0.094664 -0.103893 + 3.000000 -0.112462 0.258073 + 3.200000 -0.119006 0.470730 + 3.400000 -0.117323 0.577643 + 3.600000 -0.110136 0.612664 + 3.800000 -0.099666 0.601018 + 4.000000 -0.087603 0.560963 + 4.200000 -0.075151 0.505370 + 4.400000 -0.063123 0.443001 + 4.600000 -0.052022 0.379708 + 4.800000 -0.042125 0.319217 + 5.000000 -0.033546 0.263760 + 5.200000 -0.026288 0.214562 + 5.400000 -0.020279 0.172030 + 5.600000 -0.015401 0.136084 + 5.800000 -0.011515 0.106288 + 6.000000 -0.008474 0.082015 + 6.200000 -0.006136 0.062532 + 6.400000 -0.004369 0.047130 + 6.600000 -0.003056 0.035103 + 6.800000 -0.002097 0.025824 + 7.000000 -0.001409 0.018749 + 7.200000 -0.000924 0.013442 + 7.400000 -0.000590 0.009470 + 7.600000 -0.000364 0.006585 + 7.800000 -0.000214 0.004490 + 8.000000 -0.000119 0.002993 + 8.200000 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O sps 9.576296 -1.156217 -0.494803 0.000000 0.000000 1.200000 3.500000 4.000000 -0.373027 -0.776043 -1.019920 0.257539 -0.102838 1.200000 3.500000 4.000000 +O C sps 14.037374 -1.192632 -0.654572 0.000000 0.000000 1.200000 3.500000 4.000000 -0.458068 -1.035067 -0.937868 0.190562 -0.077841 1.200000 3.500000 4.000000 +C O pps 9.331152 -0.718120 -0.822100 0.000000 0.000000 1.200000 3.500000 4.000000 -0.322293 0.795473 -3.476601 2.589965 -0.897800 1.200000 3.500000 4.000000 +C O ppp -5.334367 -2.263939 -0.204910 0.000000 0.000000 1.200000 3.500000 4.000000 0.244570 -1.922717 -0.573671 -0.057280 -0.004108 1.200000 3.500000 4.000000 +C N sss -7.010061 -1.730597 -0.575559 0.000000 0.000000 1.500000 3.500000 4.000000 0.263438 -1.754525 -0.584215 -0.007801 -0.021729 1.500000 3.500000 4.000000 +C N sps 7.543283 -1.293768 -0.624363 0.000000 0.000000 1.500000 3.500000 4.000000 -0.326609 -1.197485 -0.807786 0.134891 -0.084373 1.500000 3.500000 4.000000 +N C sps 9.090970 -1.494255 -0.616711 0.000000 0.000000 1.500000 3.500000 4.000000 -0.337943 -1.335442 -0.769693 0.119373 -0.079493 1.500000 3.500000 4.000000 +C N pps 6.892240 -0.931920 -0.769164 0.000000 0.000000 1.500000 3.500000 4.000000 -0.350240 -0.467439 -1.849316 1.854403 -0.988471 1.500000 3.500000 4.000000 +C N ppp -2.903346 -2.149349 -0.253006 0.000000 0.000000 1.500000 3.500000 4.000000 0.158424 -2.114409 -0.582346 -0.051076 -0.006183 1.500000 3.500000 4.000000 +C C sss -9.404207 -1.363297 -0.507128 0.000000 0.000000 1.400000 3.500000 4.000000 0.346977 -1.519820 -0.570812 -0.013518 -0.015829 1.400000 3.500000 4.000000 +C C sps 8.662429 -1.047410 -0.661999 0.000000 0.000000 1.400000 3.500000 4.000000 -0.400467 -0.984048 -0.853949 0.157178 -0.073381 1.400000 3.500000 4.000000 +C C pps 6.811512 -0.552299 -0.776890 0.000000 0.000000 1.400000 3.500000 4.000000 -0.382417 0.102889 -2.786680 2.646356 -1.134320 1.400000 3.500000 4.000000 +C C ppp -3.550127 -1.925572 -0.132715 0.000000 0.000000 1.400000 3.500000 4.000000 0.214357 -1.948923 -0.578323 -0.034356 -0.007257 1.400000 3.500000 4.000000 +H C sss -9.072577 -1.393093 -0.430611 0.000000 0.000000 1.100000 3.500000 4.000000 0.416003 -1.459596 -0.654874 0.009140 -0.012658 1.100000 3.500000 4.000000 +H C sps 8.176008 -0.985177 -0.427403 0.000000 0.000000 1.100000 3.500000 4.000000 -0.495695 -0.901626 -1.007214 0.189808 -0.057087 1.100000 3.500000 4.000000 +H H sss -9.340000 -1.145903 -0.391777 0.000000 0.000000 0.750000 3.500000 4.000000 0.575007 -1.391261 -0.778831 0.080209 -0.017759 0.750000 3.500000 4.000000 +O O sss -12.737687 -1.851608 -0.666621 0.000000 0.000000 1.200000 3.500000 4.000000 0.296445 -1.911896 -0.663451 0.038054 -0.046608 1.200000 3.500000 4.000000 +O O sps 13.683050 -1.684554 -0.468349 0.000000 0.000000 1.200000 3.500000 4.000000 -0.362143 -1.285274 -0.939591 0.204641 -0.106438 1.200000 3.500000 4.000000 +O O pps 9.460772 -1.211748 -0.581016 0.000000 0.000000 1.200000 3.500000 4.000000 -0.312044 0.121814 -2.519352 1.681266 -0.644566 1.200000 3.500000 4.000000 +O O ppp -4.494595 -2.709223 -0.284124 0.000000 0.000000 1.200000 3.500000 4.000000 0.193010 -2.168462 -0.580629 -0.105104 0.004891 1.200000 3.500000 4.000000 +H O sss -12.230931 -1.808632 -0.421164 0.000000 0.000000 1.000000 3.500000 4.000000 0.404725 -1.702546 -0.707938 0.074904 -0.039922 1.000000 3.500000 4.000000 +H O sps 9.466088 -1.321262 -0.386336 0.000000 0.000000 1.000000 3.500000 4.000000 -0.447660 -0.952979 -1.163537 0.400616 -0.156965 1.000000 3.500000 4.000000 +N N sss -7.710330 -2.365312 -0.525527 0.000000 0.000000 1.500000 3.500000 4.000000 0.231654 -1.879002 -0.572765 -0.004579 -0.031106 1.500000 3.500000 4.000000 +N N sps 8.222314 -1.612118 -0.690081 0.000000 0.000000 1.500000 3.500000 4.000000 -0.305271 -1.385158 -0.751032 0.114531 -0.090839 1.500000 3.500000 4.000000 +N N pps 7.178570 -1.176467 -0.571049 0.000000 0.000000 1.500000 3.500000 4.000000 -0.324668 -0.547805 -1.638658 1.495168 -0.827868 1.500000 3.500000 4.000000 +N N ppp -2.829344 -2.408049 -0.387709 0.000000 0.000000 1.500000 3.500000 4.000000 0.142909 -2.162036 -0.571942 -0.071640 -0.004682 1.500000 3.500000 4.000000 +H N sss -12.095890 -1.519057 -0.277247 0.000000 0.000000 1.000000 3.500000 4.000000 0.446693 -1.500463 -0.657448 0.065741 -0.037004 1.000000 3.500000 4.000000 +H N sps 9.851338 -1.231616 -0.370836 0.000000 0.000000 1.000000 3.500000 4.000000 -0.501530 -0.785734 -1.123232 0.394878 -0.148501 1.000000 3.500000 4.000000 diff --git a/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/2016_parameters_previous_version/ppots.nonortho b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/2016_parameters_previous_version/ppots.nonortho new file mode 100644 index 00000000000..1b9b66c0a1a --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/2016_parameters_previous_version/ppots.nonortho @@ -0,0 +1,12 @@ +Nopps= 10 +Ele1 Ele2 A0 A1 A2 A3 A4 A5 A6 C R1 Rcut +N O 13.182426 20.050322 -46.806321 38.206953 -12.319656 0.000000 0.000000 0.000000 1.600000 1.700000 +C N 88.953762 10.294988 -27.706877 22.101434 -6.836438 0.000000 0.000000 0.000000 1.600000 1.700000 +C O 0.944093 30.116337 -59.608215 45.107654 -13.178839 0.000000 0.000000 0.000000 1.600000 1.700000 +C H 104.889589 3.971095 -23.823043 26.408093 -11.317522 0.000000 0.000000 0.000000 1.200000 1.300000 +C C 3.962931 24.467772 -51.156024 39.031644 -11.342979 0.000000 0.000000 0.000000 1.600000 1.700000 +H H 38.512100 3.887860 -37.769100 57.083500 -34.512200 0.000000 0.000000 0.000000 0.900000 1.000000 +N N 43.228899 15.004605 -36.621777 29.234888 -8.912743 0.000000 0.000000 0.000000 1.600000 1.700000 +N H 0.625470 28.081241 -63.414297 53.286361 -17.352234 0.000000 0.000000 0.000000 1.300000 1.400000 +O O 10.999870 19.303033 -45.747853 37.946431 -11.935755 0.000000 0.000000 0.000000 1.500000 1.600000 +O H 0.481176 33.175383 -81.158683 74.935408 -26.792315 0.000000 0.000000 0.000000 1.200000 1.300000 diff --git a/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/JCTC-2017.params/bondints.nonortho b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/JCTC-2017.params/bondints.nonortho new file mode 100644 index 00000000000..f032b13a197 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/JCTC-2017.params/bondints.nonortho @@ -0,0 +1,36 @@ +Noints= 34 +E1 E2 Kind H0 B1 B2 B3 B4 R0 R1 Rcut H0 B1 B2 B3 B4 R0 R1 Rcut + N O sss -9.360078 -1.293118 -0.379415 0.000000 0.000000 1.200000 3.500000 4.000000 0.340064 -1.703613 -0.622348 0.036738 -0.040158 1.200000 3.500000 4.000000 + N O sps 10.309052 -0.981652 -0.828497 0.000000 0.000000 1.200000 3.500000 4.000000 -0.370946 -1.040947 -0.931097 0.252441 -0.115450 1.200000 3.500000 4.000000 + O N sps 10.723048 -0.454312 -0.916563 0.000000 0.000000 1.200000 3.500000 4.000000 -0.420014 -1.107918 -0.905594 0.188424 -0.088365 1.200000 3.500000 4.000000 + N O pps 9.259131 -0.734112 -1.023762 0.000000 0.000000 1.200000 3.500000 4.000000 -0.314073 0.499050 -2.914288 2.067657 -0.738439 1.200000 3.500000 4.000000 + N O ppp -4.532623 -1.999631 -0.286275 0.000000 0.000000 1.200000 3.500000 4.000000 0.223937 -1.991867 -0.537630 -0.081270 -0.004130 1.200000 3.500000 4.000000 + C N sss -7.409712 -1.940942 -0.219762 0.000000 0.000000 1.500000 3.500000 4.000000 0.263438 -1.754525 -0.584215 -0.007801 -0.021729 1.500000 3.500000 4.000000 + C N sps 7.501761 -1.211169 -0.373905 0.000000 0.000000 1.500000 3.500000 4.000000 -0.326609 -1.197485 -0.807786 0.134891 -0.084373 1.500000 3.500000 4.000000 + N C sps 8.697591 -1.267240 -0.178484 0.000000 0.000000 1.500000 3.500000 4.000000 -0.337943 -1.335442 -0.769693 0.119373 -0.079493 1.500000 3.500000 4.000000 + C N pps 6.954600 -1.188456 -0.808043 0.000000 0.000000 1.500000 3.500000 4.000000 -0.350240 -0.467439 -1.849316 1.854403 -0.988471 1.500000 3.500000 4.000000 + C N ppp -2.921605 -2.203548 -0.409424 0.000000 0.000000 1.500000 3.500000 4.000000 0.158424 -2.114409 -0.582346 -0.051076 -0.006183 1.500000 3.500000 4.000000 + C O sss -13.986685 -1.931973 -0.432011 0.000000 0.000000 1.200000 3.500000 4.000000 0.375339 -1.547372 -0.642492 0.020614 -0.026699 1.200000 3.500000 4.000000 + C O sps 10.718738 -1.389459 -0.182128 0.000000 0.000000 1.200000 3.500000 4.000000 -0.373027 -0.776043 -1.019920 0.257539 -0.102838 1.200000 3.500000 4.000000 + O C sps 14.194791 -1.371650 -0.248285 0.000000 0.000000 1.200000 3.500000 4.000000 -0.458068 -1.035067 -0.937868 0.190562 -0.077841 1.200000 3.500000 4.000000 + C O pps 8.622023 -0.557144 -0.938551 0.000000 0.000000 1.200000 3.500000 4.000000 -0.322293 0.795473 -3.476601 2.589965 -0.897800 1.200000 3.500000 4.000000 + C O ppp -5.327397 -2.190160 -0.089303 0.000000 0.000000 1.200000 3.500000 4.000000 0.244570 -1.922717 -0.573671 -0.057280 -0.004108 1.200000 3.500000 4.000000 + N N sss -7.165811 -2.348869 -0.541905 0.000000 0.000000 1.500000 3.500000 4.000000 0.231654 -1.879002 -0.572765 -0.004579 -0.031106 1.500000 3.500000 4.000000 + N N sps 8.212268 -1.499123 -0.526440 0.000000 0.000000 1.500000 3.500000 4.000000 -0.305271 -1.385158 -0.751032 0.114531 -0.090839 1.500000 3.500000 4.000000 + N N pps 7.102331 -1.252366 -0.552533 0.000000 0.000000 1.500000 3.500000 4.000000 -0.324668 -0.547805 -1.638658 1.495168 -0.827868 1.500000 3.500000 4.000000 + N N ppp -2.828938 -2.376886 -0.560898 0.000000 0.000000 1.500000 3.500000 4.000000 0.142909 -2.162036 -0.571942 -0.071640 -0.004682 1.500000 3.500000 4.000000 + O O sss -14.387756 -2.244278 -1.645605 0.000000 0.000000 1.200000 3.500000 4.000000 0.296445 -1.911896 -0.663451 0.038054 -0.046608 1.200000 3.500000 4.000000 + O O sps 13.699127 -1.602358 -0.114474 0.000000 0.000000 1.200000 3.500000 4.000000 -0.362143 -1.285274 -0.939591 0.204641 -0.106438 1.200000 3.500000 4.000000 + O O pps 9.235469 -1.131474 -0.924535 0.000000 0.000000 1.200000 3.500000 4.000000 -0.312044 0.121814 -2.519352 1.681266 -0.644566 1.200000 3.500000 4.000000 + O O ppp -4.526526 -2.487174 -0.201464 0.000000 0.000000 1.200000 3.500000 4.000000 0.193010 -2.168462 -0.580629 -0.105104 0.004891 1.200000 3.500000 4.000000 + H O sss -12.189103 -1.800097 -0.325933 0.000000 0.000000 1.000000 3.500000 4.000000 0.404725 -1.702546 -0.707938 0.074904 -0.039922 1.000000 3.500000 4.000000 + H O sps 9.518733 -1.333235 -0.393710 0.000000 0.000000 1.000000 3.500000 4.000000 -0.447660 -0.952979 -1.163537 0.400616 -0.156965 1.000000 3.500000 4.000000 + H N sss -12.631030 -1.585597 -0.250969 0.000000 0.000000 1.000000 3.500000 4.000000 0.446693 -1.500463 -0.657448 0.065741 -0.037004 1.000000 3.500000 4.000000 + H N sps 9.837852 -1.234850 -0.324283 0.000000 0.000000 1.000000 3.500000 4.000000 -0.501530 -0.785734 -1.123232 0.394878 -0.148501 1.000000 3.500000 4.000000 + C C sss -9.197237 -1.607050 -0.535057 0.000000 0.000000 1.400000 3.500000 4.000000 0.346977 -1.519820 -0.570812 -0.013518 -0.015829 1.400000 3.500000 4.000000 + C C sps 8.562436 -0.980182 -0.646929 0.000000 0.000000 1.400000 3.500000 4.000000 -0.400467 -0.984048 -0.853949 0.157178 -0.073381 1.400000 3.500000 4.000000 + C C pps 6.614756 -0.528591 -0.951460 0.000000 0.000000 1.400000 3.500000 4.000000 -0.382417 0.102889 -2.786680 2.646356 -1.134320 1.400000 3.500000 4.000000 + C C ppp -3.678302 -1.881668 -0.255951 0.000000 0.000000 1.400000 3.500000 4.000000 0.214357 -1.948923 -0.578323 -0.034356 -0.007257 1.400000 3.500000 4.000000 + H C sss -9.235812 -1.372683 -0.408433 0.000000 0.000000 1.100000 3.500000 4.000000 0.416003 -1.459596 -0.654874 0.009140 -0.012658 1.100000 3.500000 4.000000 + H C sps 8.104851 -0.936099 -0.626219 0.000000 0.000000 1.100000 3.500000 4.000000 -0.495695 -0.901626 -1.007214 0.189808 -0.057087 1.100000 3.500000 4.000000 + H H sss -9.400000 -1.145903 -0.391777 0.000000 0.000000 0.750000 3.500000 4.000000 0.575007 -1.391261 -0.778831 0.080209 -0.017759 0.750000 3.500000 4.000000 diff --git a/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/JCTC-2017.params/ppots.nonortho b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/JCTC-2017.params/ppots.nonortho new file mode 100644 index 00000000000..e88b4c989c2 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/JCTC-2017.params/ppots.nonortho @@ -0,0 +1,12 @@ +Nopps= 10 +E1 E2 A0 A1 A2 A3 A4 R0 X C R1 Rcut + N O 14.005908 19.769009 -46.607006 38.399015 -12.656658 0.000000 0.000000 0.000000 1.600000 1.700000 + C N 98.283078 10.289077 -27.709052 22.099235 -6.7964620 0.000000 0.000000 0.000000 1.600000 1.700000 + N N 40.335850 14.958977 -36.644093 29.219613 -8.9187830 0.000000 0.000000 0.000000 1.600000 1.700000 + C O 0.916287 30.115416 -59.612502 45.114207 -13.200384 0.000000 0.000000 0.000000 1.500000 1.600000 + N H 0.664002 28.086622 -63.415978 53.301425 -17.343446 0.000000 0.000000 0.000000 1.300000 1.400000 + O O 11.833452 19.281518 -45.763767 37.924165 -12.006535 0.000000 0.000000 0.000000 1.500000 1.600000 + O H 0.484351 33.176296 -81.154354 74.931992 -26.796460 0.000000 0.000000 0.000000 1.200000 1.300000 + C H 1.094168 28.606497 -71.558353 65.967464 -23.372892 0.000000 0.000000 0.000000 1.200000 1.300000 + C C 3.927770 24.439989 -51.156433 39.032536 -11.321277 0.000000 0.000000 0.000000 1.600000 1.700000 + H H 8.194700 16.371100 -75.246500 106.703000 -59.105700 0.000000 0.000000 0.000000 0.800000 0.900000 diff --git a/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/README.md b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/README.md new file mode 100644 index 00000000000..f500a60c906 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/README.md @@ -0,0 +1,8 @@ +LATTE TB PARAMETERS +=================== + +This folder contains the most recently (September 2017) updated TB +parameter for the LATTE code. Please cite: + + +We keep the previous (2016) version in case they are needed. diff --git a/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/bondints.nonortho b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/bondints.nonortho new file mode 100644 index 00000000000..3e18264e69b --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/bondints.nonortho @@ -0,0 +1,7 @@ +Noints= 5 +Element1 Element2 Kind H0 B1 B2 B3 B4 B5 R1 Rcut H0 B1 B2 B3 B4 B5 R1 Rcut +Mo Mo sss -1.0 -1.40841 -0.521343 0.000000 0.000000 2.730000 4.000000 5.000000 0.181343 -1.35453 -0.530399 -0.120997 0.000000 2.730000 4.000000 5.000000 +Mo Mo sds -1.5 -0.892989 -1.09707 0.000000 0.000000 2.730000 4.000000 5.000000 0.1359 -0.977515 -1.02966 0.235503 -0.10574 2.730000 4.000000 5.000000 +Mo Mo dds -1.8 -0.982772 -1.08963 0.000000 0.000000 2.730000 4.000000 5.000000 0.131831 -1.04926 -1.04705 0.183328 -0.0565205 2.730000 4.000000 5.000000 +Mo Mo ddp 1.4 -2.15423 -0.718902 0.000000 0.000000 2.730000 4.000000 5.000000 -0.0765271 -2.1545 -0.689388 0.0179529 -0.0275819 2.730000 4.000000 5.000000 +Mo Mo ddd -0.1 -2.98934 -0.519307 0.000000 0.000000 2.730000 4.000000 5.000000 0.0106943 -2.98522 -0.538304 -0.0478719 -0.0253361 2.730000 4.000000 5.000000 diff --git a/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/bondints.nonortho.MgO b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/bondints.nonortho.MgO new file mode 100644 index 00000000000..97c30e92373 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/bondints.nonortho.MgO @@ -0,0 +1,15 @@ +Noints= 13 +Element1 Element2 Kind H0 B1 B2 B3 B4 B5 R1 Rcut H0 B1 B2 B3 B4 B5 R1 Rcut +Mg O sss -3.885040 -1.095411 -0.308908 0.000000 0.000000 2.100000 4.500000 5.000000 0.163246 -1.634481 -0.465299 0.007980 -0.005456 2.100000 4.500000 5.000000 +Mg O sps 3.257643 -0.809926 -0.583932 0.000000 0.000000 2.100000 4.500000 5.000000 -0.207921 -1.010467 -0.615044 0.085237 -0.025786 2.100000 4.500000 5.000000 +O Mg sps 6.334109 -1.119474 -0.522146 0.000000 0.000000 2.100000 4.500000 5.000000 -0.285538 -1.359364 -0.542213 0.028240 -0.009651 2.100000 4.500000 5.000000 +Mg O pps 3.900000 -0.319598 -0.566728 0.000000 0.000000 2.100000 4.500000 5.000000 -0.293470 -0.490891 -0.979695 0.343956 -0.101020 2.100000 4.500000 5.000000 +Mg O ppp -1.600468 -1.215227 -0.504211 0.000000 0.000000 2.100000 4.500000 5.000000 0.107439 -1.771784 -0.406930 -0.008818 -0.002532 2.100000 4.500000 5.000000 +O O sss -0.187226 -2.804196 -0.206021 0.000000 0.000000 3.000000 4.000000 4.500000 0.004175 -3.168261 -0.410265 -0.009208 -0.003209 3.000000 4.000000 4.500000 +O O sps 0.250386 -2.758224 -0.190035 0.000000 0.000000 3.000000 4.000000 4.500000 -0.011937 -2.833561 -0.453975 0.002132 -0.005233 3.000000 4.000000 4.500000 +O O pps 0.630000 -2.460285 -0.551395 0.000000 0.000000 3.000000 4.000000 4.500000 -0.029311 -2.401574 -0.514549 0.021335 -0.018280 3.000000 4.000000 4.500000 +O O ppp -0.079467 -1.145889 -0.568659 0.000000 0.000000 3.000000 4.000000 4.500000 0.003565 -3.074917 -0.411792 -0.019138 -0.004444 3.000000 4.000000 4.500000 +Mg Mg sss -1.085595 -2.411351 -0.259300 0.000000 0.000000 3.000000 5.000000 5.500000 0.092218 -1.749673 -0.404651 -0.026072 -0.004081 3.000000 5.000000 5.500000 +Mg Mg sps 2.957829 -0.979745 -0.831253 0.000000 0.000000 3.000000 5.000000 5.500000 -0.161646 -1.493878 -0.456394 -0.008598 -0.007994 3.000000 5.000000 5.500000 +Mg Mg pps 1.251837 -0.462676 -0.534420 0.000000 0.000000 3.000000 5.000000 5.500000 -0.263833 -1.171096 -0.561298 0.045827 -0.022300 3.000000 5.000000 5.500000 +Mg Mg ppp -0.241662 -1.508045 -0.673016 0.000000 0.000000 3.000000 5.000000 5.500000 0.051909 -2.027203 -0.386320 -0.024555 -0.007992 3.000000 5.000000 5.500000 diff --git a/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/bondints.nonortho.Mo b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/bondints.nonortho.Mo new file mode 100644 index 00000000000..49cfaa2960a --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/bondints.nonortho.Mo @@ -0,0 +1,48 @@ +Noints= 9 +Element1 Element2 Kind H0 B1 B2 B3 B4 B5 R1 Rcut H0 B1 B2 B3 B4 B5 R1 Rcut +Mo Mo sss -0.5793 -1.408415 -0.521343 0.0 0.0 2.73 4.00 4.50 0.181352 -1.354522 -0.531040 -0.121241 0.000000 2.73 4.00 4.50 +Mo Mo sds -1.677 -0.892989 -1.097072 0.0 0.0 2.73 4.00 4.50 0.135900 -0.977515 -1.029662 0.235503 -0.105740 2.73 4.00 4.50 +Mo Mo dds -1.930 -0.982772 -1.089635 0.0 0.0 2.73 4.00 4.50 0.131831 -1.049257 -1.047047 0.183328 -0.056520 2.73 4.00 4.50 +Mo Mo ddp 1.436 -2.154228 -0.718902 0.0 0.0 2.73 4.00 4.50 -0.076527 -2.154498 -0.689388 0.017953 -0.027582 2.73 4.00 4.50 +Mo Mo ddd -0.1502 -2.989344 -0.519307 0.0 0.0 2.73 4.00 4.50 0.010694 -2.985224 -0.538304 -0.047872 -0.025336 2.73 4.00 4.50 +C C sss -9.404207 -1.363297 -0.507128 0.000000 0.000000 1.400000 3.500000 4.000000 0.346977 -1.519820 -0.570812 -0.013518 -0.015829 1.400000 3.500000 4.000000 +C C sps 8.662429 -1.047410 -0.661999 0.000000 0.000000 1.400000 3.500000 4.000000 -0.400467 -0.984048 -0.853949 0.157178 -0.073381 1.400000 3.500000 4.000000 +C C pps 6.811512 -0.552299 -0.776890 0.000000 0.000000 1.400000 3.500000 4.000000 -0.382417 0.102889 -2.786680 2.646356 -1.134320 1.400000 3.500000 4.000000 +C C ppp -3.550127 -1.925572 -0.132715 0.000000 0.000000 1.400000 3.500000 4.000000 0.214357 -1.948923 -0.578323 -0.034356 -0.007257 1.400000 3.500000 4.000000 + + + +N O sss -12.120022 -2.269585 -0.564698 0.000000 0.000000 1.200000 3.500000 4.000000 0.340064 -1.703613 -0.622348 0.036738 -0.040158 1.200000 3.500000 4.000000 +N O sps 11.692510 -1.400052 -0.677186 0.000000 0.000000 1.200000 3.500000 4.000000 -0.370946 -1.040947 -0.931097 0.252441 -0.115450 1.200000 3.500000 4.000000 +O N sps 12.578000 -1.310057 -0.732632 0.000000 0.000000 1.200000 3.500000 4.000000 -0.420014 -1.107918 -0.905594 0.188424 -0.088365 1.200000 3.500000 4.000000 +N O pps 9.825429 -1.153126 -0.611404 0.000000 0.000000 1.200000 3.500000 4.000000 -0.314073 0.499050 -2.914288 2.067657 -0.738439 1.200000 3.500000 4.000000 +N O ppp -4.803361 -2.210049 -0.149740 0.000000 0.000000 1.200000 3.500000 4.000000 0.223937 -1.991867 -0.537630 -0.081270 -0.004130 1.200000 3.500000 4.000000 +C O sss -14.301430 -1.844890 -0.629827 0.000000 0.000000 1.200000 3.500000 4.000000 0.375339 -1.547372 -0.642492 0.020614 -0.026699 1.200000 3.500000 4.000000 +C O sps 9.630329 -1.084751 -0.856185 0.000000 0.000000 1.200000 3.500000 4.000000 -0.373027 -0.776043 -1.019920 0.257539 -0.102838 1.200000 3.500000 4.000000 +O C sps 13.922535 -1.143908 -0.647504 0.000000 0.000000 1.200000 3.500000 4.000000 -0.458068 -1.035067 -0.937868 0.190562 -0.077841 1.200000 3.500000 4.000000 +C O pps 9.606203 -0.766057 -0.686559 0.000000 0.000000 1.200000 3.500000 4.000000 -0.322293 0.795473 -3.476601 2.589965 -0.897800 1.200000 3.500000 4.000000 +C O ppp -5.198573 -2.212084 -0.176954 0.000000 0.000000 1.200000 3.500000 4.000000 0.244570 -1.922717 -0.573671 -0.057280 -0.004108 1.200000 3.500000 4.000000 +C C sss -9.404207 -1.363297 -0.507128 0.000000 0.000000 1.400000 3.500000 4.000000 0.346977 -1.519820 -0.570812 -0.013518 -0.015829 1.400000 3.500000 4.000000 +C C sps 8.662429 -1.047410 -0.661999 0.000000 0.000000 1.400000 3.500000 4.000000 -0.400467 -0.984048 -0.853949 0.157178 -0.073381 1.400000 3.500000 4.000000 +C C pps 6.811512 -0.552299 -0.776890 0.000000 0.000000 1.400000 3.500000 4.000000 -0.382417 0.102889 -2.786680 2.646356 -1.134320 1.400000 3.500000 4.000000 +C C ppp -3.550127 -1.925572 -0.132715 0.000000 0.000000 1.400000 3.500000 4.000000 0.214357 -1.948923 -0.578323 -0.034356 -0.007257 1.400000 3.500000 4.000000 +H C sss -9.072577 -1.393093 -0.430611 0.000000 0.000000 1.100000 3.500000 4.000000 0.416003 -1.459596 -0.654874 0.009140 -0.012658 1.100000 3.500000 4.000000 +H C sps 8.176008 -0.985177 -0.427403 0.000000 0.000000 1.100000 3.500000 4.000000 -0.495695 -0.901626 -1.007214 0.189808 -0.057087 1.100000 3.500000 4.000000 +H H sss -9.340000 -1.145903 -0.391777 0.000000 0.000000 0.750000 3.500000 4.000000 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-0.156965 1.000000 3.500000 4.000000 +C N sss -7.605671 -1.893990 -0.561593 0.000000 0.000000 1.500000 3.500000 4.000000 0.263438 -1.754525 -0.584215 -0.007801 -0.021729 1.500000 3.500000 4.000000 +C N sps 7.700378 -1.370126 -0.705117 0.000000 0.000000 1.500000 3.500000 4.000000 -0.326609 -1.197485 -0.807786 0.134891 -0.084373 1.500000 3.500000 4.000000 +N C sps 9.334651 -1.427563 -0.734837 0.000000 0.000000 1.500000 3.500000 4.000000 -0.337943 -1.335442 -0.769693 0.119373 -0.079493 1.500000 3.500000 4.000000 +C N pps 6.818121 -0.892913 -0.831388 0.000000 0.000000 1.500000 3.500000 4.000000 -0.350240 -0.467439 -1.849316 1.854403 -0.988471 1.500000 3.500000 4.000000 +C N ppp -2.879608 -2.170341 -0.255540 0.000000 0.000000 1.500000 3.500000 4.000000 0.158424 -2.114409 -0.582346 -0.051076 -0.006183 1.500000 3.500000 4.000000 +N N sss -8.108370 -2.345531 -0.462095 0.000000 0.000000 1.500000 3.500000 4.000000 0.231654 -1.879002 -0.572765 -0.004579 -0.031106 1.500000 3.500000 4.000000 +N N sps 8.396304 -1.681284 -0.520726 0.000000 0.000000 1.500000 3.500000 4.000000 -0.305271 -1.385158 -0.751032 0.114531 -0.090839 1.500000 3.500000 4.000000 +N N pps 7.145001 -1.053979 -0.947543 0.000000 0.000000 1.500000 3.500000 4.000000 -0.324668 -0.547805 -1.638658 1.495168 -0.827868 1.500000 3.500000 4.000000 +N N ppp -2.906293 -2.332252 -0.334761 0.000000 0.000000 1.500000 3.500000 4.000000 0.142909 -2.162036 -0.571942 -0.071640 -0.004682 1.500000 3.500000 4.000000 +H N sss -11.885241 -1.571513 -0.254966 0.000000 0.000000 1.000000 3.500000 4.000000 0.446693 -1.500463 -0.657448 0.065741 -0.037004 1.000000 3.500000 4.000000 +H N sps 9.691296 -1.127864 -0.399028 0.000000 0.000000 1.000000 3.500000 4.000000 -0.501530 -0.785734 -1.123232 0.394878 -0.148501 1.000000 3.500000 4.000000 diff --git a/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/bondints.nonortho.best b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/bondints.nonortho.best new file mode 100644 index 00000000000..6b6cfddfee4 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/bondints.nonortho.best @@ -0,0 +1,7 @@ +Noints= 5 +Element1 Element2 Kind H0 B1 B2 B3 B4 B5 R1 Rcut H0 B1 B2 B3 B4 B5 R1 Rcut +Mo Mo sss -0.810682 -1.468981 -1.586196 0.000000 0.000000 2.730000 4.000000 5.000000 0.229503 -1.119452 -0.353485 -0.057013 0.000000 2.730000 4.000000 5.000000 +Mo Mo sds -1.463338 -0.304862 -0.315801 0.000000 0.000000 2.730000 4.000000 5.000000 0.131650 -0.678545 -0.801755 0.290458 -0.121130 2.730000 4.000000 5.000000 +Mo Mo dds -1.617482 -0.942958 -0.328486 0.000000 0.000000 2.730000 4.000000 5.000000 0.115523 -0.837380 -0.700621 0.152194 -0.065609 2.730000 4.000000 5.000000 +Mo Mo ddp 1.224917 -1.942539 -1.149330 0.000000 0.000000 2.730000 4.000000 5.000000 -0.082124 -1.790415 -0.480220 0.015361 -0.003150 2.730000 4.000000 5.000000 +Mo Mo ddd -0.349255 -2.529103 -0.109210 0.000000 0.000000 2.730000 4.000000 5.000000 0.013873 -2.536996 -0.359155 -0.023266 0.000000 2.730000 4.000000 5.000000 diff --git a/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/bondints.nonortho.first b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/bondints.nonortho.first new file mode 100644 index 00000000000..e8066a20170 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/bondints.nonortho.first @@ -0,0 +1,48 @@ +Noints= 9 +Element1 Element2 Kind H0 B1 B2 B3 B4 B5 R1 Rcut H0 B1 B2 B3 B4 B5 R1 Rcut +Mo Mo sss -0.512976 -1.815695 -0.643701 0.0 0.0 2.73 4.00 4.50 0.181352 -1.354522 -0.531040 -0.121241 0.000000 2.73 4.00 4.50 +Mo Mo sds -1.664832 -0.829336 -0.969092 0.0 0.0 2.73 4.00 4.50 0.135900 -0.977515 -1.029662 0.235503 -0.105740 2.73 4.00 4.50 +Mo Mo dds -1.687518 -0.884221 -0.971620 0.0 0.0 2.73 4.00 4.50 0.131831 -1.049257 -1.047047 0.183328 -0.056520 2.73 4.00 4.50 +Mo Mo ddp 1.587645 -2.921945 -1.093716 0.0 0.0 2.73 4.00 4.50 -0.076527 -2.154498 -0.689388 0.017953 -0.027582 2.73 4.00 4.50 +Mo Mo ddd -0.214626 -2.062582 -0.163112 0.0 0.0 2.73 4.00 4.50 0.010694 -2.985224 -0.538304 -0.047872 -0.025336 2.73 4.00 4.50 +C C sss -9.404207 -1.363297 -0.507128 0.000000 0.000000 1.400000 3.500000 4.000000 0.346977 -1.519820 -0.570812 -0.013518 -0.015829 1.400000 3.500000 4.000000 +C C sps 8.662429 -1.047410 -0.661999 0.000000 0.000000 1.400000 3.500000 4.000000 -0.400467 -0.984048 -0.853949 0.157178 -0.073381 1.400000 3.500000 4.000000 +C C pps 6.811512 -0.552299 -0.776890 0.000000 0.000000 1.400000 3.500000 4.000000 -0.382417 0.102889 -2.786680 2.646356 -1.134320 1.400000 3.500000 4.000000 +C C ppp -3.550127 -1.925572 -0.132715 0.000000 0.000000 1.400000 3.500000 4.000000 0.214357 -1.948923 -0.578323 -0.034356 -0.007257 1.400000 3.500000 4.000000 + + + +N O sss -12.120022 -2.269585 -0.564698 0.000000 0.000000 1.200000 3.500000 4.000000 0.340064 -1.703613 -0.622348 0.036738 -0.040158 1.200000 3.500000 4.000000 +N O sps 11.692510 -1.400052 -0.677186 0.000000 0.000000 1.200000 3.500000 4.000000 -0.370946 -1.040947 -0.931097 0.252441 -0.115450 1.200000 3.500000 4.000000 +O N sps 12.578000 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b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/ppots.nonortho @@ -0,0 +1,3 @@ +Nopps= 1 +Ele1 Ele2 A0 A1 A2 A3 A4 A5 A6 C R1 Rcut +Mo Mo 1.233916 18.396955 -20.617059 8.313772 -1.212512 0.000000 0.000000 0.000000 3.250000 3.500000 diff --git a/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/ppots.nonortho.best b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/ppots.nonortho.best new file mode 100644 index 00000000000..83a9f7e7884 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/ppots.nonortho.best @@ -0,0 +1,3 @@ +Nopps= 1 +Ele1 Ele2 A0 A1 A2 A3 A4 A5 A6 C R1 Rcut +Mo Mo 1.233916 18.396955 -20.617059 8.313772 -1.212512 0.000000 0.000000 0.000000 3.250000 3.500000 diff --git a/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/ppotsplusD.nonortho b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/ppotsplusD.nonortho new file mode 100644 index 00000000000..d7428a998e7 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/uo2_dftbu/TBparam/ppotsplusD.nonortho @@ -0,0 +1,42 @@ +noppd= 4 +S6= 0.984559 +GAMMA= 20.0 +RCUT= 12.0 +PPELE R0 C6 +C 1.869469383 18.137000000 +H 1.288800863 1.450960000 +N 1.798656149 12.747720000 +O 1.727842915 7.669360000 + + +noppd= 4 +S6= 0.53433406475261980 +GAMMA= 20.0 +RCUT= 12.0 +PPELE R0 C6 +C 1.452000000 18.137000000 +H 1.001000000 1.450960000 +N 1.397000000 12.747720000 +O 1.342000000 7.669360000 + +noppd= 4 +S6= 1.0 +GAMMA= 20.0 +RCUT= 12.0 +PPELE R0 C6 +C 1.452000000 8.96112 +H 1.001000000 0.5047 +N 1.397000000 12.3511 +O 1.342000000 16.3321 + + +NOPPD= 4 +S6= 1.0 +GAMMA= 23.000000000000000 +RCUT= 12.0 +PPELE R0 C6 +C 3.400000000 14.2 +H 2.400000000 2.88 +N 3.100000000 28.0 +O 3.040000000 13.2 + diff --git a/LATTEQEQ_prntchrg/tests/uo2_dftbu/bl/inputblock.dat-bak b/LATTEQEQ_prntchrg/tests/uo2_dftbu/bl/inputblock.dat-bak new file mode 100644 index 00000000000..5cea8c2cdd6 --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/uo2_dftbu/bl/inputblock.dat-bak @@ -0,0 +1,100 @@ + 96 + 10.800000000000001 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 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9.45000000 1.35000000 +O 9.45000000 6.75000000 4.05000000 +O 6.75000000 9.45000000 4.05000000 +O 9.45000000 9.45000000 4.05000000 +U 5.40000000 5.40000000 5.40000000 +U 8.10000000 8.10000000 5.40000000 +U 8.10000000 5.40000000 8.10000000 +U 5.40000000 8.10000000 8.10000000 +O 6.75000000 6.75000000 6.75000000 +O 9.45000000 6.75000000 6.75000000 +O 6.75000000 9.45000000 6.75000000 +O 6.75000000 6.75000000 9.45000000 +O 9.45000000 9.45000000 6.75000000 +O 9.45000000 6.75000000 9.45000000 +O 6.75000000 9.45000000 9.45000000 +O 9.45000000 9.45000000 9.45000000 diff --git a/LATTEQEQ_prntchrg/tests/uo2_dftbu/latte.in b/LATTEQEQ_prntchrg/tests/uo2_dftbu/latte.in new file mode 100755 index 00000000000..fe584bfc99d --- /dev/null +++ b/LATTEQEQ_prntchrg/tests/uo2_dftbu/latte.in @@ -0,0 +1,72 @@ +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + PARAMPATH= './TBparam-new' + SCLTYPE= TABLE + DEBUGON= 0 + FERMIM= 6 + CGORLIB= 1 CGTOL= 1.0e-6 + KBT= 1.0 + NORECS= 5 + ENTROPYKIND= 1 + PPOTON= 2 VDWON= 0 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-12 + COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 + MAXSCF= 250 + BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 0 QITER= 0 + QMIX= 0.05 SPINMIX= 0.05 MDMIX= 0.05 + #QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + ORDERNMOL= 0 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 3000 + LCNON= 0 LCNITER= 4 CHTOL= 0.01 + SKIN= 1.0 + RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.001 + MDON= 1 + PBCON= 1 + RESTART= 0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + NGPU= 2 + KON= 0 + COMPFORCE= 1 + DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2 + PPFITON= 0 + ALLFITON= 0 + PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 + PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200 + PARREP= 0 + ER= 1.0 + DFTBU= T + S_DFTB_U= 0.0 + P_DFTB_U= 0.0 + D_DFTB_U= 1.0 + F_DFTB_U= 1.0 + #DOKERNEL= T +} + +MDCONTROL{ +MAXITER= 2000 +UDNEIGH= 1 +DT= 0.5 +TEMPERATURE= 1.0e-10 RNDIST= GAUSSIAN SEEDINIT= UNIFORM +DUMPFREQ= 250 +RSFREQ= 500 +WRTFREQ= 1 +TOINITTEMP5= 1 +THERMPER= 500 +THERMRUN= 50000 +NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54 +PTARGET= 0.0 NPTTYPE= ISO +SHOCKON= 0 +SHOCKSTART= 100000 +SHOCKDIR= 1 +UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0 +MDADAPT= 0 +GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149 +} diff --git a/LATTEQEQ_prntchrg/tools/comp b/LATTEQEQ_prntchrg/tools/comp new file mode 100755 index 00000000000..cd3dfb84571 --- /dev/null +++ b/LATTEQEQ_prntchrg/tools/comp @@ -0,0 +1 @@ +gfortran -o xyz2latte xyz2latte.f90 diff --git a/LATTEQEQ_prntchrg/tools/indent.sh b/LATTEQEQ_prntchrg/tools/indent.sh new file mode 100755 index 00000000000..a0bf2b04153 --- /dev/null +++ b/LATTEQEQ_prntchrg/tools/indent.sh @@ -0,0 +1,19 @@ +#!/bin/bash +# +# Install emacs: +# sudo apt-get install emacs +# +# Get the indentation emacs script as follows: +# wget https://raw.github.com/Glavin001/atom-beautify/master/src/beautifiers/fortran-beautifier/emacs-fortran-formating-script.lisp +# +# To use it just call this script from the main LATTE folder. +# ./tools/indent.sh + +LATTE_PATH=$HOME/LATTE/ + +for file in $LATTE_PATH/src/*.f90 +do + emacs -batch -l $LATTE_PATH/tools/emacs-fortran-formating-script.lisp -f f90-batch-indent-region $file +done + + diff --git a/LATTEQEQ_prntchrg/tools/xyz2latte.f90 b/LATTEQEQ_prntchrg/tools/xyz2latte.f90 new file mode 100644 index 00000000000..93741ce3675 --- /dev/null +++ b/LATTEQEQ_prntchrg/tools/xyz2latte.f90 @@ -0,0 +1,74 @@ +! Small program to convert coordinates .xyz file to +! inputblock.dat which is the coordinate format used by latte +! Written by C. F. A. Negre. Nov. 2014. Los Alamos Nat. Lab. + + +PROGRAM xyz2latte + + IMPLICIT NONE + REAL(8) :: xmin,xmax,ymin,ymax,zmin,zmax + INTEGER :: N, i, io + CHARACTER :: dummy + CHARACTER(2), ALLOCATABLE :: atom(:) + REAL(8), ALLOCATABLE :: x(:),y(:),z(:) + + WRITE(*,*) 'Reading coordinates ...' + + OPEN(1,file='coords.xyz') ! Default coordinates name. + + READ(1,*) N ! Number of atoms. + + ALLOCATE(atom(N),x(N),y(N),z(N)) ! Allocate manes and coordinates. + + READ(1,'(A1)',IOSTAT=io) dummy ! Reads the dummy name of the xyz file. + + WRITE(*,*)'Number of atoms', N + + DO i=1,N ! Reading names and coordinates. + READ(1,*)atom(i),x(i),y(i),z(i) + WRITE(*,*)atom(i),x(i),y(i),z(i) + ENDDO + + xmin=1000000 ! Initial guess for the boundaries. + xmax=-100000 + ymin=100000 + ymax=-1000000 + zmin=1000000 + zmax=-10000000 + + DO i=1,N ! Searching for the boundaries. + + IF(xmin.GT.x(i))xmin=x(i) + IF(xmax.LT.x(i))xmax=x(i) + + IF(ymin.GT.y(i))ymin=y(i) + IF(ymax.LT.y(i))ymax=y(i) + + IF(zmin.GT.z(i))zmin=z(i) + IF(zmax.LT.z(i))zmax=z(i) + + ENDDO + + WRITE(*,*)'xmin xmax', xmin,xmax + WRITE(*,*)'ymin ymax', ymin,ymax + WRITE(*,*)'zmin zmax', zmin,zmax + + xmin=xmin-5.0 ! Adding some space to the simulation box. + xmax=xmax+5.0 + ymin=ymin-5.0 + ymax=ymax+5.0 + zmin=zmin-5.0 + zmax=zmax+5.0 + + OPEN(2,file='inputblock.dat') + + ! inputblock.dat format. See LATTE documentation files. + WRITE(2,*)N + WRITE(2,"(3F20.5)")xmax-xmin,0.0,0.0 + WRITE(2,"(3F20.5)")0.0,ymax-ymin,0.0 + WRITE(2,"(3F20.5)")0.0,0.0,zmax-zmin + DO i=1,N + WRITE(2,'(A2,3F20.5)')atom(i),x(i),y(i),z(i) + ENDDO + +END PROGRAM xyz2latte diff --git a/README b/README index c25506e2c0b..38203534088 100644 --- a/README +++ b/README @@ -23,17 +23,21 @@ more information about the code and its uses. The LAMMPS distribution includes the following files and directories: README this file -LICENSE the GNU General Public License (GPL) -bench benchmark problems +LICENSE the GNU General Public License (GPLv2) +CITATION.cff Citation information for LAMMPS in CFF format +bench benchmark inputs cmake CMake build files doc documentation -examples simple test problems -fortran Fortran wrapper for LAMMPS +examples example inputs for many LAMMPS commands +fortran Fortran 2003 module for LAMMPS lib additional provided or external libraries potentials interatomic potential files -python Python wrappers for LAMMPS +python Python module for LAMMPS src source files +third_party Copies of thirdparty software bundled with LAMMPS tools pre- and post-processing tools +unittest test programs for use with CTest +.github Git and GitHub related files and tools Point your browser at any of these files to get started: @@ -42,6 +46,8 @@ https://docs.lammps.org/Intro.html hi-level introduction https://docs.lammps.org/Build.html how to build LAMMPS https://docs.lammps.org/Run_head.html how to run LAMMPS https://docs.lammps.org/Commands_all.html Table of available commands +https://docs.lammps.org/Howto.html Short tutorials and HowTo discussions +https://docs.lammps.org/Errors.html How to interpret and debug errors https://docs.lammps.org/Library.html LAMMPS library interfaces https://docs.lammps.org/Modify.html how to modify and extend LAMMPS https://docs.lammps.org/Developer.html LAMMPS developer info diff --git a/build_note.sh b/build_note.sh new file mode 100644 index 00000000000..989957244ad --- /dev/null +++ b/build_note.sh @@ -0,0 +1,50 @@ +#!/bin/bash + +mkdir build && cd build +# Build and compile to use the fix python/gridforceace +#NOTE first add your numpy include dir to your cplus include path +export CPLUS_INCLUDE_PATH=$(python -c "import numpy; print(numpy.get_include())") + +cmake ../cmake -DLAMMPS_EXCEPTIONS=yes \ + -DBUILD_SHARED_LIBS=yes \ + -DBUILD_MPI=no \ + -DBUILD_OMP=no \ + -DPKG_PYTHON=yes \ + -DPKG_ML-SNAP=yes \ + -DPKG_ML-PACE=yes \ + -DPKG_ML-IAP=yes \ + -DPKG_MLIAP_ENABLE_PYTHON=yes \ + -DPYTHON_EXECUTABLE:FILEPATH=`which python` \ + -DPYTHON_INCLUDE_DIR=$(python -c "import sysconfig; print(sysconfig.get_path('include'))") \ + -DPYTHON_LIBRARY=$(python -c "import sysconfig; print(sysconfig.get_config_var('LIBDIR'))") + +make -j +make install-python + +# To compile and build when only using the ace grid computes + +cmake ../cmake -DLAMMPS_EXCEPTIONS=yes \ + -DBUILD_SHARED_LIBS=yes \ + -DBUILD_MPI=yes \ + -DBUILD_OMP=yes \ + -DPKG_PYTHON=yes \ + -DPKG_ML-SNAP=yes \ + -DPKG_ML-PACE=yes \ + -DPKG_ML-IAP=yes \ + -DPKG_MLIAP_ENABLE_PYTHON=yes \ + -DPYTHON_EXECUTABLE:FILEPATH=`which python` \ + -DPYTHON_INCLUDE_DIR=$(python -c "import sysconfig; print(sysconfig.get_path('include'))") \ + -DPYTHON_LIBRARY=$(python -c "import sysconfig; print(sysconfig.get_config_var('LIBDIR'))") + +make -j +make install-python + +#NOTE that the following dflags were optional in both cases above: +# -DPKG_ML-IAP=yes \ +# -DPKG_MLIAP_ENABLE_PYTHON=yes \ + +#tested with: +#cmake version 3.26.5 +#Python 3.10.13 +#Numpy 1.26.4 +#gcc (GCC) 8.5.0 diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index ce7b9f30f9f..6c6c300dd8a 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -7,6 +7,10 @@ if(CMAKE_VERSION VERSION_LESS 3.20) message(WARNING "LAMMPS is planning to require at least CMake version 3.20 by Summer 2025. Please upgrade!") endif() ######################################## +# initialize version variables with project command +if(POLICY CMP0048) + cmake_policy(SET CMP0048 NEW) +endif() # set policy to silence warnings about ignoring _ROOT but use it if(POLICY CMP0074) cmake_policy(SET CMP0074 NEW) @@ -27,7 +31,10 @@ endif() ######################################## -project(lammps CXX) +project(lammps + DESCRIPTION "The LAMMPS Molecular Dynamics Simulator" + HOMEPAGE_URL "https://www.lammps.org" + LANGUAGES CXX C) set(SOVERSION 0) get_property(BUILD_IS_MULTI_CONFIG GLOBAL PROPERTY GENERATOR_IS_MULTI_CONFIG) @@ -44,6 +51,7 @@ set(LAMMPS_DOC_DIR ${LAMMPS_DIR}/doc) set(LAMMPS_TOOLS_DIR ${LAMMPS_DIR}/tools) set(LAMMPS_PYTHON_DIR ${LAMMPS_DIR}/python) set(LAMMPS_POTENTIALS_DIR ${LAMMPS_DIR}/potentials) +set(LAMMPS_THIRDPARTY_DIR ${LAMMPS_DIR}/third_party) set(LAMMPS_DOWNLOADS_URL "https://download.lammps.org" CACHE STRING "Base URL for LAMMPS downloads") set(LAMMPS_POTENTIALS_URL "${LAMMPS_DOWNLOADS_URL}/potentials") @@ -98,50 +106,42 @@ check_for_autogen_files(${LAMMPS_SOURCE_DIR}) ##################################################################### include(CheckIncludeFileCXX) -# set required compiler flags, apply checks, and compiler/CPU arch specific optimizations +# set required compiler flags and compiler/CPU arch specific optimizations if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel") - # Intel classic compilers version 19 are broken and fail to compile the embedded fmtlib - if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 20.0) - message(ERROR "Intel classic compiler version ${CMAKE_CXX_COMPILER_VERSION} is too old") - endif() - if(CMAKE_SYSTEM_NAME STREQUAL "Windows") if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel") set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} /Qrestrict") endif() - set(CMAKE_TUNE_DEFAULT "/QxHost") + if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4) + set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} /QxCOMMON-AVX512") + else() + set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} /QxHost") + endif() else() set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict") - set(CMAKE_TUNE_DEFAULT "-xHost -fp-model fast=2 -no-prec-div -qoverride-limits -diag-disable=10441 -diag-disable=11074 -diag-disable=11076 -diag-disable=2196") + if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4) + set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xCOMMON-AVX512") + else() + set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xHost -fp-model fast=2 -no-prec-div -qoverride-limits -diag-disable=10441 -diag-disable=11074 -diag-disable=11076 -diag-disable=2196") + endif() endif() endif() # silence excessive warnings for new Intel Compilers if(CMAKE_CXX_COMPILER_ID STREQUAL "IntelLLVM") - set(CMAKE_TUNE_DEFAULT "-fp-model precise -Wno-tautological-constant-compare -Wno-unused-command-line-argument") + set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fp-model precise -Wno-tautological-constant-compare -Wno-unused-command-line-argument") endif() # silence excessive warnings for PGI/NVHPC compilers if((CMAKE_CXX_COMPILER_ID STREQUAL "NVHPC") OR (CMAKE_CXX_COMPILER_ID STREQUAL "PGI")) - set(CMAKE_TUNE_DEFAULT "-Minform=severe") -endif() - -# this hack is required to compile fmt lib with CrayClang version 15.0.2 -# CrayClang is only directly recognized by version 3.28 and later -if(CMAKE_VERSION VERSION_LESS 3.28) - get_filename_component(_exe "${CMAKE_CXX_COMPILER}" NAME) - if((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (_exe STREQUAL "crayCC")) - set(CMAKE_TUNE_DEFAULT "-DFMT_STATIC_THOUSANDS_SEPARATOR") - endif() -else() - if(CMAKE_CXX_COMPILER_ID STREQUAL "CrayClang") - set(CMAKE_TUNE_DEFAULT "-DFMT_STATIC_THOUSANDS_SEPARATOR") - endif() + set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Minform=severe") endif() # silence nvcc warnings -if((PKG_KOKKOS) AND (Kokkos_ENABLE_CUDA) AND NOT (CMAKE_CXX_COMPILER_ID STREQUAL "Clang")) - set(CMAKE_TUNE_DEFAULT "${CMAKE_TUNE_DEFAULT}" "-Xcudafe --diag_suppress=unrecognized_pragma,--diag_suppress=128") +if((PKG_KOKKOS) AND (Kokkos_ENABLE_CUDA) AND NOT + ((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") OR (CMAKE_CXX_COMPILER_ID STREQUAL "IntelLLVM") + OR (CMAKE_CXX_COMPILER_ID STREQUAL "XLClang") OR (CMAKE_CXX_COMPILER_ID STREQUAL "CrayClang"))) + set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Xcudafe --diag_suppress=unrecognized_pragma,--diag_suppress=128") endif() # we *require* C++11 without extensions but prefer C++17. @@ -203,10 +203,14 @@ if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND BUILD_SHARED_LIBS) set(CMAKE_WINDOWS_EXPORT_ALL_SYMBOLS ON) endif() +# do not include the (obsolete) MPI C++ bindings which makes for leaner object files +# and avoids namespace conflicts. Put this early to increase its visbility. +set(MPI_CXX_SKIP_MPICXX TRUE CACHE BOOL "Skip MPI C++ Bindings" FORCE) + ######################################################################## # User input options # ######################################################################## -# backward compatibility with CMake before 3.12 and older LAMMPS documentation +# backward compatibility with older LAMMPS documentation if (PYTHON_EXECUTABLE) set(Python_EXECUTABLE "${PYTHON_EXECUTABLE}") endif() @@ -222,6 +226,12 @@ if(DEFINED ENV{VIRTUAL_ENV} AND NOT Python_EXECUTABLE) " Setting Python interpreter to: ${Python_EXECUTABLE}") endif() +find_package(Python COMPONENTS Interpreter QUIET) +# NOTE: RHEL 8.0 and Ubuntu 18.04LTS ship with Python 3.6, Python 3.8 was EOL in 2024 +if(Python_VERSION VERSION_LESS 3.6) + message(FATAL_ERROR "LAMMPS requires Python 3.6 or later") +endif() + set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary (WON'T enable any features automatically") mark_as_advanced(LAMMPS_MACHINE) if(LAMMPS_MACHINE) @@ -267,6 +277,7 @@ option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF) set(STANDARD_PACKAGES ADIOS AMOEBA + APIP ASPHERE ATC AWPMD @@ -303,6 +314,7 @@ set(STANDARD_PACKAGES KIM KSPACE LATBOLTZ + LATTEQEQ LEPTON MACHDYN MANIFOLD @@ -374,12 +386,12 @@ endforeach() # packages with special compiler needs or external libs ###################################################### target_include_directories(lammps PUBLIC $) +target_include_directories(lammps PUBLIC $) if(PKG_ADIOS) # The search for ADIOS2 must come before MPI because # it includes its own MPI search with the latest FindMPI.cmake # script that defines the MPI::MPI_C target - enable_language(C) find_package(ADIOS2 REQUIRED) if(BUILD_MPI) if(NOT ADIOS2_HAVE_MPI) @@ -394,21 +406,18 @@ if(PKG_ADIOS) endif() if(NOT CMAKE_CROSSCOMPILING) - find_package(MPI QUIET) + find_package(MPI QUIET COMPONENTS CXX) option(BUILD_MPI "Build MPI version" ${MPI_FOUND}) else() option(BUILD_MPI "Build MPI version" OFF) endif() if(BUILD_MPI) - # do not include the (obsolete) MPI C++ bindings which makes - # for leaner object files and avoids namespace conflicts - set(MPI_CXX_SKIP_MPICXX TRUE) # We use a non-standard procedure to cross-compile with MPI on Windows if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING) include(MPI4WIN) else() - find_package(MPI REQUIRED) + find_package(MPI REQUIRED COMPONENTS CXX) option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF) if(LAMMPS_LONGLONG_TO_LONG) target_compile_definitions(lammps PRIVATE -DLAMMPS_LONGLONG_TO_LONG) @@ -422,8 +431,8 @@ else() target_link_libraries(lammps PUBLIC mpi_stubs) endif() -set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)") -set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall) +set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)") +set(LAMMPS_SIZES_VALUES smallbig bigbig) set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES}) validate_option(LAMMPS_SIZES LAMMPS_SIZES_VALUES) string(TOUPPER ${LAMMPS_SIZES} LAMMPS_SIZES) @@ -441,6 +450,19 @@ if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0") target_compile_definitions(lammps PRIVATE -DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN}) endif() +# this hack is required to compile fmt lib with CrayClang version 15.0.2 +# CrayClang is only directly recognized by CMake version 3.28 and later +if(CMAKE_VERSION VERSION_LESS 3.28) + get_filename_component(_exe "${CMAKE_CXX_COMPILER}" NAME) + if((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (_exe STREQUAL "crayCC")) + target_compile_definitions(lammps PRIVATE -DFMT_STATIC_THOUSANDS_SEPARATOR) + endif() +else() + if(CMAKE_CXX_COMPILER_ID STREQUAL "CrayClang") + target_compile_definitions(lammps PRIVATE -DFMT_STATIC_THOUSANDS_SEPARATOR) + endif() +endif() + # "hard" dependencies between packages resulting # in an error instead of skipping over files pkg_depends(ML-IAP ML-SNAP) @@ -456,6 +478,7 @@ pkg_depends(ELECTRODE KSPACE) pkg_depends(EXTRA-MOLECULE MOLECULE) pkg_depends(MESONT MOLECULE) pkg_depends(RHEO BPM) +pkg_depends(APIP ML-PACE) # detect if we may enable OpenMP support by default set(BUILD_OMP_DEFAULT OFF) @@ -498,13 +521,13 @@ if(BUILD_OMP) if(CMAKE_VERSION VERSION_LESS 3.28) get_filename_component(_exe "${CMAKE_CXX_COMPILER}" NAME) if((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (_exe STREQUAL "crayCC")) - set(CMAKE_SHARED_LINKER_FLAGS_${BTYPE} "${CMAKE_SHARED_LINKER_FLAGS_${BTYPE}} -fopenmp") - set(CMAKE_STATIC_LINKER_FLAGS_${BTYPE} "${CMAKE_STATIC_LINKER_FLAGS_${BTYPE}} -fopenmp") + set(CMAKE_SHARED_LINKER_FLAGS "${CMAKE_SHARED_LINKER_FLAGS} -fopenmp") + set(CMAKE_STATIC_LINKER_FLAGS "${CMAKE_STATIC_LINKER_FLAGS} -fopenmp") endif() else() if(CMAKE_CXX_COMPILER_ID STREQUAL "CrayClang") - set(CMAKE_SHARED_LINKER_FLAGS_${BTYPE} "${CMAKE_SHARED_LINKER_FLAGS_${BTYPE}} -fopenmp") - set(CMAKE_STATIC_LINKER_FLAGS_${BTYPE} "${CMAKE_STATIC_LINKER_FLAGS_${BTYPE}} -fopenmp") + set(CMAKE_SHARED_LINKER_FLAGS "${CMAKE_SHARED_LINKER_FLAGS} -fopenmp") + set(CMAKE_STATIC_LINKER_FLAGS "${CMAKE_STATIC_LINKER_FLAGS} -fopenmp") endif() endif() endif() @@ -521,8 +544,7 @@ if((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_STANDARD GREATER_EQUA PROPERTIES COMPILE_OPTIONS "-std=c++14") endif() -if(PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_ML-POD OR PKG_ELECTRODE OR PKG_RHEO OR BUILD_TOOLS) - enable_language(C) +if(PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_ML-POD OR PKG_ELECTRODE OR PKG_RHEO OR PKG_LATTEQEQ OR BUILD_TOOLS) if (NOT USE_INTERNAL_LINALG) find_package(LAPACK) find_package(BLAS) @@ -596,7 +618,7 @@ else() endif() foreach(PKG_WITH_INCL KSPACE PYTHON ML-IAP VORONOI COLVARS ML-HDNNP MDI MOLFILE NETCDF - PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM COMPRESS ML-PACE LEPTON EXTRA-COMMAND) + PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM LATTEQEQ COMPRESS ML-PACE LEPTON EXTRA-COMMAND) if(PKG_${PKG_WITH_INCL}) include(Packages/${PKG_WITH_INCL}) endif() @@ -619,10 +641,6 @@ if(WITH_SWIG) add_subdirectory(${LAMMPS_SWIG_DIR} swig) endif() -set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler and machine specific optimization flags (compilation only)") -separate_arguments(CMAKE_TUNE_FLAGS) -target_compile_options(lammps PRIVATE ${CMAKE_TUNE_FLAGS}) -target_compile_options(lmp PRIVATE ${CMAKE_TUNE_FLAGS}) ######################################################################## # Basic system tests (standard libraries, headers, functions, types) # ######################################################################## @@ -927,7 +945,7 @@ endif() include(Testing) include(CodeCoverage) include(CodingStandard) -find_package(ClangFormat 11.0) +find_package(ClangFormat 11.0 QUIET) if(ClangFormat_FOUND) add_custom_target(format-src diff --git a/cmake/Modules/CodeCoverage.cmake b/cmake/Modules/CodeCoverage.cmake index 21a651e519f..885b5cba6d3 100644 --- a/cmake/Modules/CodeCoverage.cmake +++ b/cmake/Modules/CodeCoverage.cmake @@ -7,76 +7,76 @@ # For Python coverage the coverage package needs to be installed ############################################################################### if(ENABLE_COVERAGE) - find_program(GCOVR_BINARY gcovr) - find_package_handle_standard_args(GCOVR DEFAULT_MSG GCOVR_BINARY) + find_program(GCOVR_BINARY gcovr) + find_package_handle_standard_args(GCOVR DEFAULT_MSG GCOVR_BINARY) - find_program(COVERAGE_BINARY coverage) - find_package_handle_standard_args(COVERAGE DEFAULT_MSG COVERAGE_BINARY) + find_program(COVERAGE_BINARY coverage) + find_package_handle_standard_args(COVERAGE DEFAULT_MSG COVERAGE_BINARY) - if(GCOVR_FOUND) - get_filename_component(ABSOLUTE_LAMMPS_SOURCE_DIR ${LAMMPS_SOURCE_DIR} ABSOLUTE) + if(GCOVR_FOUND) + get_filename_component(ABSOLUTE_LAMMPS_SOURCE_DIR ${LAMMPS_SOURCE_DIR} ABSOLUTE) - add_custom_target( - gen_coverage_xml - COMMAND ${GCOVR_BINARY} -s -x -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.xml - WORKING_DIRECTORY ${CMAKE_BINARY_DIR} - COMMENT "Generating XML coverage report..." - ) + add_custom_target( + gen_coverage_xml + COMMAND ${GCOVR_BINARY} -s -x -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.xml + WORKING_DIRECTORY ${CMAKE_BINARY_DIR} + COMMENT "Generating XML coverage report..." + ) - set(COVERAGE_HTML_DIR ${CMAKE_BINARY_DIR}/coverage_html) + set(COVERAGE_HTML_DIR ${CMAKE_BINARY_DIR}/coverage_html) - add_custom_target(coverage_html_folder - COMMAND ${CMAKE_COMMAND} -E make_directory ${COVERAGE_HTML_DIR}) + add_custom_target(coverage_html_folder + COMMAND ${CMAKE_COMMAND} -E make_directory ${COVERAGE_HTML_DIR}) - add_custom_target( - gen_coverage_html - COMMAND ${GCOVR_BINARY} -s --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o ${COVERAGE_HTML_DIR}/index.html - WORKING_DIRECTORY ${CMAKE_BINARY_DIR} - COMMENT "Generating HTML coverage report..." - ) - add_dependencies(gen_coverage_html coverage_html_folder) + add_custom_target( + gen_coverage_html + COMMAND ${GCOVR_BINARY} -s --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o ${COVERAGE_HTML_DIR}/index.html + WORKING_DIRECTORY ${CMAKE_BINARY_DIR} + COMMENT "Generating HTML coverage report..." + ) + add_dependencies(gen_coverage_html coverage_html_folder) - add_custom_target(clean_coverage_html - ${CMAKE_COMMAND} -E remove_directory ${COVERAGE_HTML_DIR} - COMMENT "Deleting HTML coverage report..." - ) + add_custom_target(clean_coverage_html + ${CMAKE_COMMAND} -E remove_directory ${COVERAGE_HTML_DIR} + COMMENT "Deleting HTML coverage report..." + ) - add_custom_target(reset_coverage - ${CMAKE_COMMAND} -E remove -f */*.gcda */*/*.gcda */*/*/*.gcda - */*/*/*/*.gcda */*/*/*/*/*.gcda */*/*/*/*/*/*.gcda - */*/*/*/*/*/*/*.gcda */*/*/*/*/*/*/*/*.gcda - */*/*/*/*/*/*/*/*/*.gcda */*/*/*/*/*/*/*/*/*/*.gcda - WORKIND_DIRECTORY ${CMAKE_BINARY_DIR} - COMMENT "Deleting coverage data files..." - ) - add_dependencies(reset_coverage clean_coverage_html) - endif() + add_custom_target(reset_coverage + ${CMAKE_COMMAND} -E remove -f */*.gcda */*/*.gcda */*/*/*.gcda + */*/*/*/*.gcda */*/*/*/*/*.gcda */*/*/*/*/*/*.gcda + */*/*/*/*/*/*/*.gcda */*/*/*/*/*/*/*/*.gcda + */*/*/*/*/*/*/*/*/*.gcda */*/*/*/*/*/*/*/*/*/*.gcda + WORKIND_DIRECTORY ${CMAKE_BINARY_DIR} + COMMENT "Deleting coverage data files..." + ) + add_dependencies(reset_coverage clean_coverage_html) + endif() - if(COVERAGE_FOUND) - set(PYTHON_COVERAGE_HTML_DIR ${CMAKE_BINARY_DIR}/python_coverage_html) - configure_file(.coveragerc.in ${CMAKE_BINARY_DIR}/.coveragerc @ONLY) + if(COVERAGE_FOUND) + set(PYTHON_COVERAGE_HTML_DIR ${CMAKE_BINARY_DIR}/python_coverage_html) + configure_file(.coveragerc.in ${CMAKE_BINARY_DIR}/.coveragerc @ONLY) - add_custom_command( - OUTPUT ${CMAKE_BINARY_DIR}/unittest/python/.coverage - COMMAND ${COVERAGE_BINARY} combine - WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/unittest/python - COMMENT "Combine Python coverage files..." - ) + add_custom_command( + OUTPUT ${CMAKE_BINARY_DIR}/unittest/python/.coverage + COMMAND ${COVERAGE_BINARY} combine + WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/unittest/python + COMMENT "Combine Python coverage files..." + ) - add_custom_target( - gen_python_coverage_html - COMMAND ${COVERAGE_BINARY} html --rcfile=${CMAKE_BINARY_DIR}/.coveragerc -d ${PYTHON_COVERAGE_HTML_DIR} - DEPENDS ${CMAKE_BINARY_DIR}/unittest/python/.coverage ${CMAKE_BINARY_DIR}/.coveragerc - WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/unittest/python - COMMENT "Generating HTML Python coverage report..." - ) + add_custom_target( + gen_python_coverage_html + COMMAND ${COVERAGE_BINARY} html --rcfile=${CMAKE_BINARY_DIR}/.coveragerc -d ${PYTHON_COVERAGE_HTML_DIR} + DEPENDS ${CMAKE_BINARY_DIR}/unittest/python/.coverage ${CMAKE_BINARY_DIR}/.coveragerc + WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/unittest/python + COMMENT "Generating HTML Python coverage report..." + ) - add_custom_target( - gen_python_coverage_xml - COMMAND ${COVERAGE_BINARY} xml --rcfile=${CMAKE_BINARY_DIR}/.coveragerc -o ${CMAKE_BINARY_DIR}/python_coverage.xml - DEPENDS ${CMAKE_BINARY_DIR}/unittest/python/.coverage ${CMAKE_BINARY_DIR}/.coveragerc - WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/unittest/python - COMMENT "Generating XML Python coverage report..." - ) - endif() + add_custom_target( + gen_python_coverage_xml + COMMAND ${COVERAGE_BINARY} xml --rcfile=${CMAKE_BINARY_DIR}/.coveragerc -o ${CMAKE_BINARY_DIR}/python_coverage.xml + DEPENDS ${CMAKE_BINARY_DIR}/unittest/python/.coverage ${CMAKE_BINARY_DIR}/.coveragerc + WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/unittest/python + COMMENT "Generating XML Python coverage report..." + ) + endif() endif() diff --git a/cmake/Modules/CodingStandard.cmake b/cmake/Modules/CodingStandard.cmake index 94639c7771b..4e99c2e39ca 100644 --- a/cmake/Modules/CodingStandard.cmake +++ b/cmake/Modules/CodingStandard.cmake @@ -1,40 +1,39 @@ -# use default (or custom) Python executable, if version is sufficient -if(Python_VERSION VERSION_GREATER_EQUAL 3.6) +# use default (or custom) Python executable. +# Python version check is in main CMakeLists.txt file +if(Python_EXECUTABLE) set(Python3_EXECUTABLE ${Python_EXECUTABLE}) endif() find_package(Python3 COMPONENTS Interpreter) if(Python3_EXECUTABLE) - if(Python3_VERSION VERSION_GREATER_EQUAL 3.6) - add_custom_target( - check-whitespace - ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/whitespace.py . - WORKING_DIRECTORY ${LAMMPS_DIR} - COMMENT "Check for whitespace errors") - add_custom_target( - check-homepage - ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/homepage.py . - WORKING_DIRECTORY ${LAMMPS_DIR} - COMMENT "Check for homepage URL errors") - add_custom_target( - check-permissions - ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/permissions.py . - WORKING_DIRECTORY ${LAMMPS_DIR} - COMMENT "Check for permission errors") - add_custom_target( - fix-whitespace - ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/whitespace.py -f . - WORKING_DIRECTORY ${LAMMPS_DIR} - COMMENT "Fix whitespace errors") - add_custom_target( - fix-homepage - ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/homepage.py -f . - WORKING_DIRECTORY ${LAMMPS_DIR} - COMMENT "Fix homepage URL errors") - add_custom_target( - fix-permissions - ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/permissions.py -f . - WORKING_DIRECTORY ${LAMMPS_DIR} - COMMENT "Fix permission errors") - endif() + add_custom_target( + check-whitespace + ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/whitespace.py . + WORKING_DIRECTORY ${LAMMPS_DIR} + COMMENT "Check for whitespace errors") + add_custom_target( + check-homepage + ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/homepage.py . + WORKING_DIRECTORY ${LAMMPS_DIR} + COMMENT "Check for homepage URL errors") + add_custom_target( + check-permissions + ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/permissions.py . + WORKING_DIRECTORY ${LAMMPS_DIR} + COMMENT "Check for permission errors") + add_custom_target( + fix-whitespace + ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/whitespace.py -f . + WORKING_DIRECTORY ${LAMMPS_DIR} + COMMENT "Fix whitespace errors") + add_custom_target( + fix-homepage + ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/homepage.py -f . + WORKING_DIRECTORY ${LAMMPS_DIR} + COMMENT "Fix homepage URL errors") + add_custom_target( + fix-permissions + ${Python3_EXECUTABLE} ${LAMMPS_TOOLS_DIR}/coding_standard/permissions.py -f . + WORKING_DIRECTORY ${LAMMPS_DIR} + COMMENT "Fix permission errors") endif() diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake index dfaf7bdb392..511d54114c5 100644 --- a/cmake/Modules/Documentation.cmake +++ b/cmake/Modules/Documentation.cmake @@ -13,7 +13,7 @@ if(BUILD_DOC) endif() find_package(Python3 REQUIRED COMPONENTS Interpreter) if(Python3_VERSION VERSION_LESS 3.8) - message(FATAL_ERROR "Python 3.8 and up is required to build the HTML documentation") + message(FATAL_ERROR "Python 3.8 and up is required to build the LAMMPS HTML documentation") endif() set(VIRTUALENV ${Python3_EXECUTABLE} -m venv) @@ -65,8 +65,8 @@ if(BUILD_DOC) find_package(Sphinx) endif() - set(MATHJAX_URL "https://github.com/mathjax/MathJax/archive/3.1.3.tar.gz" CACHE STRING "URL for MathJax tarball") - set(MATHJAX_MD5 "b81661c6e6ba06278e6ae37b30b0c492" CACHE STRING "MD5 checksum of MathJax tarball") + set(MATHJAX_URL "https://github.com/mathjax/MathJax/archive/3.2.2.tar.gz" CACHE STRING "URL for MathJax tarball") + set(MATHJAX_MD5 "08dd6ef33ca08870220d9aade2a62845" CACHE STRING "MD5 checksum of MathJax tarball") mark_as_advanced(MATHJAX_URL) GetFallbackURL(MATHJAX_URL MATHJAX_FALLBACK) diff --git a/cmake/Modules/LAMMPSInterfacePlugin.cmake b/cmake/Modules/LAMMPSInterfacePlugin.cmake index 151e0a04f77..a449f5b3dde 100644 --- a/cmake/Modules/LAMMPSInterfacePlugin.cmake +++ b/cmake/Modules/LAMMPSInterfacePlugin.cmake @@ -34,8 +34,26 @@ if(MSVC) add_compile_definitions(_CRT_SECURE_NO_WARNINGS) endif() -# C++11 is required -set(CMAKE_CXX_STANDARD 11) +if(NOT CMAKE_CXX_STANDARD) + if(cxx_std_17 IN_LIST CMAKE_CXX_COMPILE_FEATURES) + set(CMAKE_CXX_STANDARD 17) + else() + set(CMAKE_CXX_STANDARD 11) + endif() +endif() +if(CMAKE_CXX_STANDARD LESS 11) + message(FATAL_ERROR "C++ standard must be set to at least 11") +endif() +if(CMAKE_CXX_STANDARD LESS 17) + message(WARNING "Selecting C++17 standard is preferred over C++${CMAKE_CXX_STANDARD}") +endif() +if(PKG_KOKKOS AND (CMAKE_CXX_STANDARD LESS 17)) + set(CMAKE_CXX_STANDARD 17) +endif() +# turn off C++17 check in lmptype.h +if(LAMMPS_CXX11) + add_compile_definitions(LAMMPS_CXX11) +endif() set(CMAKE_CXX_STANDARD_REQUIRED ON) # Need -restrict with Intel compilers @@ -44,6 +62,9 @@ if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel") endif() set(CMAKE_POSITION_INDEPENDENT_CODE TRUE) +# skip over obsolete MPI-2 C++ bindings +set(MPI_CXX_SKIP_MPICXX TRUE) + ####### # helper functions from LAMMPSUtils.cmake function(validate_option name values) @@ -110,8 +131,7 @@ endif() ################################################################################ # MPI configuration if(NOT CMAKE_CROSSCOMPILING) - set(MPI_CXX_SKIP_MPICXX TRUE) - find_package(MPI QUIET) + find_package(MPI QUIET COMPONENTS CXX) option(BUILD_MPI "Build MPI version" ${MPI_FOUND}) else() option(BUILD_MPI "Build MPI version" OFF) @@ -123,78 +143,38 @@ if(BUILD_MPI) set(MPI_CXX_SKIP_MPICXX TRUE) # We use a non-standard procedure to cross-compile with MPI on Windows if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING) - # Download and configure MinGW compatible MPICH development files for Windows - option(USE_MSMPI "Use Microsoft's MS-MPI SDK instead of MPICH2-1.4.1" OFF) - if(USE_MSMPI) - message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation") - set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball") - set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball") - mark_as_advanced(MPICH2_WIN64_DEVEL_URL) - mark_as_advanced(MPICH2_WIN64_DEVEL_MD5) - - include(ExternalProject) - if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64") - ExternalProject_Add(mpi4win_build - URL ${MPICH2_WIN64_DEVEL_URL} - URL_MD5 ${MPICH2_WIN64_DEVEL_MD5} - CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" - BUILD_BYPRODUCTS /lib/libmsmpi.a) - else() - message(FATAL_ERROR "Only x86 64-bit builds are supported with MS-MPI") - endif() - - ExternalProject_get_property(mpi4win_build SOURCE_DIR) - file(MAKE_DIRECTORY "${SOURCE_DIR}/include") - add_library(MPI::MPI_CXX UNKNOWN IMPORTED) - set_target_properties(MPI::MPI_CXX PROPERTIES - IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmsmpi.a" - INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include" - INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") - add_dependencies(MPI::MPI_CXX mpi4win_build) - - # set variables for status reporting at the end of CMake run - set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include") - set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") - set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmsmpi.a") + message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation") + set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball") + set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball") + mark_as_advanced(MPICH2_WIN64_DEVEL_URL) + mark_as_advanced(MPICH2_WIN64_DEVEL_MD5) + + include(ExternalProject) + if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64") + ExternalProject_Add(mpi4win_build + URL ${MPICH2_WIN64_DEVEL_URL} + URL_MD5 ${MPICH2_WIN64_DEVEL_MD5} + CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" + BUILD_BYPRODUCTS /lib/libmsmpi.a) else() - # Download and configure custom MPICH files for Windows - message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows") - set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball") - set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball") - mark_as_advanced(MPICH2_WIN64_DEVEL_URL) - mark_as_advanced(MPICH2_WIN64_DEVEL_MD5) - - include(ExternalProject) - if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64") - ExternalProject_Add(mpi4win_build - URL ${MPICH2_WIN64_DEVEL_URL} - URL_MD5 ${MPICH2_WIN64_DEVEL_MD5} - CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" - BUILD_BYPRODUCTS /lib/libmpi.a) - else() - ExternalProject_Add(mpi4win_build - URL ${MPICH2_WIN32_DEVEL_URL} - URL_MD5 ${MPICH2_WIN32_DEVEL_MD5} - CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" - BUILD_BYPRODUCTS /lib/libmpi.a) - endif() - - ExternalProject_get_property(mpi4win_build SOURCE_DIR) - file(MAKE_DIRECTORY "${SOURCE_DIR}/include") - add_library(MPI::MPI_CXX UNKNOWN IMPORTED) - set_target_properties(MPI::MPI_CXX PROPERTIES - IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a" - INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include" - INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") - add_dependencies(MPI::MPI_CXX mpi4win_build) - - # set variables for status reporting at the end of CMake run - set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include") - set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") - set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a") + message(FATAL_ERROR "Only x86 64-bit builds are supported with MS-MPI") endif() + + ExternalProject_get_property(mpi4win_build SOURCE_DIR) + file(MAKE_DIRECTORY "${SOURCE_DIR}/include") + add_library(MPI::MPI_CXX UNKNOWN IMPORTED) + set_target_properties(MPI::MPI_CXX PROPERTIES + IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmsmpi.a" + INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include" + INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX=1") + add_dependencies(MPI::MPI_CXX mpi4win_build) + + # set variables for status reporting at the end of CMake run + set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include") + set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX=1") + set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmsmpi.a") else() - find_package(MPI REQUIRED) + find_package(MPI REQUIRED COMPONENTS CXX) option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF) if(LAMMPS_LONGLONG_TO_LONG) target_compile_definitions(lammps INTERFACE -DLAMMPS_LONGLONG_TO_LONG) @@ -242,8 +222,8 @@ endif() ################ # integer size selection -set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)") -set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall) +set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)") +set(LAMMPS_SIZES_VALUES smallbig bigbig) set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES}) validate_option(LAMMPS_SIZES LAMMPS_SIZES_VALUES) string(TOUPPER ${LAMMPS_SIZES} LAMMPS_SIZES) diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake index 223577fe311..93f541f9218 100644 --- a/cmake/Modules/LAMMPSUtils.cmake +++ b/cmake/Modules/LAMMPSUtils.cmake @@ -30,7 +30,7 @@ function(check_omp_h_include) if(OpenMP_CXX_FOUND) set(CMAKE_REQUIRED_FLAGS ${OpenMP_CXX_FLAGS}) set(CMAKE_REQUIRED_INCLUDES ${OpenMP_CXX_INCLUDE_DIRS}) - set(CMAKE_REQUIRED_LINK_OPTIONS ${OpenMP_CXX_FLAGS}) + separate_arguments(CMAKE_REQUIRED_LINK_OPTIONS NATIVE_COMMAND ${OpenMP_CXX_FLAGS}) # needs to be a list set(CMAKE_REQUIRED_LIBRARIES ${OpenMP_CXX_LIBRARIES}) # there are all kinds of problems with finding omp.h # for Clang and derived compilers so we pretend it is there. @@ -75,13 +75,25 @@ function(get_lammps_version version_header variable) list(FIND MONTHS "${month}" month) string(LENGTH ${day} day_length) string(LENGTH ${month} month_length) - if(day_length EQUAL 1) - set(day "0${day}") + # no leading zero needed for new version string with dots + # if(day_length EQUAL 1) + # set(day "0${day}") + # endif() + # if(month_length EQUAL 1) + # set(month "0${month}") + #endif() + file(STRINGS ${version_header} line REGEX LAMMPS_UPDATE) + string(REGEX REPLACE "#define LAMMPS_UPDATE \"Update ([0-9]+)\"" "\\1" tweak "${line}") + if (line MATCHES "#define LAMMPS_UPDATE \"(Maintenance|Development)\"") + set(tweak "99") endif() - if(month_length EQUAL 1) - set(month "0${month}") + if(NOT tweak) + set(tweak "0") endif() - set(${variable} "${year}${month}${day}" PARENT_SCOPE) + # new version string with dots + set(${variable} "${year}.${month}.${day}.${tweak}" PARENT_SCOPE) + # old version string without dots + # set(${variable} "${year}${month}${day}" PARENT_SCOPE) endfunction() function(check_for_autogen_files source_dir) diff --git a/cmake/Modules/MPI4WIN.cmake b/cmake/Modules/MPI4WIN.cmake index 02db6d4744f..cd48ab279e8 100644 --- a/cmake/Modules/MPI4WIN.cmake +++ b/cmake/Modules/MPI4WIN.cmake @@ -1,74 +1,31 @@ -# Download and configure MinGW compatible MPICH development files for Windows -option(USE_MSMPI "Use Microsoft's MS-MPI SDK instead of MPICH2-1.4.1" OFF) +# set-up MS-MPI library for Windows with MinGW compatibility +message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation") +set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball") +set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball") +mark_as_advanced(MPICH2_WIN64_DEVEL_URL) +mark_as_advanced(MPICH2_WIN64_DEVEL_MD5) -if(USE_MSMPI) - message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation") - set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball") - set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball") - mark_as_advanced(MPICH2_WIN64_DEVEL_URL) - mark_as_advanced(MPICH2_WIN64_DEVEL_MD5) - - include(ExternalProject) - if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64") - ExternalProject_Add(mpi4win_build - URL ${MPICH2_WIN64_DEVEL_URL} - URL_MD5 ${MPICH2_WIN64_DEVEL_MD5} - CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" - BUILD_BYPRODUCTS /lib/libmsmpi.a) - else() - message(FATAL_ERROR "Only x86 64-bit builds are supported with MS-MPI") - endif() - - ExternalProject_get_property(mpi4win_build SOURCE_DIR) - file(MAKE_DIRECTORY "${SOURCE_DIR}/include") - add_library(MPI::MPI_CXX UNKNOWN IMPORTED) - set_target_properties(MPI::MPI_CXX PROPERTIES - IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmsmpi.a" - INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include" - INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") - add_dependencies(MPI::MPI_CXX mpi4win_build) - - # set variables for status reporting at the end of CMake run - set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include") - set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") - set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmsmpi.a") +include(ExternalProject) +if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64") + ExternalProject_Add(mpi4win_build + URL ${MPICH2_WIN64_DEVEL_URL} + URL_MD5 ${MPICH2_WIN64_DEVEL_MD5} + CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" + BUILD_BYPRODUCTS /lib/libmsmpi.a) else() - message(STATUS "Downloading and configuring MPICH2-1.4.1 for Windows cross-compilation") - set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball") - set(MPICH2_WIN32_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win32-devel.tar.gz" CACHE STRING "URL for MPICH2 (win32) tarball") - set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball") - set(MPICH2_WIN32_DEVEL_MD5 "a61d153500dce44e21b755ee7257e031" CACHE STRING "MD5 checksum of MPICH2 (win32) tarball") - mark_as_advanced(MPICH2_WIN64_DEVEL_URL) - mark_as_advanced(MPICH2_WIN32_DEVEL_URL) - mark_as_advanced(MPICH2_WIN64_DEVEL_MD5) - mark_as_advanced(MPICH2_WIN32_DEVEL_MD5) - - include(ExternalProject) - if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64") - ExternalProject_Add(mpi4win_build - URL ${MPICH2_WIN64_DEVEL_URL} - URL_MD5 ${MPICH2_WIN64_DEVEL_MD5} - CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" - BUILD_BYPRODUCTS /lib/libmpi.a) - else() - ExternalProject_Add(mpi4win_build - URL ${MPICH2_WIN32_DEVEL_URL} - URL_MD5 ${MPICH2_WIN32_DEVEL_MD5} - CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" - BUILD_BYPRODUCTS /lib/libmpi.a) - endif() + message(FATAL_ERROR "Only x86 64-bit builds are supported with MS-MPI") +endif() - ExternalProject_get_property(mpi4win_build SOURCE_DIR) - file(MAKE_DIRECTORY "${SOURCE_DIR}/include") - add_library(MPI::MPI_CXX UNKNOWN IMPORTED) - set_target_properties(MPI::MPI_CXX PROPERTIES - IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a" - INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include" - INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") - add_dependencies(MPI::MPI_CXX mpi4win_build) +ExternalProject_get_property(mpi4win_build SOURCE_DIR) +file(MAKE_DIRECTORY "${SOURCE_DIR}/include") +add_library(MPI::MPI_CXX UNKNOWN IMPORTED) +set_target_properties(MPI::MPI_CXX PROPERTIES + IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmsmpi.a" + INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include" + INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX=1") +add_dependencies(MPI::MPI_CXX mpi4win_build) - # set variables for status reporting at the end of CMake run - set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include") - set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") - set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a") -endif() +# set variables for status reporting at the end of CMake run +set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include") +set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX=1") +set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmsmpi.a") diff --git a/cmake/Modules/Packages/COLVARS.cmake b/cmake/Modules/Packages/COLVARS.cmake index b943a0345eb..afef3151203 100644 --- a/cmake/Modules/Packages/COLVARS.cmake +++ b/cmake/Modules/Packages/COLVARS.cmake @@ -14,10 +14,6 @@ endif() add_library(colvars STATIC ${COLVARS_SOURCES}) target_compile_definitions(colvars PRIVATE -DCOLVARS_LAMMPS) -separate_arguments(CMAKE_TUNE_FLAGS) -foreach(_FLAG ${CMAKE_TUNE_FLAGS}) - target_compile_options(colvars PRIVATE ${_FLAG}) -endforeach() set_target_properties(colvars PROPERTIES OUTPUT_NAME lammps_colvars${LAMMPS_MACHINE}) target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars) # The line below is needed to locate math_eigen_impl.h @@ -30,6 +26,10 @@ if(BUILD_OMP) target_link_libraries(colvars PRIVATE OpenMP::OpenMP_CXX) endif() +if(BUILD_MPI) + target_link_libraries(colvars PUBLIC MPI::MPI_CXX) +endif() + if(COLVARS_DEBUG) # Need to export the define publicly to be valid in interface code target_compile_definitions(colvars PUBLIC -DCOLVARS_DEBUG) diff --git a/cmake/Modules/Packages/EXTRA-COMMAND.cmake b/cmake/Modules/Packages/EXTRA-COMMAND.cmake index 13c98bafd3a..9e219d494a5 100644 --- a/cmake/Modules/Packages/EXTRA-COMMAND.cmake +++ b/cmake/Modules/Packages/EXTRA-COMMAND.cmake @@ -1,10 +1,18 @@ # the geturl command needs libcurl -find_package(CURL QUIET COMPONENTS HTTP HTTPS) +find_package(CURL QUIET) option(WITH_CURL "Enable libcurl support" ${CURL_FOUND}) if(WITH_CURL) - find_package(CURL REQUIRED COMPONENTS HTTP HTTPS) target_compile_definitions(lammps PRIVATE -DLAMMPS_CURL) - target_link_libraries(lammps PRIVATE CURL::libcurl) + + # need to use pkgconfig for fully static bins to find custom static libs + if (CMAKE_SYSTEM_NAME STREQUAL "LinuxMUSL") + include(FindPkgConfig) + pkg_check_modules(CURL IMPORTED_TARGET libcurl libssl libcrypto) + target_link_libraries(lammps PUBLIC PkgConfig::CURL) + else() + find_package(CURL REQUIRED) + target_link_libraries(lammps PRIVATE CURL::libcurl) + endif() endif() diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake index 6d0ce303a5d..dd4ac310253 100644 --- a/cmake/Modules/Packages/GPU.cmake +++ b/cmake/Modules/Packages/GPU.cmake @@ -189,7 +189,7 @@ if(GPU_API STREQUAL "CUDA") endif() add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp) - target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR) + target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR -DLAMMPS_${LAMMPS_SIZES}) target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY}) target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS}) @@ -489,7 +489,7 @@ else() target_link_libraries(gpu PRIVATE mpi_stubs) endif() -target_compile_definitions(gpu PRIVATE -DLAMMPS_${LAMMPS_SIZES}) set_target_properties(gpu PROPERTIES OUTPUT_NAME lammps_gpu${LAMMPS_MACHINE}) +target_compile_definitions(gpu PRIVATE -DLAMMPS_${LAMMPS_SIZES}) target_sources(lammps PRIVATE ${GPU_SOURCES}) target_include_directories(lammps PRIVATE ${GPU_SOURCES_DIR}) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index 2731b0df146..f878db654cc 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -57,8 +57,8 @@ if(DOWNLOAD_KOKKOS) list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_EXTENSIONS=${CMAKE_CXX_EXTENSIONS}") list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}") include(ExternalProject) - set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/4.5.01.tar.gz" CACHE STRING "URL for KOKKOS tarball") - set(KOKKOS_MD5 "4d832aa0284169d9e3fbae3165286bc6" CACHE STRING "MD5 checksum of KOKKOS tarball") + set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/4.6.00.tar.gz" CACHE STRING "URL for KOKKOS tarball") + set(KOKKOS_MD5 "61b2b69ae50d83eedcc7d47a3fa3d6cb" CACHE STRING "MD5 checksum of KOKKOS tarball") mark_as_advanced(KOKKOS_URL) mark_as_advanced(KOKKOS_MD5) GetFallbackURL(KOKKOS_URL KOKKOS_FALLBACK) @@ -83,7 +83,7 @@ if(DOWNLOAD_KOKKOS) add_dependencies(LAMMPS::KOKKOSCORE kokkos_build) add_dependencies(LAMMPS::KOKKOSCONTAINERS kokkos_build) elseif(EXTERNAL_KOKKOS) - find_package(Kokkos 4.5.01 REQUIRED CONFIG) + find_package(Kokkos 4.6.00 REQUIRED CONFIG) target_link_libraries(lammps PRIVATE Kokkos::kokkos) else() set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) diff --git a/cmake/Modules/Packages/LATTEQEQ.cmake b/cmake/Modules/Packages/LATTEQEQ.cmake new file mode 100644 index 00000000000..7e623585af9 --- /dev/null +++ b/cmake/Modules/Packages/LATTEQEQ.cmake @@ -0,0 +1,56 @@ +enable_language(Fortran) + +# using lammps in a super-build setting +if(TARGET LATTEQEQ::latteqeq) + target_link_libraries(lammps PRIVATE LATTEQEQ::latteqeq) + return() +endif() + +find_package(LATTEQEQ 1.2.2 CONFIG) +if(LATTEQEQ_FOUND) + set(DOWNLOAD_LATTEQEQ_DEFAULT OFF) +else() + set(DOWNLOAD_LATTEQEQ_DEFAULT ON) +endif() +### (TODO) LATTEQEQ DOWNLOAD + +#option(DOWNLOAD_LATTEQEQ "Download the LATTEQEQ library instead of using an already installed one" ${DOWNLOAD_LATTEQEQ_DEFAULT}) +#if(DOWNLOAD_LATTEQEQ) +# message(STATUS "LATTEQEQ download requested - we will build our own") +# set(LATTEQEQ_URL "https://github.com/lanl/LATTEQEQ/archive/v1.2.2.tar.gz" CACHE STRING "URL for LATTEQEQ tarball") +# set(LATTEQEQ_MD5 "820e73a457ced178c08c71389a385de7" CACHE STRING "MD5 checksum of LATTEQEQ tarball") +# mark_as_advanced(LATTEQEQ_URL) +# mark_as_advanced(LATTEQEQ_MD5) +# +# # CMake cannot pass BLAS or LAPACK library variable to external project if they are a list +# list(LENGTH BLAS_LIBRARIES} NUM_BLAS) +# list(LENGTH LAPACK_LIBRARIES NUM_LAPACK) +# if((NUM_BLAS GREATER 1) OR (NUM_LAPACK GREATER 1)) +# message(FATAL_ERROR "Cannot compile downloaded LATTEQEQ library due to a technical limitation") +# endif() +# +# include(ExternalProject) +# ExternalProject_Add(latteqeq_build +# URL ${LATTEQEQ_URL} +# URL_MD5 ${LATTEQEQ_MD5} +# SOURCE_SUBDIR cmake +# CMAKE_ARGS -DCMAKE_INSTALL_PREFIX= ${CMAKE_REQUEST_PIC} -DCMAKE_INSTALL_LIBDIR=lib +# -DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES} +# -DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER} -DCMAKE_Fortran_FLAGS=${CMAKE_Fortran_FLAGS} +# -DCMAKE_Fortran_FLAGS_${BTYPE}=${CMAKE_Fortran_FLAGS_${BTYPE}} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} +# -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM} -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE} +# BUILD_BYPRODUCTS /lib/liblatteqeq.a +# ) +# ExternalProject_get_property(latteqeq_build INSTALL_DIR) +# add_library(LAMMPS::LATTEQEQ UNKNOWN IMPORTED) +# set_target_properties(LAMMPS::LATTEQEQ PROPERTIES +# IMPORTED_LOCATION "${INSTALL_DIR}/lib/liblatteqeq.a" +# INTERFACE_LINK_LIBRARIES "${LAPACK_LIBRARIES}") +# target_link_libraries(lammps PRIVATE LAMMPS::LATTEQEQ) +# add_dependencies(LAMMPS::LATTEQEQ latteqeq_build) +#else() +# find_package(LATTEQEQ 1.2.2 REQUIRED CONFIG) +# target_link_libraries(lammps PRIVATE LATTEQEQ::latteqeq) +#endif() +find_package(LATTEQEQ 1.2.2 REQUIRED CONFIG) +target_link_libraries(lammps PRIVATE LATTEQEQ::latteqeq) diff --git a/cmake/Modules/Packages/MC.cmake b/cmake/Modules/Packages/MC.cmake index f162254558e..2a72a895cf8 100644 --- a/cmake/Modules/Packages/MC.cmake +++ b/cmake/Modules/Packages/MC.cmake @@ -7,3 +7,13 @@ if(NOT PKG_MANYBODY) list(REMOVE_ITEM LAMMPS_SOURCES ${LAMMPS_SOURCE_DIR}/MC/fix_sgcmc.cpp) set_property(TARGET lammps PROPERTY SOURCES "${LAMMPS_SOURCES}") endif() + +# fix neighbor/swap may only be installed if also the VORONOI package is installed +if(NOT PKG_VORONOI) + get_property(LAMMPS_FIX_HEADERS GLOBAL PROPERTY FIX) + list(REMOVE_ITEM LAMMPS_FIX_HEADERS ${LAMMPS_SOURCE_DIR}/MC/fix_neighbor_swap.h) + set_property(GLOBAL PROPERTY FIX "${LAMMPS_FIX_HEADERS}") + get_target_property(LAMMPS_SOURCES lammps SOURCES) + list(REMOVE_ITEM LAMMPS_SOURCES ${LAMMPS_SOURCE_DIR}/MC/fix_neighbor_swap.cpp) + set_property(TARGET lammps PROPERTY SOURCES "${LAMMPS_SOURCES}") +endif() diff --git a/cmake/Modules/Packages/ML-IAP.cmake b/cmake/Modules/Packages/ML-IAP.cmake index 91b772efb57..1691af8d95d 100644 --- a/cmake/Modules/Packages/ML-IAP.cmake +++ b/cmake/Modules/Packages/ML-IAP.cmake @@ -24,9 +24,7 @@ if(MLIAP_ENABLE_PYTHON) if(NOT PKG_PYTHON) message(FATAL_ERROR "Must enable PYTHON package for including Python support in ML-IAP") endif() - if(Python_VERSION VERSION_LESS 3.6) - message(FATAL_ERROR "Python support in ML-IAP requires Python 3.6 or later") - endif() + # Python version check is in main CMakeLists.txt file set(MLIAP_BINARY_DIR ${CMAKE_BINARY_DIR}/cython) file(GLOB MLIAP_CYTHON_SRC CONFIGURE_DEPENDS ${LAMMPS_SOURCE_DIR}/ML-IAP/*.pyx) diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake index b30c61b8e46..73d30453a6f 100644 --- a/cmake/Modules/Packages/ML-PACE.cmake +++ b/cmake/Modules/Packages/ML-PACE.cmake @@ -1,59 +1,42 @@ -# PACE library support for ML-PACE package -find_package(pace QUIET) - -if(pace_FOUND) - find_package(pace) - target_link_libraries(lammps PRIVATE pace::pace) -else() - # set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW - if(POLICY CMP0135) - cmake_policy(SET CMP0135 OLD) - endif() - - set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix2.tar.gz" CACHE STRING "URL for PACE evaluator library sources") - set(PACELIB_MD5 "a53bd87cfee8b07d9f44bc17aad69c3f" CACHE STRING "MD5 checksum of PACE evaluator library tarball") - mark_as_advanced(PACELIB_URL) - mark_as_advanced(PACELIB_MD5) - GetFallbackURL(PACELIB_URL PACELIB_FALLBACK) - - # LOCAL_ML-PACE points to top-level dir with local lammps-user-pace repo, - # to make it easier to check local build without going through the public github releases - if(LOCAL_ML-PACE) - set(lib-pace "${LOCAL_ML-PACE}") - else() - # download library sources to build folder - if(EXISTS ${CMAKE_BINARY_DIR}/libpace.tar.gz) - file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5) - endif() - if(NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}") - message(STATUS "Downloading ${PACELIB_URL}") - file(DOWNLOAD ${PACELIB_URL} ${CMAKE_BINARY_DIR}/libpace.tar.gz STATUS DL_STATUS SHOW_PROGRESS) - file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5) - if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}")) - message(WARNING "Download from primary URL ${PACELIB_URL} failed\nTrying fallback URL ${PACELIB_FALLBACK}") - file(DOWNLOAD ${PACELIB_FALLBACK} ${CMAKE_BINARY_DIR}/libpace.tar.gz EXPECTED_HASH MD5=${PACELIB_MD5} SHOW_PROGRESS) - endif() - else() - message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/libpace.tar.gz") - endif() +set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix.tar.gz" CACHE STRING "URL for PACE evaluator library sources") +set(PACELIB_MD5 "b45de9a633f42ed65422567e3ce56f9f" CACHE STRING "MD5 checksum of PACE evaluator library tarball") +mark_as_advanced(PACELIB_URL) +mark_as_advanced(PACELIB_MD5) +GetFallbackURL(PACELIB_URL PACELIB_FALLBACK) - # uncompress downloaded sources - execute_process( - COMMAND ${CMAKE_COMMAND} -E remove_directory lammps-user-pace* - COMMAND ${CMAKE_COMMAND} -E tar xzf libpace.tar.gz - WORKING_DIRECTORY ${CMAKE_BINARY_DIR} - ) - get_newest_file(${CMAKE_BINARY_DIR}/lammps-user-pace-* lib-pace) - endif() - - # some preinstalled yaml-cpp versions don't provide a namespaced target - find_package(yaml-cpp QUIET) - if(TARGET yaml-cpp AND NOT TARGET yaml-cpp::yaml-cpp) - add_library(yaml-cpp::yaml-cpp ALIAS yaml-cpp) +# LOCAL_ML-PACE points to top-level dir with local lammps-user-pace repo, +# to make it easier to check local build without going through the public github releases +if(LOCAL_ML-PACE) + set(lib-pace "${LOCAL_ML-PACE}") +else() + # download library sources to build folder + if(EXISTS ${CMAKE_BINARY_DIR}/libpace.tar.gz) + file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5) + endif() + if(NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}") + message(STATUS "Downloading ${PACELIB_URL}") + file(DOWNLOAD ${PACELIB_URL} ${CMAKE_BINARY_DIR}/libpace.tar.gz STATUS DL_STATUS SHOW_PROGRESS) + file(MD5 ${CMAKE_BINARY_DIR}/libpace.tar.gz DL_MD5) + if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_MD5}" STREQUAL "${PACELIB_MD5}")) + message(WARNING "Download from primary URL ${PACELIB_URL} failed\nTrying fallback URL ${PACELIB_FALLBACK}") + file(DOWNLOAD ${PACELIB_FALLBACK} ${CMAKE_BINARY_DIR}/libpace.tar.gz EXPECTED_HASH MD5=${PACELIB_MD5} SHOW_PROGRESS) endif() + else() + message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/libpace.tar.gz") + endif() + + + # uncompress downloaded sources + execute_process( + COMMAND ${CMAKE_COMMAND} -E remove_directory lammps-user-pace* + COMMAND ${CMAKE_COMMAND} -E tar xzf libpace.tar.gz + WORKING_DIRECTORY ${CMAKE_BINARY_DIR} + ) + get_newest_file(${CMAKE_BINARY_DIR}/lammps-user-pace-* lib-pace) +endif() - add_subdirectory(${lib-pace} build-pace) + add_subdirectory(${lib-pace} build-pace EXCLUDE_FROM_ALL) set_target_properties(pace PROPERTIES CXX_EXTENSIONS ON OUTPUT_NAME lammps_pace${LAMMPS_MACHINE}) if(CMAKE_PROJECT_NAME STREQUAL "lammps") diff --git a/cmake/Modules/Packages/ML-QUIP.cmake b/cmake/Modules/Packages/ML-QUIP.cmake index 9106ff54ef1..aad6ee5e343 100644 --- a/cmake/Modules/Packages/ML-QUIP.cmake +++ b/cmake/Modules/Packages/ML-QUIP.cmake @@ -37,7 +37,7 @@ if(DOWNLOAD_QUIP) endforeach() # Fix cmake crashing when MATH_LINKOPTS not set, required for e.g. recent Cray Programming Environment set(temp "${temp} -L/_DUMMY_PATH_\n") - set(temp "${temp}PYTHON=python\nPIP=pip\nEXTRA_LINKOPTS=\n") + set(temp "${temp}PYTHON=${Python_EXECUTABLE}\nPIP=pip\nEXTRA_LINKOPTS=\n") set(temp "${temp}HAVE_CP2K=0\nHAVE_VASP=0\nHAVE_TB=0\nHAVE_PRECON=1\nHAVE_LOTF=0\nHAVE_ONIOM=0\n") set(temp "${temp}HAVE_LOCAL_E_MIX=0\nHAVE_QC=0\nHAVE_GAP=1\nHAVE_DESCRIPTORS_NONCOMMERCIAL=1\n") set(temp "${temp}HAVE_TURBOGAP=0\nHAVE_QR=1\nHAVE_THIRDPARTY=0\nHAVE_FX=0\nHAVE_SCME=0\nHAVE_MTP=0\n") diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake index 8dab157a246..1b4845d259b 100644 --- a/cmake/Modules/Packages/PLUMED.cmake +++ b/cmake/Modules/Packages/PLUMED.cmake @@ -32,14 +32,21 @@ endif() # Note: must also adjust check for supported API versions in # fix_plumed.cpp when version changes from v2.n.x to v2.n+1.y -set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.9.2/plumed-src-2.9.2.tgz" +set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.9.3/plumed-src-2.9.3.tgz" CACHE STRING "URL for PLUMED tarball") -set(PLUMED_MD5 "04862602a372c1013bdfee2d6d03bace" CACHE STRING "MD5 checksum of PLUMED tarball") +set(PLUMED_MD5 "ee1249805fe94bccee17d10610d3f6f1" CACHE STRING "MD5 checksum of PLUMED tarball") mark_as_advanced(PLUMED_URL) mark_as_advanced(PLUMED_MD5) GetFallbackURL(PLUMED_URL PLUMED_FALLBACK) +# adjust C++ standard support for self-compiled Plumed2 +if(CMAKE_CXX_STANDARD GREATER 11) + set(PLUMED_CXX_STANDARD 14) +else() + set(PLUMED_CXX_STANDARD 11) +endif() + if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (CMAKE_CROSSCOMPILING)) if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64") set(CROSS_CONFIGURE mingw64-configure) @@ -55,7 +62,7 @@ if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (CMAKE_CROSSCOMPILING)) URL_MD5 ${PLUMED_MD5} BUILD_IN_SOURCE 1 CONFIGURE_COMMAND ${CROSS_CONFIGURE} --disable-shared --disable-bsymbolic - --disable-python --enable-cxx=11 + --disable-python --enable-cxx=${PLUMED_CXX_STANDARD} --enable-modules=-adjmat:+crystallization:-dimred:+drr:+eds:-fisst:+funnel:+logmfd:+manyrestraints:+maze:+opes:+multicolvar:-pamm:-piv:+s2cm:-sasa:-ves ${PLUMED_CONFIG_OMP} ${PLUMED_CONFIG_MPI} @@ -142,7 +149,7 @@ else() CONFIGURE_COMMAND /configure --prefix= ${CONFIGURE_REQUEST_PIC} --enable-modules=all - --enable-cxx=11 + --enable-cxx=${PLUMED_CXX_STANDARD} --disable-python ${PLUMED_CONFIG_MPI} ${PLUMED_CONFIG_OMP} diff --git a/cmake/Modules/Packages/PYTHON.cmake b/cmake/Modules/Packages/PYTHON.cmake index e05edadbf3a..1898a07e4bc 100644 --- a/cmake/Modules/Packages/PYTHON.cmake +++ b/cmake/Modules/Packages/PYTHON.cmake @@ -1,11 +1,45 @@ +set(PYTHON_ENABLE_GRIDFORCE_DEFAULT OFF) +if(PKG_ML-PACE) + if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.14) + find_package(Python COMPONENTS NumPy QUIET) + else() + # assume we have NumPy + set(Python_NumPy_FOUND ON) + endif() + if(Python_NumPy_FOUND) + set(PYTHON_ENABLE_GRIDFORCE_DEFAULT ON) + endif() +endif() + +option(PYTHON_ENABLE_GRIDFORCE "Build PYTHON package with grid ace support" ${PYTHON_ENABLE_GRIDFORCE_DEFAULT}) -if(NOT Python_INTERPRETER) - # backward compatibility with CMake before 3.12 and older LAMMPS documentation - if(PYTHON_EXECUTABLE) - set(Python_EXECUTABLE ${PYTHON_EXECUTABLE}) +if(CMAKE_VERSION VERSION_LESS 3.12) + if(NOT PYTHON_VERSION_STRING) + set(Python_ADDITIONAL_VERSIONS 3.12 3.11 3.10 3.9 3.8 3.7 3.6) + # search for interpreter first, so we have a consistent library + find_package(PythonInterp) # Deprecated since version 3.12 + if(PYTHONINTERP_FOUND) + set(Python_EXECUTABLE ${PYTHON_EXECUTABLE}) + endif() endif() find_package(Python COMPONENTS Interpreter) endif() find_package(Python REQUIRED COMPONENTS Interpreter Development) target_link_libraries(lammps PRIVATE Python::Python) target_compile_definitions(lammps PRIVATE -DLMP_PYTHON) + +if(PYTHON_ENABLE_GRIDFORCE) + if(NOT PKG_ML-PACE) + message(FATAL_ERROR "Must enable ML-PACE package for including grid-based descriptor support in PYTHON") + endif() + execute_process( + COMMAND python -c "import numpy; print(numpy.get_include())" + OUTPUT_VARIABLE npOUTPUT + ) + string(STRIP ${npOUTPUT} npOUTPUT) + target_include_directories(lammps + PRIVATE + ${npOUTPUT} + ) + target_compile_definitions(lammps PRIVATE -DPYTHON_GRIDFORCE) +endif() diff --git a/cmake/Modules/Packages/SCAFACOS.cmake b/cmake/Modules/Packages/SCAFACOS.cmake index 9a5580163f3..2905a207b0b 100644 --- a/cmake/Modules/Packages/SCAFACOS.cmake +++ b/cmake/Modules/Packages/SCAFACOS.cmake @@ -14,27 +14,16 @@ endif() option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" ${DOWNLOAD_SCAFACOS_DEFAULT}) if(DOWNLOAD_SCAFACOS) message(STATUS "ScaFaCoS download requested - we will build our own") - set(SCAFACOS_URL "https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz" CACHE STRING "URL for SCAFACOS tarball") - set(SCAFACOS_MD5 "bd46d74e3296bd8a444d731bb10c1738" CACHE STRING "MD5 checksum of SCAFACOS tarball") + set(SCAFACOS_URL "https://github.com/scafacos/scafacos/releases/download/v1.0.4/scafacos-1.0.4.tar.gz" CACHE STRING "URL for SCAFACOS tarball") + set(SCAFACOS_MD5 "23867540ec32e63ce71d6ecc105278d2" CACHE STRING "MD5 checksum of SCAFACOS tarball") mark_as_advanced(SCAFACOS_URL) mark_as_advanced(SCAFACOS_MD5) GetFallbackURL(SCAFACOS_URL SCAFACOS_FALLBACK) - - # version 1.0.1 needs a patch to compile and linke cleanly with GCC 10 and later. - file(DOWNLOAD ${LAMMPS_THIRDPARTY_URL}/scafacos-1.0.1-fix.diff ${CMAKE_CURRENT_BINARY_DIR}/scafacos-1.0.1.fix.diff - EXPECTED_HASH MD5=4baa1333bb28fcce102d505e1992d032) - - find_program(HAVE_PATCH patch) - if(NOT HAVE_PATCH) - message(FATAL_ERROR "The 'patch' program is required to build the ScaFaCoS library") - endif() - include(ExternalProject) ExternalProject_Add(scafacos_build URL ${SCAFACOS_URL} ${SCAFACOS_FALLBACK} URL_MD5 ${SCAFACOS_MD5} - PATCH_COMMAND patch -p1 < ${CMAKE_CURRENT_BINARY_DIR}/scafacos-1.0.1.fix.diff CONFIGURE_COMMAND /configure --prefix= --disable-doc --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m --with-internal-fftw --with-internal-pfft diff --git a/cmake/Modules/Testing.cmake b/cmake/Modules/Testing.cmake index a72ce17e1b4..7aa35066427 100644 --- a/cmake/Modules/Testing.cmake +++ b/cmake/Modules/Testing.cmake @@ -21,11 +21,11 @@ if(ENABLE_TESTING) # also only verified with Fedora Linux > 30 and Ubuntu 18.04 or 22.04+(Ubuntu 20.04 fails) if((CMAKE_SYSTEM_NAME STREQUAL "Linux") AND ((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") OR (CMAKE_CXX_COMPILER_ID STREQUAL "Clang"))) - if(((CMAKE_LINUX_DISTRO STREQUAL "Ubuntu") AND - ((CMAKE_DISTRO_VERSION VERSION_LESS_EQUAL 18.04) OR (CMAKE_DISTRO_VERSION VERSION_GREATER_EQUAL 22.04))) + if(((CMAKE_LINUX_DISTRO STREQUAL "Ubuntu") AND (CMAKE_DISTRO_VERSION VERSION_GREATER_EQUAL 22.04)) OR ((CMAKE_LINUX_DISTRO STREQUAL "Fedora") AND (CMAKE_DISTRO_VERSION VERSION_GREATER 30))) include(CheckCXXCompilerFlag) set(CMAKE_CUSTOM_LINKER_DEFAULT default) + check_cxx_compiler_flag(--ld-path=${CMAKE_LINKER} HAVE_LD_PATH_FLAG) check_cxx_compiler_flag(-fuse-ld=mold HAVE_MOLD_LINKER_FLAG) check_cxx_compiler_flag(-fuse-ld=lld HAVE_LLD_LINKER_FLAG) check_cxx_compiler_flag(-fuse-ld=gold HAVE_GOLD_LINKER_FLAG) @@ -50,6 +50,17 @@ if(ENABLE_TESTING) if(NOT "${CMAKE_CUSTOM_LINKER}" STREQUAL "default") target_link_options(lammps PUBLIC -fuse-ld=${CMAKE_CUSTOM_LINKER}) endif() + if(HAVE_LD_PATH_FLAG) + if("${CMAKE_CUSTOM_LINKER}" STREQUAL "mold") + target_link_options(lammps PUBLIC --ld-path=${HAVE_MOLD_LINKER_BIN}) + elseif("${CMAKE_CUSTOM_LINKER}" STREQUAL "lld") + target_link_options(lammps PUBLIC --ld-path=${HAVE_LLD_LINKER_BIN}) + elseif("${CMAKE_CUSTOM_LINKER}" STREQUAL "gold") + target_link_options(lammps PUBLIC --ld-path=${HAVE_GOLD_LINKER_BIN}) + elseif("${CMAKE_CUSTOM_LINKER}" STREQUAL "bfd") + target_link_options(lammps PUBLIC --ld-path=${HAVE_BFD_LINKER_BIN}) + endif() + endif() endif() endif() diff --git a/cmake/Modules/Tools.cmake b/cmake/Modules/Tools.cmake index 94e077d51e0..e37e262bfe6 100644 --- a/cmake/Modules/Tools.cmake +++ b/cmake/Modules/Tools.cmake @@ -6,6 +6,10 @@ if(BUILD_TOOLS) add_executable(stl_bin2txt ${LAMMPS_TOOLS_DIR}/stl_bin2txt.cpp) install(TARGETS stl_bin2txt DESTINATION ${CMAKE_INSTALL_BINDIR}) + add_executable(reformat-json ${LAMMPS_TOOLS_DIR}/json/reformat-json.cpp) + target_include_directories(reformat-json PRIVATE ${LAMMPS_SOURCE_DIR}) + install(TARGETS reformat-json DESTINATION ${CMAKE_INSTALL_BINDIR}) + include(CheckGeneratorSupport) if(CMAKE_GENERATOR_SUPPORT_FORTRAN) include(CheckLanguage) diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index f2f57824804..9c76e892fe8 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -4,6 +4,7 @@ set(ALL_PACKAGES ADIOS AMOEBA + APIP ASPHERE ATC AWPMD diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index 8dc4632138f..ba9474840af 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -6,6 +6,7 @@ set(ALL_PACKAGES ADIOS AMOEBA + APIP ASPHERE ATC AWPMD diff --git a/cmake/presets/hip_amd.cmake b/cmake/presets/hip_amd.cmake index 4b8945e0c7b..2cf28c05c41 100644 --- a/cmake/presets/hip_amd.cmake +++ b/cmake/presets/hip_amd.cmake @@ -19,12 +19,19 @@ set(CMAKE_C_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE) set(MPI_CXX "hipcc" CACHE STRING "" FORCE) set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE) +set(MPI_C "hipcc" CACHE STRING "" FORCE) +set(MPI_C_COMPILER "mpicc" CACHE STRING "" FORCE) + +# change as needed. This is for Fedora Linux 41 and 42 +set(_libomp_root "/usr/lib/clang/18") +# we need to explicitly specify the include dir, since hipcc will +# compile each file twice and doesn't find omp.h the second time unset(HAVE_OMP_H_INCLUDE CACHE) set(OpenMP_C "hipcc" CACHE STRING "" FORCE) -set(OpenMP_C_FLAGS "-fopenmp" CACHE STRING "" FORCE) +set(OpenMP_C_FLAGS "-fopenmp=libomp -I${_libomp_root}/include" CACHE STRING "" FORCE) set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE) set(OpenMP_CXX "hipcc" CACHE STRING "" FORCE) -set(OpenMP_CXX_FLAGS "-fopenmp" CACHE STRING "" FORCE) +set(OpenMP_CXX_FLAGS "-fopenmp=libomp -I${_libomp_root}/include" CACHE STRING "" FORCE) set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE) set(OpenMP_omp_LIBRARY "libomp.so" CACHE PATH "" FORCE) diff --git a/cmake/presets/kokkos-cuda.cmake b/cmake/presets/kokkos-cuda.cmake index 878ce0c5667..bb311839f8c 100644 --- a/cmake/presets/kokkos-cuda.cmake +++ b/cmake/presets/kokkos-cuda.cmake @@ -1,10 +1,8 @@ # preset that enables KOKKOS and selects CUDA compilation with OpenMP -# enabled as well. This preselects CC 5.0 as default GPU arch, since -# that is compatible with all higher CC, but not the default CC 3.5 +# enabled as well. The GPU architecture *must* match your hardware (If not manually set, Kokkos will try to autodetect it). set(PKG_KOKKOS ON CACHE BOOL "" FORCE) set(Kokkos_ENABLE_SERIAL ON CACHE BOOL "" FORCE) set(Kokkos_ENABLE_CUDA ON CACHE BOOL "" FORCE) -set(Kokkos_ARCH_PASCAL60 ON CACHE BOOL "" FORCE) set(BUILD_OMP ON CACHE BOOL "" FORCE) get_filename_component(NVCC_WRAPPER_CMD ${CMAKE_CURRENT_SOURCE_DIR}/../lib/kokkos/bin/nvcc_wrapper ABSOLUTE) set(CMAKE_CXX_COMPILER ${NVCC_WRAPPER_CMD} CACHE FILEPATH "" FORCE) diff --git a/cmake/presets/kokkos-hip.cmake b/cmake/presets/kokkos-hip.cmake index 38bf27092f9..58b09020fb2 100644 --- a/cmake/presets/kokkos-hip.cmake +++ b/cmake/presets/kokkos-hip.cmake @@ -1,22 +1,21 @@ -# preset that enables KOKKOS and selects HIP compilation with OpenMP -# enabled as well. Also sets some performance related compiler flags. +# preset that enables KOKKOS and selects HIP compilation withOUT OpenMP. +# Kokkos OpenMP is not compatible with the second pass of hipcc. set(PKG_KOKKOS ON CACHE BOOL "" FORCE) set(Kokkos_ENABLE_SERIAL ON CACHE BOOL "" FORCE) -set(Kokkos_ENABLE_OPENMP ON CACHE BOOL "" FORCE) +set(Kokkos_ENABLE_OPENMP OFF CACHE BOOL "" FORCE) set(Kokkos_ENABLE_CUDA OFF CACHE BOOL "" FORCE) set(Kokkos_ENABLE_HIP ON CACHE BOOL "" FORCE) set(Kokkos_ARCH_VEGA90A on CACHE BOOL "" FORCE) set(Kokkos_ENABLE_HIP_MULTIPLE_KERNEL_INSTANTIATIONS ON CACHE BOOL "" FORCE) set(BUILD_OMP ON CACHE BOOL "" FORCE) -set(CMAKE_CXX_COMPILER hipcc CACHE STRING "" FORCE) -set(CMAKE_TUNE_FLAGS "-munsafe-fp-atomics" CACHE STRING "" FORCE) +set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -munsafe-fp-atomics" CACHE STRING "" FORCE) -# If KSPACE is also enabled, use CUFFT for FFTs +# If KSPACE is also enabled, use HIPFFT for FFTs set(FFT_KOKKOS "HIPFFT" CACHE STRING "" FORCE) # hide deprecation warnings temporarily for stable release -set(Kokkos_ENABLE_DEPRECATION_WARNINGS OFF CACHE BOOL "" FORCE) +#set(Kokkos_ENABLE_DEPRECATION_WARNINGS OFF CACHE BOOL "" FORCE) # these flags are needed to build with Cray MPICH on OLCF Crusher #-D CMAKE_CXX_FLAGS="-I/${MPICH_DIR}/include" diff --git a/cmake/presets/kokkos-sycl-intel.cmake b/cmake/presets/kokkos-sycl-intel.cmake index eba386564d1..586df851771 100644 --- a/cmake/presets/kokkos-sycl-intel.cmake +++ b/cmake/presets/kokkos-sycl-intel.cmake @@ -21,9 +21,10 @@ set(CMAKE_C_COMPILER icx CACHE STRING "" FORCE) set(CMAKE_Fortran_COMPILER "" CACHE STRING "" FORCE) set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE) set(CMAKE_CXX_STANDARD 17 CACHE STRING "" FORCE) -# Silence everything -set(CMAKE_CXX_FLAGS "-w" CACHE STRING "" FORCE) + +# set(_intel_sycl_flags " -w -fsycl -flink-huge-device-code -fsycl-targets=spir64_gen " +set(_intel_sycl_flags " -w -fsycl -fsycl-device-code-split=per_kernel -fsycl-targets=spir64_gen ") +set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${_intel_sycl_flags}" CACHE STRING "" FORCE) + #set(CMAKE_EXE_LINKER_FLAGS "-fsycl -flink-huge-device-code -fsycl-targets=spir64_gen " CACHE STRING "" FORCE) -#set(CMAKE_TUNE_FLAGS "-O3 -fsycl -fsycl-device-code-split=per_kernel -fsycl-targets=spir64_gen" CACHE STRING "" FORCE) -set(CMAKE_EXE_LINKER_FLAGS "-fsycl -flink-huge-device-code " CACHE STRING "" FORCE) -set(CMAKE_TUNE_FLAGS "-O3 -fsycl -fsycl-device-code-split=per_kernel " CACHE STRING "" FORCE) +set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -fsycl -flink-huge-device-code " CACHE STRING "" FORCE) diff --git a/cmake/presets/kokkos-sycl-nvidia.cmake b/cmake/presets/kokkos-sycl-nvidia.cmake index c706aca7d86..bf4dfba2252 100644 --- a/cmake/presets/kokkos-sycl-nvidia.cmake +++ b/cmake/presets/kokkos-sycl-nvidia.cmake @@ -14,5 +14,7 @@ set(Kokkos_ENABLE_DEPRECATION_WARNINGS OFF CACHE BOOL "" FORCE) set(CMAKE_CXX_COMPILER clang++ CACHE STRING "" FORCE) set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE) set(CMAKE_CXX_STANDARD 17 CACHE STRING "" FORCE) -set(CMAKE_SHARED_LINKER_FLAGS "-Xsycl-target-frontend -O3" CACHE STRING "" FORCE) -set(CMAKE_TUNE_FLAGS "-fgpu-inline-threshold=100000 -Xsycl-target-frontend -O3 -Xsycl-target-frontend -ffp-contract=on -Wno-unknown-cuda-version" CACHE STRING "" FORCE) +set(CMAKE_SHARED_LINKER_FLAGS "${CMAKE_SHARED_LINKER_FLAGS} -Xsycl-target-frontend -O3 " CACHE STRING "" FORCE) + +set(_intel_sycl_flags "-fgpu-inline-threshold=100000 -Xsycl-target-frontend -O3 -Xsycl-target-frontend -ffp-contract=on -Wno-unknown-cuda-version") +set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${_intel_sycl_flags}" CACHE STRING "" FORCE) diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index 413744b078f..b5c5adb1f6d 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -91,7 +91,7 @@ endif() set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE) set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE) set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE) -set(CMAKE_TUNE_FLAGS "-Wno-missing-include-dirs" CACHE STRING "" FORCE) +set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wno-missing-include-dirs" CACHE STRING "" FORCE) set(CMAKE_EXE_LINKER_FLAGS "-Wl,--enable-stdcall-fixup,--as-needed,-lssp" CACHE STRING "" FORCE) set(CMAKE_SHARED_LINKER_FLAGS "-Wl,--enable-stdcall-fixup,--as-needed,-lssp" CACHE STRING "" FORCE) set(BUILD_TOOLS ON CACHE BOOL "" FORCE) diff --git a/cmake/presets/nolib.cmake b/cmake/presets/nolib.cmake index 4a4a5575055..269aed33ed8 100644 --- a/cmake/presets/nolib.cmake +++ b/cmake/presets/nolib.cmake @@ -3,6 +3,7 @@ set(PACKAGES_WITH_LIB ADIOS + APIP ATC AWPMD COMPRESS diff --git a/cmake/presets/windows-intel-llvm.cmake b/cmake/presets/windows-intel-llvm.cmake index e9d88d22fe0..ead4fbcfb58 100644 --- a/cmake/presets/windows-intel-llvm.cmake +++ b/cmake/presets/windows-intel-llvm.cmake @@ -5,4 +5,4 @@ set(CMAKE_C_COMPILER "icx" CACHE STRING "" FORCE) set(CMAKE_Fortran_COMPILER "ifx" CACHE STRING "" FORCE) set(INTEL_LRT_MODE "C++11" CACHE STRING "" FORCE) unset(HAVE_OMP_H_INCLUDE CACHE) -set(CMAKE_TUNE_FLAGS -Wno-unused-command-line-argument) +set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wno-unused-command-line-argument" CACHE STRING "" FORCE) diff --git a/doc/Makefile b/doc/Makefile index d26e6020a6d..92132e7d8cc 100644 --- a/doc/Makefile +++ b/doc/Makefile @@ -17,9 +17,11 @@ MATHJAXTAG = 3.2.2 PYTHON = $(word 3,$(shell type python3)) DOXYGEN = $(word 3,$(shell type doxygen)) +PANDOC = $(word 3,$(shell type pandoc)) HAS_PYTHON3 = NO HAS_DOXYGEN = NO HAS_PDFLATEX = NO +HAS_PANDOC = NO ifeq ($(shell type python3 >/dev/null 2>&1; echo $$?), 0) HAS_PYTHON3 = YES @@ -31,10 +33,14 @@ endif ifeq ($(shell type pdflatex >/dev/null 2>&1; echo $$?), 0) ifeq ($(shell type latexmk >/dev/null 2>&1; echo $$?), 0) -HAS_PDFLATEX = YES +HAS_PDFLATEX = YES endif endif +ifeq ($(shell type pandoc >/dev/null 2>&1; echo $$?), 0) +HAS_PANDOC = YES +endif + # override settings for PIP commands # PIP_OPTIONS = --cert /etc/pki/ca-trust/extracted/openssl/ca-bundle.trust.crt --proxy http://proxy.mydomain.org @@ -45,8 +51,9 @@ SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocess # we only want to use explicitly listed files. DOXYFILES = $(shell sed -n -e 's/\#.*$$//' -e '/^ *INPUT \+=/,/^[A-Z_]\+ \+=/p' doxygen/Doxyfile.in | sed -e 's/@LAMMPS_SOURCE_DIR@/..\/src/g' -e 's/\\//g' -e 's/ \+/ /' -e 's/[A-Z_]\+ \+= *\(YES\|NO\|\)//') -.PHONY: help clean-all clean clean-spelling epub mobi html pdf spelling anchor_check style_check char_check role_check xmlgen fasthtml +.PHONY: help clean-all clean clean-spelling epub mobi html pdf spelling anchor_check style_check char_check role_check xmlgen fasthtml fasthtml-init +FASTHTMLFILES = $(patsubst $(RSTDIR)/%.rst,fasthtml/%.html,$(wildcard $(RSTDIR)/*rst)) # ------------------------------------------ help: @@ -105,6 +112,8 @@ html: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJ env LC_ALL=C grep -n ':\(ref\|doc\):[^`]' $(RSTDIR)/*.rst ;\ env LC_ALL=C grep -n '\(ref\|doc\)`[^`]' $(RSTDIR)/*.rst ;\ $(PYTHON) $(BUILDDIR)/utils/check-styles.py -s ../src -d src ;\ + env LC_ALL=C grep -n -E '^ *\.\. [a-z0-9]+:(\s+.*|)$$' \ + $(RSTDIR)/*.rst ../src/*.{cpp,h} ../src/*/*.{cpp,h} ;\ echo "############################################" ;\ deactivate ;\ ) @@ -116,25 +125,23 @@ html: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJ @rm -rf html/PDF/.[sg]* @echo "Build finished. The HTML pages are in doc/html." -fasthtml: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) $(MATHJAX) - @if [ "$(HAS_BASH)" == "NO" ] ; then echo "bash was not found at $(OSHELL)! Please use: $(MAKE) SHELL=/path/to/bash" 1>&2; exit 1; fi - @$(MAKE) $(MFLAGS) -C graphviz all - @mkdir -p fasthtml - @(\ - . $(VENV)/bin/activate ; env PYTHONWARNINGS= PYTHONDONTWRITEBYTECODE=1 \ - sphinx-build $(SPHINXEXTRA) -b html -c $(SPHINXCONFIG) -d $(BUILDDIR)/fasthtml/doctrees $(RSTDIR) fasthtml ;\ - touch $(RSTDIR)/Fortran.rst ; env PYTHONWARNINGS= PYTHONDONTWRITEBYTECODE=1 \ - sphinx-build $(SPHINXEXTRA) -b html -c $(SPHINXCONFIG) -d $(BUILDDIR)/fasthtml/doctrees $(RSTDIR) fasthtml ;\ - deactivate ;\ - ) - @rm -rf fasthtml/_sources - @rm -rf fasthtml/PDF - @rm -rf fasthtml/USER - @rm -rf fasthtml/JPG - @cp -r src/PDF fasthtml/PDF - @rm -rf fasthtml/PDF/.[sg]* +fasthtml: fasthtml-init $(FASTHTMLFILES) @echo "Fast HTML build finished. The HTML pages are in doc/fasthtml." +fasthtml-init: + @mkdir -p fasthtml/JPG + @cp src/JPG/*.* fasthtml/JPG + @cp $(RSTDIR)/accel_styles.rst $(RSTDIR)/lepton_expression.rst fasthtml/ + @cp $(BUILDDIR)/utils/pandoc.css fasthtml/ + +fasthtml/%.html: $(RSTDIR)/%.rst + @if [ "$(HAS_PANDOC)" == "NO" ] ; then echo "Make 'fasthtml' requires the 'pandoc' software" 1>&2; exit 1; fi + @mkdir -p fasthtml + @echo converting $< to $@ + @sed -e 's/\\AA/\\mathring{\\mathrm{A}}/g' $< > fasthtml/$*.temp.rst + @pandoc -s --mathml --css="pandoc.css" --template=$(BUILDDIR)/utils/pandoc.html --metadata title="$@" -o $@ fasthtml/$*.temp.rst + @rm -f fasthtml/$*.temp.rst + spelling: xmlgen globbed-tocs $(SPHINXCONFIG)/conf.py $(VENV) $(SPHINXCONFIG)/false_positives.txt @if [ "$(HAS_BASH)" == "NO" ] ; then echo "bash was not found at $(OSHELL)! Please use: $(MAKE) SHELL=/path/to/bash" 1>&2; exit 1; fi @(\ @@ -188,6 +195,8 @@ pdf: xmlgen globbed-tocs $(VENV) $(SPHINXCONFIG)/conf.py $(ANCHORCHECK) env LC_ALL=C grep -n ':\(ref\|doc\):[^`]' $(RSTDIR)/*.rst ;\ env LC_ALL=C grep -n '\(ref\|doc\)`[^`]' $(RSTDIR)/*.rst ;\ $(PYTHON) utils/check-styles.py -s ../src -d src ;\ + env LC_ALL=C grep -n -E '^ *\.\. [a-z0-9]+:(\s+.*|)$$' \ + $(RSTDIR)/*.rst ../src/*.{cpp,h} ../src/*/*.{cpp,h} ;\ echo "############################################" ;\ deactivate ;\ ) @@ -237,6 +246,8 @@ role_check : @( env LC_ALL=C grep -n ' `[^`]\+<[a-z][^`]\+`[^_]' $(RSTDIR)/*.rst && exit 1 || : ) @( env LC_ALL=C grep -n ':\(ref\|doc\):[^`]' $(RSTDIR)/*.rst && exit 1 || : ) @( env LC_ALL=C grep -n '\(ref\|doc\)`[^`]' $(RSTDIR)/*.rst && exit 1 || : ) + @( env LC_ALL=C grep -n -E '^ *\.\. [a-z0-9]+:(\s+.*|)$$' \ + $(RSTDIR)/*.rst ../src/*.{cpp,h} ../src/*/*.{cpp,h} && exit 1 || : ) link_check : $(VENV) html @(\ diff --git a/doc/README b/doc/README index de956a96bbb..f96e0b14da8 100644 --- a/doc/README +++ b/doc/README @@ -22,12 +22,12 @@ doxygen-warn.log logfile with warnings from running doxygen and: github-development-workflow.md notes on the LAMMPS development workflow -include-file-conventions.md notes on LAMMPS' include file conventions documentation_conventions.md notes on writing documentation for LAMMPS If you downloaded a LAMMPS tarball from www.lammps.org, then the html folder and the PDF manual should be included. If you downloaded LAMMPS -from GitHub then you either need to build them. +using GitHub then you either need to build them yourself or read the +online version at https://docs.lammps.org/ You can build the HTML and PDF files yourself, by typing "make html" or by "make pdf", respectively. This requires various tools and files. @@ -39,10 +39,10 @@ environment and local folders. Installing prerequisites for the documentation build -To run the HTML documention build toolchain, python 3.x, doxygen, git, -and the venv python module have to be installed if not already available. -Also internet access is initially required to download external files -and tools. +To run the HTML documention build toolchain, python 3.8 or later, +doxygen 1.8.10 or later, git, and the venv python module have to be +installed if not already available. Also internet access is initially +required to download external files and tools. Building the PDF format manual requires in addition a compatible LaTeX installation with support for PDFLaTeX and several add-on LaTeX packages @@ -52,16 +52,24 @@ installed. This includes: - babel - capt-of - cmap +- dvipng +- ellipse - fncychap +- fontawesom - framed - geometry +- gyre - hyperref - hypcap - needspace +- pict2e - times - tabulary +- titlesec - upquote - wrapfig +- xindy + Also the latexmk script is required to run PDFLaTeX and related tools. the required number of times to have self-consistent output and include updated bibliography and indices. diff --git a/doc/graphviz/lammps-releases.dot b/doc/graphviz/lammps-releases.dot index f641cac0295..fb11f4bd688 100644 --- a/doc/graphviz/lammps-releases.dot +++ b/doc/graphviz/lammps-releases.dot @@ -5,13 +5,13 @@ digraph releases { github -> develop [label="Merge commits"]; { rank = "same"; - work [shape="none" label="Development branches:"] + work [shape="none" label="Development branches:" fontname="bold"] develop [label="'develop' branch" height=0.75]; maintenance [label="'maintenance' branch" height=0.75]; }; { rank = "same"; - upload [shape="none" label="Release branches:"] + upload [shape="none" label="Release branches:" fontname="bold"] release [label="'release' branch" height=0.75]; stable [label="'stable' branch" height=0.75]; }; @@ -22,7 +22,7 @@ digraph releases { maintenance -> stable [label="Updates to stable release"]; { rank = "same"; - tag [shape="none" label="Applied tags:"]; + tag [shape="none" label="Applied tags:" fontname="bold"]; patchtag [shape="box" label="patch_"]; stabletag [shape="box" label="stable_"]; updatetag [shape="box" label="stable__update"]; diff --git a/doc/lammps.1 b/doc/lammps.1 index cb52813a4d9..2901fe96852 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,7 +1,7 @@ -.TH LAMMPS "1" "19 November 2024" "2024-11-19" +.TH LAMMPS "1" "12 June 2025" "2025-06-12" .SH NAME .B LAMMPS -\- Molecular Dynamics Simulator. Version 19 November 2024 +\- Molecular Dynamics Simulator. Version 12 June 2025 .SH SYNOPSIS .B lmp @@ -311,7 +311,7 @@ the chapter on errors in the manual gives some additional information about error messages, if possible. .SH COPYRIGHT -© 2003--2024 Sandia Corporation +© 2003--2025 Sandia Corporation This package is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License version 2 as diff --git a/doc/src/Build.rst b/doc/src/Build.rst index 7ca8cd428e8..c76ce2f4346 100644 --- a/doc/src/Build.rst +++ b/doc/src/Build.rst @@ -17,6 +17,7 @@ section of the manual. .. toctree:: :maxdepth: 1 + Build_prerequisites Build_cmake Build_make Build_link diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 7014762cdc1..f9cf2516880 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -196,22 +196,23 @@ LAMMPS. .. tab:: CMake build - By default CMake will use the compiler it finds according to + By default CMake will use the compiler it finds according to its internal preferences, and it will add optimization flags appropriate to that compiler and any :doc:`accelerator packages ` you have included in the build. CMake will check if the detected or selected compiler is compatible with the C++ support requirements of LAMMPS and stop with an error, if this - is not the case. + is not the case. A C++11 compatible compiler is currently + required, but a transition to require C++17 is in progress and + planned to be completed in Summer 2025. Currently, setting + ``-DLAMMPS_CXX11=yes`` is required when configuring with CMake while + using a C++11 compatible compiler that does not support C++17, + otherwise setting ``-DCMAKE_CXX_STANDARD=17`` is preferred. You can tell CMake to look for a specific compiler with setting CMake variables (listed below) during configuration. For a few common choices, there are also presets in the ``cmake/presets`` - folder. For convenience, there is a ``CMAKE_TUNE_FLAGS`` variable - that can be set to apply global compiler options (applied to - compilation only), to be used for adding compiler or host specific - optimization flags in addition to the "flags" variables listed - below. You may also specify the corresponding ``CMAKE_*_FLAGS`` + folder. You may also specify the corresponding ``CMAKE_*_FLAGS`` variables individually, if you want to experiment with alternate optimization flags. You should specify all 3 compilers, so that the (few) LAMMPS source files written in C or Fortran are built @@ -223,6 +224,8 @@ LAMMPS. -D CMAKE_C_COMPILER=name # name of C compiler -D CMAKE_Fortran_COMPILER=name # name of Fortran compiler + -D CMAKE_CXX_STANDARD=17 # put compiler in C++17 mode + -D LAMMPS_CXX11=yes # enforce compilation in C++11 mode -D CMAKE_CXX_FLAGS=string # flags to use with C++ compiler -D CMAKE_C_FLAGS=string # flags to use with C compiler -D CMAKE_Fortran_FLAGS=string # flags to use with Fortran compiler @@ -259,10 +262,6 @@ LAMMPS. ``-C ../cmake/presets/pgi.cmake`` will switch the compiler to the PGI compilers, and ``-C ../cmake/presets/nvhpc.cmake`` will switch to the NVHPC compilers. - Furthermore, you can set ``CMAKE_TUNE_FLAGS`` to specifically add - compiler flags to tune for optimal performance on given hosts. - This variable is empty by default. - .. note:: When the cmake command completes, it prints a summary to the @@ -321,15 +320,23 @@ LAMMPS. you would have to install a newer compiler that supports C++11; either as a binary package or through compiling from source. - If you build LAMMPS with any :doc:`Speed_packages` included, - there may be specific compiler or linker flags that are either - required or recommended to enable required features and to - achieve optimal performance. You need to include these in the - ``CCFLAGS`` and ``LINKFLAGS`` settings above. For details, see the - documentation for the individual packages listed on the - :doc:`Speed_packages` page. Or examine these files in the - ``src/MAKE/OPTIONS`` directory. They correspond to each of the 5 - accelerator packages and their hardware variants: + While a C++11 compatible compiler is currently sufficient to compile + LAMMPS, a transition to require C++17 is in progress and planned to + be completed in Summer 2025. Currently, setting ``-DLAMMPS_CXX11`` + in the ``LMP_INC =`` line in the machine makefile is required when + using a C++11 compatible compiler that does not support C++17. + Otherwise, to enable C++17 support (if not enabled by default) using + a compiler flag like ``-std=c++17`` in CCFLAGS may needed. + + If you build LAMMPS with any :doc:`Speed_packages` included, + there may be specific compiler or linker flags that are either + required or recommended to enable required features and to + achieve optimal performance. You need to include these in the + ``CCFLAGS`` and ``LINKFLAGS`` settings above. For details, see the + documentation for the individual packages listed on the + :doc:`Speed_packages` page. Or examine these files in the + ``src/MAKE/OPTIONS`` directory. They correspond to each of the 5 + accelerator packages and their hardware variants: .. code-block:: bash diff --git a/doc/src/Build_cmake.rst b/doc/src/Build_cmake.rst index 56b8e450f35..2349eebf62c 100644 --- a/doc/src/Build_cmake.rst +++ b/doc/src/Build_cmake.rst @@ -52,9 +52,9 @@ software or for people that want to modify or extend LAMMPS. compilers can be configured and built concurrently from the same source tree. - Simplified packaging of LAMMPS for Linux distributions, environment - modules, or automated build tools like `Homebrew `_. -- Integration of automated unit and regression testing (the LAMMPS side - of this is still under active development). + modules, or automated build tools like `Spack `_ + or `Homebrew `_. +- Integration of automated unit and regression testing. .. _cmake_build: @@ -119,6 +119,13 @@ configured) and additional files like LAMMPS API headers, manpages, potential and force field files. The location of the installation tree defaults to ``${HOME}/.local``. +.. note:: + + If you have set `-D CMAKE_INSTALL_PREFIX` to install LAMMPS into a + system location on a Linux machine , you may also have to run (as + root) the `ldconfig` program to update the cache file for fast lookup + of system shared libraries. + .. _cmake_options: Configuration and build options diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index dab2267ee81..23c9872786d 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -35,6 +35,7 @@ This is the list of packages that may require additional steps. :columns: 6 * :ref:`ADIOS ` + * :ref:`APIP ` * :ref:`ATC ` * :ref:`AWPMD ` * :ref:`COLVARS ` @@ -255,11 +256,10 @@ Traditional make Before building LAMMPS, you must build the GPU library in ``lib/gpu``\ . You can do this manually if you prefer; follow the instructions in -``lib/gpu/README``. Note that the GPU library uses MPI calls, so you must -use the same MPI library (or the STUBS library) settings as the main -LAMMPS code. This also applies to the ``-DLAMMPS_BIGBIG``\ , -``-DLAMMPS_SMALLBIG``\ , or ``-DLAMMPS_SMALLSMALL`` settings in whichever -Makefile you use. +``lib/gpu/README``. Note that the GPU library uses MPI calls, so you +must use the same MPI library (or the STUBS library) settings as the +main LAMMPS code. This also applies to the ``-DLAMMPS_BIGBIG`` or +``-DLAMMPS_SMALLBIG`` settings in whichever Makefile you use. You can also build the library in one step from the ``lammps/src`` dir, using a command like these, which simply invokes the ``lib/gpu/Install.py`` @@ -612,6 +612,9 @@ They must be specified in uppercase. * - ZEN3 - HOST - AMD Zen3 architecture + * - ZEN4 + - HOST + - AMD Zen4 architecture * - RISCV_SG2042 - HOST - SG2042 (RISC-V) CPUs @@ -715,7 +718,7 @@ They must be specified in uppercase. - GPU - Intel GPU Ponte Vecchio -This list was last updated for version 4.5.1 of the Kokkos library. +This list was last updated for version 4.6.0 of the Kokkos library. .. tabs:: @@ -1139,11 +1142,10 @@ POEMS package PYTHON package --------------------------- -Building with the PYTHON package requires you have a the Python development -headers and library available on your system, which needs to be a Python 2.7 -version or a Python 3.x version. Since support for Python 2.x has ended, -using Python 3.x is strongly recommended. See ``lib/python/README`` for -additional details. +Building with the PYTHON package requires you have a the Python +development headers and library available on your system, which +needs to be Python version 3.6 or later. See ``lib/python/README`` +for additional details. .. tabs:: @@ -1159,7 +1161,7 @@ additional details. set the Python_EXECUTABLE variable to specify which Python interpreter should be used. Note note that you will also need to have the development headers installed for this version, - e.g. python2-devel. + e.g. python3-devel. .. tab:: Traditional make @@ -1271,6 +1273,34 @@ systems. ---------- +.. _apip: + +APIP package +----------------------------- + +The APIP package depends on the library of the +:ref:`ML-PACE ` package. +The code for the library can be found +at: `https://github.com/ICAMS/lammps-user-pace/ `_ + +.. tabs:: + + .. tab:: CMake build + + No additional settings are needed besides ``-D PKG_APIP=yes`` + and ``-D PKG_ML-PACE=yes``. + One can use a local version of the ML-PACE library instead of + automatically downloading the library as described :ref:`here `. + + + .. tab:: Traditional make + + You need to install the ML-PACE package *first* and follow + the instructions :ref:`here ` before installing + the APIP package. + +---------- + .. _atc: ATC package diff --git a/doc/src/Build_make.rst b/doc/src/Build_make.rst index 00f2f0b24d2..477c1c6e34f 100644 --- a/doc/src/Build_make.rst +++ b/doc/src/Build_make.rst @@ -30,9 +30,9 @@ additional tools to be available and functioning. * A Bourne shell compatible "Unix" shell program (frequently this is ``bash``) * A few shell utilities: ``ls``, ``mv``, ``ln``, ``rm``, ``grep``, ``sed``, ``tr``, ``cat``, ``touch``, ``diff``, ``dirname`` * Python (optional, required for ``make lib-`` in the ``src`` - folder). Python scripts are currently tested with python 2.7 and - 3.6 to 3.11. The procedure for :doc:`building the documentation - ` *requires* Python 3.5 or later. + folder). Python scripts are currently tested with 3.6 to 3.11. + The procedure for :doc:`building the documentation ` + *requires* Python 3.8 or later. Getting started ^^^^^^^^^^^^^^^ diff --git a/doc/src/Build_manual.rst b/doc/src/Build_manual.rst index 4b4bfa5a459..2fc29f584b9 100644 --- a/doc/src/Build_manual.rst +++ b/doc/src/Build_manual.rst @@ -78,8 +78,7 @@ folder. The following ``make`` commands are available: make epub # generate LAMMPS.epub in ePUB format using Sphinx make mobi # generate LAMMPS.mobi in MOBI format using ebook-convert - make fasthtml # generate approximate HTML in fasthtml dir using Sphinx - # some Sphinx extensions do not work correctly with this + make fasthtml # generate approximate HTML in fasthtml dir using pandoc make clean # remove intermediate RST files created by HTML build make clean-all # remove entire build folder and any cached data @@ -116,9 +115,9 @@ environment variable. Prerequisites for HTML ---------------------- -To run the HTML documentation build toolchain, python 3, git, doxygen, -and virtualenv have to be installed locally. Here are instructions for -common setups: +To run the HTML documentation build toolchain, Python 3.8 or later, git, +doxygen, and virtualenv have to be installed locally. Here are +instructions for common setups: .. tabs:: @@ -128,13 +127,7 @@ common setups: sudo apt-get install git doxygen - .. tab:: RHEL or CentOS (Version 7.x) - - .. code-block:: bash - - sudo yum install git doxygen - - .. tab:: Fedora or RHEL/CentOS (8.x or later) + .. tab:: Fedora or RHEL/AlmaLinux/RockyLinux (8.x or later) .. code-block:: bash @@ -154,7 +147,36 @@ Prerequisites for PDF In addition to the tools needed for building the HTML format manual, a working LaTeX installation with support for PDFLaTeX and a selection -of LaTeX styles/packages are required. To run the PDFLaTeX translation +of LaTeX styles/packages are required. Apart from LaTeX packages that +are usually installed by default, the following packages are required: + +.. table_from_list:: + :columns: 11 + + - amsmath + - anysize + - babel + - capt-of + - cmap + - dvipng + - ellipse + - fncychap + - fontawesome + - framed + - geometry + - gyre + - hyperref + - hypcap + - needspace + - pict2e + - times + - tabulary + - titlesec + - upquote + - wrapfig + - xindy + +To run the PDFLaTeX translation the ``latexmk`` script needs to be installed as well. Prerequisites for ePUB and MOBI @@ -182,12 +204,42 @@ documentation is required and either existing files in the ``src`` folder need to be updated or new files added. These files are written in `reStructuredText `_ markup for translation with the Sphinx tool. +Testing your contribution +^^^^^^^^^^^^^^^^^^^^^^^^^ + Before contributing any documentation, please check that both the HTML -and the PDF format documentation can translate without errors. During -testing the html translation, you may use the ``make fasthtml`` command -which does an approximate translation (i.e. not all Sphinx features and -extensions will work), but runs very fast because it will only translate -files that have been changed since the last ``make fasthtml`` command. +and the PDF format documentation can translate without errors and that +there are no spelling issues. This is done with ``make html``, ``make pdf``, +and ``make spelling``, respectively. + +Fast and approximate translation to HTML +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +Translating the full manual to HTML or PDF can take a long time. Thus +there is a fast and approximate way to translate the reStructuredText to +HTML as a quick-n-dirty way of checking your manual page. + +This translation uses `Pandoc `_ instead of Sphinx +and thus all special Sphinx features (cross-references, advanced tables, +embedding of Python docstrings or doxygen documentation, and so on) will +not render correctly. Most embedded math should render correctly. This +is a **very fast** way to check the syntax and layout of a documentation +file translated to HTML while writing or updating it. + +To translate **all** manual pages, you can type ``make fasthtml`` at the +command line. The translated HTML files are then in the ``fasthtml`` +folder. All subsequent ``make fasthtml`` commands will only translate +``.rst`` files that have been changed. The ``make fasthtml`` command +can be parallelized with make using the `-j` flag. You can also +directly translate only individual pages: e.g. to translate only the +``doc/src/pair_lj.rst`` page type ``make fasthtml/pair_lj.html`` + +After writing the documentation is completed, you will still need +to verify with ``make html`` and ``make pdf`` that it translates +correctly in both formats. + +Tests for consistency, completeness, and other known issues +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Please also check the output to the console for any warnings or problems. There will be multiple tests run automatically: diff --git a/doc/src/Build_prerequisites.rst b/doc/src/Build_prerequisites.rst new file mode 100644 index 00000000000..105de35102a --- /dev/null +++ b/doc/src/Build_prerequisites.rst @@ -0,0 +1,22 @@ +Prerequisites +------------- + +Which software you need to compile and use LAMMPS strongly depends on +which :doc:`features and settings ` and which +:doc:`optional packages ` you are trying to include. +Common to all is that you need a C++ and C compiler, where the C++ +compiler has to support at least the C++11 standard (note that some +compilers require command-line flag to activate C++11 support). +Furthermore, if you are building with CMake, you need at least CMake +version 3.20 and a compatible build tool (make or ninja-build); if you +are building the the legacy GNU make based build system you need GNU +make (other make variants are not going to work since the build system +uses features unique to GNU make) and a Unix-like build environment with +a Bourne shell, and shell tools like "sed", "grep", "touch", "test", +"tr", "cp", "mv", "rm", "ln", "diff" and so on. Parts of LAMMPS +interface with or use Python version 3.6 or later. + +The LAMMPS developers aim to keep LAMMPS very portable and usable - +at least in parts - on most operating systems commonly used for +running MD simulations. Please see the :doc:`section on portablility +` for more details. diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index e4a53ddee75..7c164099952 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -8,29 +8,30 @@ Optional build settings LAMMPS can be built with several optional settings. Each subsection explains how to do this for building both with CMake and make. -* `C++11 standard compliance`_ when building all of LAMMPS +* `C++11 and C++17 standard compliance`_ when building all of LAMMPS * `FFT library`_ for use with the :doc:`kspace_style pppm ` command * `Size of LAMMPS integer types and size limits`_ * `Read or write compressed files`_ * `Output of JPEG, PNG, and movie files`_ via the :doc:`dump image ` or :doc:`dump movie ` commands -* `Support for downloading files`_ +* `Support for downloading files from the input`_ +* `Prevent download of large potential files`_ * `Memory allocation alignment`_ * `Workaround for long long integers`_ * `Exception handling when using LAMMPS as a library`_ to capture errors -* `Trigger selected floating-point exceptions`_ ---------- .. _cxx11: -C++11 standard compliance -------------------------- +C++11 and C++17 standard compliance +----------------------------------- -A C++11 standard compatible compiler is a requirement for compiling LAMMPS. -LAMMPS version 3 March 2020 is the last version compatible with the previous -C++98 standard for the core code and most packages. Most currently used -C++ compilers are compatible with C++11, but some older ones may need extra -flags to enable C++11 compliance. Example for GNU c++ 4.8.x: +A C++11 standard compatible compiler is currently the minimum +requirement for compiling LAMMPS. LAMMPS version 3 March 2020 is the +last version compatible with the previous C++98 standard for the core +code and most packages. Most currently used C++ compilers are compatible +with C++11, but some older ones may need extra flags to enable C++11 +compliance. Example for GNU c++ 4.8.x: .. code-block:: make @@ -40,6 +41,17 @@ Individual packages may require compliance with a later C++ standard like C++14 or C++17. These requirements will be documented with the :doc:`individual packages `. +.. versionchanged:: 4Feb2025 + +Starting with LAMMPS version 4 February 2025 we are starting a +transition to require the C++17 standard. Most current compilers are +compatible and if the C++17 standard is available by default, LAMMPS +will enable C++17 and will compile normally. If the chosen compiler is +not compatible with C++17, but only supports C++11, then the define +-DLAMMPS_CXX11 is required to fall back to compiling with a C++11 +compiler. After the next stable release of LAMMPS in summer 2025, the +LAMMPS development branch and future releases will require C++17. + ---------- .. _fft: @@ -303,7 +315,7 @@ large counters can become before "rolling over". The default setting of .. code-block:: bash - -D LAMMPS_SIZES=value # smallbig (default) or bigbig or smallsmall + -D LAMMPS_SIZES=value # smallbig (default) or bigbig If the variable is not set explicitly, "smallbig" is used. @@ -314,7 +326,7 @@ large counters can become before "rolling over". The default setting of .. code-block:: make - LMP_INC = -DLAMMPS_SMALLBIG # or -DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL + LMP_INC = -DLAMMPS_SMALLBIG # or -DLAMMPS_BIGBIG The default setting is ``-DLAMMPS_SMALLBIG`` if nothing is specified @@ -323,34 +335,27 @@ LAMMPS system size restrictions .. list-table:: :header-rows: 1 - :widths: 18 27 28 27 + :widths: 27 36 37 :align: center * - - smallbig - bigbig - - smallsmall * - Total atom count - :math:`2^{63}` atoms (= :math:`9.223 \cdot 10^{18}`) - :math:`2^{63}` atoms (= :math:`9.223 \cdot 10^{18}`) - - :math:`2^{31}` atoms (= :math:`2.147 \cdot 10^9`) * - Total timesteps - :math:`2^{63}` steps (= :math:`9.223 \cdot 10^{18}`) - :math:`2^{63}` steps (= :math:`9.223 \cdot 10^{18}`) - - :math:`2^{31}` steps (= :math:`2.147 \cdot 10^9`) * - Atom ID values - :math:`1 \le i \le 2^{31} (= 2.147 \cdot 10^9)` - :math:`1 \le i \le 2^{63} (= 9.223 \cdot 10^{18})` - - :math:`1 \le i \le 2^{31} (= 2.147 \cdot 10^9)` * - Image flag values - :math:`-512 \le i \le 511` - :math:`- 1\,048\,576 \le i \le 1\,048\,575` - - :math:`-512 \le i \le 511` The "bigbig" setting increases the size of image flags and atom IDs over -"smallbig" and the "smallsmall" setting is only needed if your machine -does not support 64-bit integers or incurs performance penalties when -using them. +the default "smallbig" setting. These are limits for the core of the LAMMPS code, specific features or some styles may impose additional limits. The :ref:`ATC @@ -504,8 +509,8 @@ during a run. .. _libcurl: -Support for downloading files ------------------------------ +Support for downloading files from the input +-------------------------------------------- .. versionadded:: 29Aug2024 @@ -548,6 +553,25 @@ LAMMPS is compiled accordingly which needs the following settings: ---------- +.. _download_pot: + +Prevent download of large potential files +----------------------------------------- + +.. versionadded:: 8Feb2023 + +LAMMPS bundles a selection of potential files in the ``potentials`` +folder as examples of how those kinds of potential files look like and +for use with the provided input examples in the ``examples`` tree. To +keep the size of the distributed LAMMPS source package small, very large +potential files (> 5 MBytes) are not bundled, but only downloaded on +demand when the :doc:`corresponding package ` is +installed. This automatic download can be prevented when :doc:`building +LAMMPS with CMake ` by adding the setting `-D +DOWNLOAD_POTENTIALS=off` when configuring. + +---------- + .. _align: Memory allocation alignment @@ -634,40 +658,3 @@ code has to be set up to *catch* exceptions thrown from within LAMMPS. throw an exception and thus other MPI ranks may get stuck waiting for messages from the ones with errors. ----------- - -.. _trap_fpe: - -Trigger selected floating-point exceptions ------------------------------------------- - -Many kinds of CPUs have the capability to detect when a calculation -results in an invalid math operation, like a division by zero or calling -the square root with a negative argument. The default behavior on -most operating systems is to continue and have values for ``NaN`` (= not -a number) or ``Inf`` (= infinity). This allows software to detect and -recover from such conditions. This behavior can be changed, however, -often through use of compiler flags. On Linux systems (or more general -on systems using the GNU C library), these so-called floating-point traps -can also be selectively enabled through library calls. LAMMPS supports -that by setting the ``-DLAMMPS_TRAP_FPE`` pre-processor define. As it is -done in the ``main()`` function, this applies only to the standalone -executable, not the library. - -.. tabs:: - - .. tab:: CMake build - - .. code-block:: bash - - -D CMAKE_TUNE_FLAGS=-DLAMMPS_TRAP_FPE - - .. tab:: Traditional make - - .. code-block:: make - - LMP_INC = -DLAMMPS_TRAP_FPE - -After compilation with this flag set, the LAMMPS executable will stop -and produce a core dump when a division by zero, overflow, illegal math -function argument or other invalid floating point operation is encountered. diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst index 58623401f37..bfc9e8538cb 100644 --- a/doc/src/Commands_all.rst +++ b/doc/src/Commands_all.rst @@ -140,6 +140,7 @@ additional letter in parenthesis: k = KOKKOS. * :doc:`plugin ` * :doc:`prd ` * :doc:`python ` + * :doc:`region2vmd ` * :doc:`tad ` * :doc:`temper ` * :doc:`temper/grem ` diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst index 40532bdef79..3ac828670cc 100644 --- a/doc/src/Commands_bond.rst +++ b/doc/src/Commands_bond.rst @@ -23,6 +23,7 @@ OPT. * * :doc:`bpm/rotational ` * :doc:`bpm/spring ` + * :doc:`bpm/spring/plastic ` * :doc:`class2 (ko) ` * :doc:`fene (iko) ` * :doc:`fene/expand (o) ` @@ -127,7 +128,7 @@ OPT. * :doc:`harmonic (iko) ` * :doc:`helix (o) ` * :doc:`lepton (o) ` - * :doc:`multi/harmonic (o) ` + * :doc:`multi/harmonic (ko) ` * :doc:`nharmonic (o) ` * :doc:`opls (iko) ` * :doc:`quadratic (o) ` diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index 7c73583a4f4..b53d9d68200 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -178,6 +178,7 @@ KOKKOS, o = OPENMP, t = OPT. * :doc:`ti ` * :doc:`torque/chunk ` * :doc:`vacf ` + * :doc:`vacf/chunk ` * :doc:`vcm/chunk ` * :doc:`viscosity/cos ` * :doc:`voronoi/atom ` diff --git a/doc/src/Commands_dump.rst b/doc/src/Commands_dump.rst index 86dab8b731a..c938937755f 100644 --- a/doc/src/Commands_dump.rst +++ b/doc/src/Commands_dump.rst @@ -19,6 +19,7 @@ An alphabetic list of all LAMMPS :doc:`dump ` commands. * :doc:`custom/gz ` * :doc:`custom/zstd ` * :doc:`dcd ` + * :doc:`extxyz ` * :doc:`grid ` * :doc:`grid/vtk ` * :doc:`h5md ` diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 6192029a0a1..0076f850a3d 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -22,6 +22,7 @@ OPT. * :doc:`append/atoms ` * :doc:`atc ` * :doc:`atom/swap ` + * :doc:`atom_weight/apip ` * :doc:`ave/atom ` * :doc:`ave/chunk ` * :doc:`ave/correlate ` @@ -29,6 +30,7 @@ OPT. * :doc:`ave/grid ` * :doc:`ave/histo ` * :doc:`ave/histo/weight ` + * :doc:`ave/moments ` * :doc:`ave/time ` * :doc:`aveforce ` * :doc:`balance ` @@ -77,6 +79,7 @@ OPT. * :doc:`flow/gauss ` * :doc:`freeze (k) ` * :doc:`gcmc ` + * :doc:`gjf ` * :doc:`gld ` * :doc:`gle ` * :doc:`gravity (ko) ` @@ -89,6 +92,8 @@ OPT. * :doc:`imd ` * :doc:`indent ` * :doc:`ipi ` + * :doc:`lambda/apip ` + * :doc:`lambda_thermostat/apip ` * :doc:`langevin (k) ` * :doc:`langevin/drude ` * :doc:`langevin/eff ` @@ -162,6 +167,8 @@ OPT. * :doc:`phonon ` * :doc:`pimd/langevin ` * :doc:`pimd/nvt ` + * :doc:`pimd/langevin/bosonic ` + * :doc:`pimd/nvt/bosonic ` * :doc:`planeforce ` * :doc:`plumed ` * :doc:`poems ` @@ -184,6 +191,7 @@ OPT. * :doc:`qeq/fire ` * :doc:`qeq/point ` * :doc:`qeq/reaxff (ko) ` + * :doc:`qeq/rel/reaxff ` * :doc:`qeq/shielded ` * :doc:`qeq/slater ` * :doc:`qmmm ` @@ -213,6 +221,7 @@ OPT. * :doc:`rigid/small (o) ` * :doc:`rx (k) ` * :doc:`saed/vtk ` + * :doc:`set ` * :doc:`setforce (k) ` * :doc:`setforce/spin ` * :doc:`sgcmc ` diff --git a/doc/src/Commands_kspace.rst b/doc/src/Commands_kspace.rst index 0d9b34a2cc5..c37d9eee48e 100644 --- a/doc/src/Commands_kspace.rst +++ b/doc/src/Commands_kspace.rst @@ -31,3 +31,5 @@ OPT. * :doc:`pppm/dielectric ` * :doc:`pppm/electrode (i) ` * :doc:`scafacos ` + * :doc:`zero ` + diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 75a7bb83cb4..48acf3b4995 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -96,7 +96,9 @@ OPT. * :doc:`eam/cd ` * :doc:`eam/cd/old ` * :doc:`eam/fs (gikot) ` + * :doc:`eam/fs/apip ` * :doc:`eam/he ` + * :doc:`eam/apip ` * :doc:`edip (o) ` * :doc:`edip/multi ` * :doc:`edpd (g) ` @@ -115,13 +117,18 @@ OPT. * :doc:`gw/zbl ` * :doc:`harmonic/cut (o) ` * :doc:`hbond/dreiding/lj (o) ` + * :doc:`hbond/dreiding/lj/angleoffset (o) ` * :doc:`hbond/dreiding/morse (o) ` + * :doc:`hbond/dreiding/morse/angleoffset (o) ` * :doc:`hdnnp ` * :doc:`hippo (g) ` * :doc:`ilp/graphene/hbn (t) ` * :doc:`ilp/tmd (t) ` * :doc:`kolmogorov/crespi/full ` * :doc:`kolmogorov/crespi/z ` + * :doc:`lambda/input/apip ` + * :doc:`lambda/input/csp/apip ` + * :doc:`lambda/zone/apip ` * :doc:`lcbop ` * :doc:`lebedeva/z ` * :doc:`lennard/mdf ` @@ -177,6 +184,7 @@ OPT. * :doc:`lj/long/dipole/long ` * :doc:`lj/long/tip4p/long (o) ` * :doc:`lj/mdf ` + * :doc:`lj/pirani (o) ` * :doc:`lj/relres (o) ` * :doc:`lj/spica (gko) ` * :doc:`lj/spica/coul/long (gko) ` @@ -234,6 +242,9 @@ OPT. * :doc:`oxrna2/coaxstk ` * :doc:`pace (k) ` * :doc:`pace/extrapolation (k) ` + * :doc:`pace/apip ` + * :doc:`pace/fast/apip ` + * :doc:`pace/precise/apip ` * :doc:`pedone (o) ` * :doc:`pod (k) ` * :doc:`peri/eps ` diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index be775f4c19b..4cb55f3b87b 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -12,10 +12,21 @@ stop LAMMPS and print a suitable error message in most cases, when a style/command is used that has been removed or will replace the command with the direct alternative (if available) and print a warning. +GJF formulation in fix langevin +------------------------------- + +.. deprecated:: 12Jun2025 + +The *gjf* keyword in fix langevin is deprecated and will be removed +soon. The GJF functionality has been moved to its own fix style +:doc:`fix gjf ` and it is strongly recommended to use that +fix instead. + + LAMMPS shell ------------ -.. versionchanged:: 29Aug2024 +.. deprecated:: 29Aug2024 The LAMMPS shell has been removed from the LAMMPS distribution. Users are encouraged to use the :ref:`LAMMPS-GUI ` tool instead. @@ -23,7 +34,7 @@ are encouraged to use the :ref:`LAMMPS-GUI ` tool instead. i-PI tool --------- -.. versionchanged:: 27Jun2024 +.. deprecated:: 27Jun2024 The i-PI tool has been removed from the LAMMPS distribution. Instead, instructions to install i-PI from PyPI via pip are provided. @@ -87,7 +98,7 @@ Minimize style fire/old .. deprecated:: 8Feb2023 Minimize style *fire/old* has been removed. Its functionality can be -reproduced with *fire* with specific options. Please see the +reproduced with style *fire* with specific options. Please see the :doc:`min_modify command ` documentation for details. Pair style mesont/tpm, compute style mesont, atom style mesont @@ -170,6 +181,18 @@ performance characteristics on NVIDIA GPUs. Both, the KOKKOS and the :ref:`GPU package ` are maintained and allow running LAMMPS with GPU acceleration. +Compute atom/molecule +--------------------- + +.. deprecated:: 11 Dec2015 + +The atom/molecule command has been removed from LAMMPS since it was superseded +by the more general and extensible "chunk infrastructure". Here the system is +partitioned in one of many possible ways - including using molecule IDs - +through the :doc:`compute chunk/atom ` command and then +summing is done using :doc:`compute reduce/chunk ` Please +refer to the :doc:`chunk HOWTO ` section for an overview. + Fix ave/spatial and fix ave/spatial/sphere ------------------------------------------ diff --git a/doc/src/Developer.rst b/doc/src/Developer.rst index b0cfcc14fc2..d4afd6f2980 100644 --- a/doc/src/Developer.rst +++ b/doc/src/Developer.rst @@ -24,4 +24,5 @@ of time and requests from the LAMMPS user community. Classes Developer_platform Developer_utils + Developer_internal Developer_grid diff --git a/doc/src/Developer_code_design.rst b/doc/src/Developer_code_design.rst index 974266ec7f5..9213efa18fa 100644 --- a/doc/src/Developer_code_design.rst +++ b/doc/src/Developer_code_design.rst @@ -203,6 +203,7 @@ processed in the expected order before types are removed from dynamic dispatch. .. admonition:: Important Notes + :class: note In order to be able to detect incompatibilities at compile time and to avoid unexpected behavior, it is crucial that all member functions @@ -300,18 +301,24 @@ Formatting with the {fmt} library The LAMMPS source code includes a copy of the `{fmt} library `_, which is preferred over formatting with the -"printf()" family of functions. The primary reason is that it allows -a typesafe default format for any type of supported data. This is +"printf()" family of functions. The primary reason is that it allows a +typesafe default format for any type of supported data. This is particularly useful for formatting integers of a given size (32-bit or -64-bit) which may require different format strings depending on -compile time settings or compilers/operating systems. Furthermore, -{fmt} gives better performance, has more functionality, a familiar -formatting syntax that has similarities to ``format()`` in Python, and -provides a facility that can be used to integrate format strings and a -variable number of arguments into custom functions in a much simpler -way than the varargs mechanism of the C library. Finally, {fmt} has -been included into the C++20 language standard, so changes to adopt it -are future-proof. +64-bit) which may require different format strings depending on compile +time settings or compilers/operating systems. Furthermore, {fmt} gives +better performance, has more functionality, a familiar formatting syntax +that has similarities to ``format()`` in Python, and provides a facility +that can be used to integrate format strings and a variable number of +arguments into custom functions in a much simpler way than the varargs +mechanism of the C library. Finally, {fmt} has been included into the +C++20 language standard as ``std::format()``, so changes to adopt it are +future-proof, for as long as they are not using any extensions that are +not (yet) included into C++. + +The long-term plan is to switch to using ``std::format()`` instead of +``fmt::format()`` when the minimum C++ standard required for LAMMPS will +be set to C++20. See the :ref:`basic build instructions ` for +more details. Formatted strings are frequently created by calling the ``fmt::format()`` function, which will return a string as a @@ -319,11 +326,13 @@ Formatted strings are frequently created by calling the ``printf()``, the {fmt} library uses ``{}`` to embed format descriptors. In the simplest case, no additional characters are needed, as {fmt} will choose the default format based on the data type of the argument. -Otherwise, the ``fmt::print()`` function may be used instead of -``printf()`` or ``fprintf()``. In addition, several LAMMPS output -functions, that originally accepted a single string as argument have -been overloaded to accept a format string with optional arguments as -well (e.g., ``Error::all()``, ``Error::one()``, ``utils::logmesg()``). +Otherwise, the :cpp:func:`utils::print() ` +function may be used instead of ``printf()`` or ``fprintf()``. In +addition, several LAMMPS output functions, that originally accepted a +single string as argument have been overloaded to accept a format string +with optional arguments as well (e.g., ``Error::all()``, +``Error::one()``, :cpp:func:`utils::logmesg() +`). Summary of the {fmt} format syntax ================================== diff --git a/doc/src/Developer_flow.rst b/doc/src/Developer_flow.rst index 17d75879ca7..5efbfaa51df 100644 --- a/doc/src/Developer_flow.rst +++ b/doc/src/Developer_flow.rst @@ -209,7 +209,7 @@ nve, nvt, npt. At the end of the timestep, fixes that contain an ``end_of_step()`` method are invoked. These typically perform a diagnostic calculation, -e.g. the ave/time and ave/spatial fixes. The final operation of the +e.g. the ave/time and ave/chunk fixes. The final operation of the timestep is to perform any requested output, via the ``write()`` method of the Output class. There are 3 kinds of LAMMPS output: thermodynamic output to the screen and log file, snapshots of atom data to a dump diff --git a/doc/src/Developer_internal.rst b/doc/src/Developer_internal.rst new file mode 100644 index 00000000000..89dac47be58 --- /dev/null +++ b/doc/src/Developer_internal.rst @@ -0,0 +1,120 @@ +Internal Styles +--------------- + +LAMMPS has a number of styles that are not meant to be used in an input +file and thus are not documented in the :doc:`LAMMPS command +documentation `. The differentiation between user +commands and internal commands is through the case of the command name: +user commands and styles are all lower case, internal styles are all +upper case. Internal styles are not called from the input file, but +their classes are instantiated by other styles. Often they are +created by other styles to store internal data or to perform actions +regularly at specific steps of the simulation. + +The paragraphs below document some of those styles that have general +utility and may be used to avoid redundant implementation. + +DEPRECATED Styles +^^^^^^^^^^^^^^^^^ + +The styles called DEPRECATED (e.g. pair, bond, fix, compute, region, etc.) +have the purpose to inform users that a specific style has been removed +or renamed. This is achieved by creating an alias for the deprecated +style to the corresponding class. For example, the fix style DEPRECATED +is aliased to fix style ave/spatial and fix style ave/spatial/sphere with +the following code: + +.. code-block:: c++ + + FixStyle(DEPRECATED,FixDeprecated); + FixStyle(ave/spatial,FixDeprecated); + FixStyle(ave/spatial/sphere,FixDeprecated); + +The individual class will then determine based on the style name +what action to perform: + +- inform that the style has been removed and what style replaces it, if any, and then error out +- inform that the style has been renamed and then either execute the replacement or error out +- inform that the style is no longer required, and it is thus ignored and continue + +There is also a section in the user's guide for :doc:`removed commands +and packages ` with additional explanations. + +Internal fix styles +^^^^^^^^^^^^^^^^^^^ + +These provide an implementation of features that would otherwise have +been replicated across multiple styles. The used fix ID is generally +derived from the compute or fix ID creating the fix with some string +appended. When needed, the fix can be looked up with +``Modify::get_fix_by_id()``, which returns a pointer to the fix +instance. The data managed by the fix can be accessed just as for other +fixes that can be used in input files. + +fix DUMMY +""""""""" + +Most fix classes cannot be instantiated before the simulation box has +been created since they access data that is only available then. +However, in some cases it is required that a fix must be at or close to +the top of the list of all fixes. In those cases an instance of the +DUMMY fix style may be created by calling ``Modify::add_fix()`` and then +later replaced by the intended fix through calling ``Modify::replace_fix()``. + +fix STORE/ATOM +"""""""""""""" + +Fix STORE/ATOM can be used as persistent storage of per-atom data. + +**Syntax** + +.. code-block:: LAMMPS + + fix ID group-ID STORE/ATOM N1 N2 gflag rflag + +* ID, group-ID are documented in :doc:`fix ` command +* STORE/ATOM = style name of this fix command +* N1 = 1, N2 = 0 : data is per-atom vector = single value per atom +* N1 > 1, N2 = 0 : data is per-atom array = N1 values per atom +* N1 > 0, N2 > 0 : data is per-atom tensor = N1xN2 values per atom +* gflag = 1 communicate per-atom values with ghost atoms, 0 do not update ghost atom data +* rflag = 1 store per-atom value in restart file, 0 do not store data in restart + +Similar functionality is also available through using custom per-atom +properties with :doc:`fix property/atom `. The +choice between the two fixes should be based on whether the user should +be able to access this per-atom data: if yes, then fix property/atom is +preferred, otherwise fix STORE/ATOM. + +fix STORE/GLOBAL +"""""""""""""""" + +Fix STORE/GLOBAL can be used as persistent storage of global data with support for restarts + +**Syntax** + +.. code-block:: LAMMPS + + fix ID group-ID STORE/GLOBAL N1 N2 + +* ID, group-ID are documented in :doc:`fix ` command +* STORE/GLOBAL = style name of this fix command +* N1 >=1 : number of global items to store +* N2 = 1 : data is global vector of length N1 +* N2 > 1 : data is global N1xN2 array + +fix STORE/LOCAL +""""""""""""""" + +Fix STORE/LOCAL can be used as persistent storage for local data + +**Syntax** + +.. code-block:: LAMMPS + + fix ID group-ID STORE/LOCAL Nreset Nvalues + +* ID, group-ID are documented in :doc:`fix ` command +* STORE/LOCAL = style name of this fix command +* Nreset = frequency at which local data is available +* Nvalues = number of values per local item, that is the number of columns diff --git a/doc/src/Developer_notes.rst b/doc/src/Developer_notes.rst index 2d136055a4d..4c789abb3a6 100644 --- a/doc/src/Developer_notes.rst +++ b/doc/src/Developer_notes.rst @@ -7,7 +7,7 @@ typically document what a variable stores, what a small section of code does, or what a function does and its input/outputs. The topics on this page are intended to document code functionality at a higher level. -.. contents:: +.. contents:: Available notes ---- @@ -270,7 +270,10 @@ There are multiple "signatures" that can be called: - ``Error::all(FLERR, idx, "Error message")``: this is for argument parsing where "idx" is the index (starting at 0) of the argument for a LAMMPS command that is causing the failure (use -1 for the command - itself). The output may also include the last input line *before* and + itself). For index 0, you need to use the constant ``Error::ARGZERO`` + to work around the inability of some compilers to disambiguate between + a NULL pointer and an integer constant 0, even with an added type cast. + The output may also include the last input line *before* and *after*, if they differ due to substituting variables. A textual indicator is pointing to the specific word that failed. Using the constant ``Error::NOPOINTER`` in place of the *idx* argument will diff --git a/doc/src/Developer_plugins.rst b/doc/src/Developer_plugins.rst index 354350dde7f..a26a522a01a 100644 --- a/doc/src/Developer_plugins.rst +++ b/doc/src/Developer_plugins.rst @@ -68,24 +68,25 @@ Members of ``lammpsplugin_t`` * - author - String with the name and email of the author * - creator.v1 - - Pointer to factory function for pair, bond, angle, dihedral, improper, kspace, or command styles + - Pointer to factory function for pair, bond, angle, dihedral, improper, kspace, command, or minimize styles * - creator.v2 - - Pointer to factory function for compute, fix, or region styles + - Pointer to factory function for compute, fix, region, or run styles * - handle - Pointer to the open DSO file handle Only one of the two alternate creator entries can be used at a time and which of those is determined by the style of plugin. The "creator.v1" element is for factory functions of supported styles computing forces -(i.e. pair, bond, angle, dihedral, or improper styles) or command styles -and the function takes as single argument the pointer to the LAMMPS -instance. The factory function is cast to the ``lammpsplugin_factory1`` -type before assignment. The "creator.v2" element is for factory -functions creating an instance of a fix, compute, or region style and -takes three arguments: a pointer to the LAMMPS instance, an integer with -the length of the argument list and a ``char **`` pointer to the list of -arguments. The factory function pointer needs to be cast to the -``lammpsplugin_factory2`` type before assignment. +(i.e. pair, bond, angle, dihedral, or improper styles), command styles, +or minimize styles and the function takes as single argument the pointer +to the LAMMPS instance. The factory function is cast to the +``lammpsplugin_factory1`` type before assignment. The "creator.v2" +element is for factory functions creating an instance of a fix, compute, +region, or run style and takes three arguments: a pointer to the LAMMPS +instance, an integer with the length of the argument list and a ``char +**`` pointer to the list of arguments. The factory function pointer +needs to be cast to the ``lammpsplugin_factory2`` type before +assignment. Pair style example ^^^^^^^^^^^^^^^^^^ @@ -247,8 +248,8 @@ DSO handle. The registration function is called with a pointer to the address of this struct and the pointer of the LAMMPS class. The registration function will then add the factory function of the plugin style to the respective style map under the provided name. It will also make a copy of the struct -in a list of all loaded plugins and update the reference counter for loaded -plugins from this specific DSO file. +in a global list of all loaded plugins and update the reference counter for +loaded plugins from this specific DSO file. The pair style itself (i.e. the PairMorse2 class in this example) can be written just like any other pair style that is included in LAMMPS. For @@ -263,6 +264,21 @@ the plugin will override the existing code. This can be used to modify the behavior of existing styles or to debug new versions of them without having to re-compile or re-install all of LAMMPS. +.. versionchanged:: 12Jun2025 + +When using the :doc:`clear ` command, plugins are not unloaded +but restored to their respective style maps. This also applies when +multiple LAMMPS instances are created and deleted through the library +interface. The :doc:`plugin load ` load command may be issued +again, but for existing plugins they will be skipped. To replace +plugins they must be explicitly unloaded with :doc:`plugin unload +`. When multiple LAMMPS instances are created concurrently, any +loaded plugins will be added to the global list of plugins, but are not +immediately available to any LAMMPS instance that was created before +loading the plugin. To "import" such plugins, the :doc:`plugin restore +` may be used. Plugins are only removed when they are explicitly +unloaded or the LAMMPS interface is "finalized". + Compiling plugins ^^^^^^^^^^^^^^^^^ diff --git a/doc/src/Developer_updating.rst b/doc/src/Developer_updating.rst index 21980be3d84..d5700959870 100644 --- a/doc/src/Developer_updating.rst +++ b/doc/src/Developer_updating.rst @@ -29,6 +29,7 @@ Available topics in mostly chronological order are: - `Rename of fix STORE/PERATOM to fix STORE/ATOM and change of arguments`_ - `Use Output::get_dump_by_id() instead of Output::find_dump()`_ - `Refactored grid communication using Grid3d/Grid2d classes instead of GridComm`_ +- `FLERR as first argument to minimum image functions in Domain class`_ ---- @@ -610,3 +611,47 @@ KSpace solvers which use distributed FFT grids: - ``src/KSPACE/pppm.cpp`` This change is **required** or else the code will not compile. + +FLERR as first argument to minimum image functions in Domain class +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. versionchanged:: 12Jun2025 + +The ``Domain::minimum_image()`` and ``Domain::minimum_image_big()`` +functions were changed to take the ``FLERR`` macros as first argument. +This way the error message indicates *where* the function was called +instead of pointing to the implementation of the function. Example: + +Old: + +.. code-block:: c++ + + double delx1 = x[i1][0] - x[i2][0]; + double dely1 = x[i1][1] - x[i2][1]; + double delz1 = x[i1][2] - x[i2][2]; + domain->minimum_image(delx1, dely1, delz1); + double r1 = sqrt(delx1 * delx1 + dely1 * dely1 + delz1 * delz1); + + double delx2 = x[i3][0] - x[i2][0]; + double dely2 = x[i3][1] - x[i2][1]; + double delz2 = x[i3][2] - x[i2][2]; + domain->minimum_image_big(delx2, dely2, delz2); + double r2 = sqrt(delx2 * delx2 + dely2 * dely2 + delz2 * delz2); + +New: + +.. code-block:: c++ + + double delx1 = x[i1][0] - x[i2][0]; + double dely1 = x[i1][1] - x[i2][1]; + double delz1 = x[i1][2] - x[i2][2]; + domain->minimum_image(FLERR, delx1, dely1, delz1); + double r1 = sqrt(delx1 * delx1 + dely1 * dely1 + delz1 * delz1); + + double delx2 = x[i3][0] - x[i2][0]; + double dely2 = x[i3][1] - x[i2][1]; + double delz2 = x[i3][2] - x[i2][2]; + domain->minimum_image_big(FLERR, delx2, dely2, delz2); + double r2 = sqrt(delx2 * delx2 + dely2 * dely2 + delz2 * delz2); + +This change is **required** or else the code will not compile. diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst index 86a536f0cd4..866945fc881 100644 --- a/doc/src/Developer_utils.rst +++ b/doc/src/Developer_utils.rst @@ -238,6 +238,12 @@ Convenience functions .. doxygenfunction:: logmesg(LAMMPS *lmp, const std::string &mesg) :project: progguide +.. doxygenfunction:: print(FILE *fp, const std::string &format, Args&&... args) + :project: progguide + +.. doxygenfunction:: print(FILE *fp, const std::string &mesg) + :project: progguide + .. doxygenfunction:: errorurl :project: progguide diff --git a/doc/src/Developer_write_fix.rst b/doc/src/Developer_write_fix.rst index afa569b05d2..1b578823bd0 100644 --- a/doc/src/Developer_write_fix.rst +++ b/doc/src/Developer_write_fix.rst @@ -96,8 +96,8 @@ Here the we specify which methods of the fix should be called during MPI_Allreduce(localAvgVel, globalAvgVel, 4, MPI_DOUBLE, MPI_SUM, world); scale3(1.0 / globalAvgVel[3], globalAvgVel); if ((comm->me == 0) && screen) { - fmt::print(screen,"{}, {}, {}\n", - globalAvgVel[0], globalAvgVel[1], globalAvgVel[2]); + utils::print(screen, "{}, {}, {}\n", + globalAvgVel[0], globalAvgVel[1], globalAvgVel[2]); } } diff --git a/doc/src/Errors_details.rst b/doc/src/Errors_details.rst index 09f3d893db0..4b510f4902b 100644 --- a/doc/src/Errors_details.rst +++ b/doc/src/Errors_details.rst @@ -1,12 +1,250 @@ -Error and warning details -========================= +Errors and warnings details +=========================== -Many errors or warnings are self-explanatory and thus straightforward to -resolve. However, there are also cases, where there is no single cause -and explanation, where LAMMPS can only detect symptoms of an error but -not the exact cause, or where the explanation needs to be more detailed than -what can be fit into a message printed by the program. The following are -discussions of such cases. +Many errors and warnings that LAMMPS outputs are self-explanatory and +thus straightforward to resolve. However, there are also cases where +there is no single cause or simple explanation that can be provided in a +short message printed by LAMMPS. Therefore, more detailed discussions +of such scenarios are provided here; first on a more general level and +then for specific errors. In the latter cases, LAMMPS will output a +short message and then provide a URL that links to a specific section on +this page. + +------- + +.. contents:: Individual paragraphs + +------ + +General troubleshooting advice +------------------------------ + +Below are suggestions that can help to understand the causes of problems +with simulations leading to errors or unexpected results. + +.. _hint01: + +Create a small test system +^^^^^^^^^^^^^^^^^^^^^^^^^^ + +Debugging problems often requires running a simulation many times with +small modifications, thus it can be a huge time saver to first assemble +a small test system input that has the same issue, but will take much +time until it triggers the error condition. Also, it will be easier to +see what happens. + +.. _hint02: + +Visualize your trajectory +^^^^^^^^^^^^^^^^^^^^^^^^^ + +To better understand what is causing problems, it is often very useful +to visualize the system close to the point of failure. It may be +necessary to have LAMMPS output trajectory frames rather frequently. To +avoid gigantic files, you can use :doc:`dump_modify delay ` +to delay output until the critical section is reached, and you can use a +smaller test system (see above). + +.. _hint03: + +Parallel versus serial +^^^^^^^^^^^^^^^^^^^^^^ + +Issues where something is "lost" or "missing" often exhibit that issue +only when running in parallel. That doesn't mean there is no problem, +only the symptoms are not triggering an error quickly. Correspondingly, +errors may be triggered faster with more processors and thus smaller +sub-domains. + +.. _hint04: + +Segmentation Fault +^^^^^^^^^^^^^^^^^^ + +A segmentation fault is an error reported by the **operating system** +and not LAMMPS itself. It happens when a process tries to access a +memory address that is not available. This can have **many** reasons: +memory has not been allocated, a memory buffer is not large enough, a +memory address is computed from an incorrect index, a memory buffer is +used after it has been freed, some general memory corruption. When +investigating a segmentation fault (aka segfault), it is important to +determine which process is causing it; it may not always be LAMMPS. For +example, some MPI library implementations report a segmentation fault +from their "mpirun" or "mpiexec" command when the application has been +terminated unexpectedly. + +While a segmentation fault is likely an indication of a bug in LAMMPS, +it need not always be; it can also be the consequence of too aggressive +simulation settings. For time critical code paths, LAMMPS will assume +the user has chosen the settings carefully and will not make any checks +to avoid to avoid performance penalties. + +A crucial step in resolving a segmentation fault is to identify the +exact location in the code where it happens. Please see `Errors_debug` +for a couple of examples showing how to do this on a Linux machine. +With this information -- a simple way to reproduce the segmentation +fault and the exact :doc:`LAMMPS version ` and platform +you are running on -- you can contact the LAMMPS developers or post in +the LAMMPS forum to get assistance. + +.. _hint05: + +Fast moving atoms +^^^^^^^^^^^^^^^^^ + +Fast moving atoms may be "lost" or "missing" when their velocity becomes +so large that they can cross a sub-domain within one timestep. This +often happens when atoms are too close, but atoms may also "move" too +fast from sub-domain to sub-domain if the box changes rapidly. +E.g. when setting a large an initial box with :doc:`shrink-wrap boundary +conditions ` that collapses on the first step (in this case +the solution is often using 'm' instead of 's' as a boundary condition). + +To reduce the impact of "close contacts", one can remove those atoms or +molecules with something like :doc:`delete_atoms overlap 0.1 all all +`. With periodic boundaries, a close contact pair of +atoms may be on opposite sides of the simulation box. Another option +would be to first run a minimization (aka quench) before starting +the MD. Reducing the time step can also help. Many times, one just +needs to "ease" the system into a balanced state and can then switch to +more aggressive settings. + +The speed of atoms during an MD run depends on the steepness of the +potential function and their mass. Since the positions and velocities +of atoms are computed with finite timesteps, the timestep needs to be +small enough for stable numeric integration of the trajectory. If the +timestep is too large during initialization (or other instances of +extreme dynamics), using :doc:`fix nve/limit ` or +:doc:`fix dt/reset ` temporarily can help to avoid too +large updates or adapt the timestep according to the displacements. + +.. _hint06: + +Ignoring lost atoms +^^^^^^^^^^^^^^^^^^^ + +It is tempting to use the :doc:`thermo_modify lost ignore +` to avoid LAMMPS aborting with an error on lost atoms. +This setting should, however, *only* be used when atoms *should* leave +the system. In general, ignoring a problem does not solve it. + +.. _hint07: + +Pressure, forces, positions becoming NaN or Inf +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +Some potentials can overflow or have a division by zero with close +contacts or bad geometries (for the given force styles in use) leading +to forces that can no longer be represented as numbers. Those will show +as "NaN" or "Inf". On most machines, the program will continue, but +there is no way to recover from it and those NaN or Inf values will +propagate. So-called :doc:`"soft-core" potentials ` or +the :doc:`"soft" repulsive-only pair style ` are less prone +for this behavior (depending on the settings in use) and can be used at +the beginning of a simulation. Also, single precision numbers can +overflow much faster, so for the GPU or INTEL package it may be +beneficial to run with double precision initially before switching to +mixed or single precision for faster execution when the system has +relaxed. + +.. _hint08: + +Communication cutoff +^^^^^^^^^^^^^^^^^^^^ + +The communication cutoff determines the "overlap" between sub-domains +and atoms in these regions are referred to in LAMMPS as "ghost atoms". +This region has to be large enough to contain all atoms of a bond, +angle, dihedral, or improper with just one atom in the actual +sub-domain. Typically, this cutoff is set to the largest cutoff from +the :doc:`pair style(s) ` plus the :doc:`neighbor list skin +distance ` and will typically be sufficient for all bonded +interactions. But if the pair style cutoff is small (e.g. with a +repulsive-only Lennard-Jones potential) this may not be enough. It is +even worse if there is no pair style defined (or the pair style is set +to "none"), since then there will be no ghost atoms created at all. + +The communication cutoff can be set or adjusted with :doc:`comm_modify +cutoff \ `, but setting this too large will waste +CPU time and memory. LAMMPS will print warnings in these cases. For +bonds it uses some heuristic based on the equilibrium bond length, but +that still may not be sufficient for cases where the force constants are +small and thus bonds may be stretched very far. + +.. _hint09: + +Neighbor list settings +^^^^^^^^^^^^^^^^^^^^^^ + +Every time LAMMPS rebuilds the neighbor lists, LAMMPS will also check +for "lost" or "missing" atoms. Thus it can help to use very +conservative :doc:`neighbor list settings ` and then +examine the neighbor list statistics if the neighbor list rebuild can be +safely delayed. Rebuilding the neighbor list less frequently +(i.e. through increasing the *delay* or *every*) setting has diminishing +returns and increasing risks. + +.. _hint10: + +Units +^^^^^ + +A frequent cause for a variety of problems is due to using the wrong +:doc:`units ` settings for a particular potentials, especially +when reading them from a potential file. Most of the (example) +potentials bundled with LAMMPS have a "UNITS:" tag that allows LAMMPS to +check of the units are consistent with what is intended, but potential +files from publications or potential parameter databases may lack this +metadata information and thus will not error out or warn when using the +wrong setting. Most potential files usually use "metal" units, but some +are parameterized for other settings, most notably :doc:`ReaxFF +potentials ` that use "real" units. + +Also, individual parameters for :doc:`pair_coeff ` commands +taken from publications or other MD software may need to be converted +and sometimes in unexpected ways. Thus some careful checking is +recommended. + +.. _hint11: + +No error message printed +^^^^^^^^^^^^^^^^^^^^^^^^ + +In some cases -- especially when running in parallel with MPI -- LAMMPS +may stop without displaying an error. But the fact that nothing was +displayed does not mean there was not an error message. Instead it is +highly likely that the message was written to a buffer and LAMMPS was +aborted before the buffer was output. Usually, output buffers are +output for every line of output, but sometimes this is delayed until +4096 or 8192 bytes of output have been accumulated. This buffering for +screen and logfile output can be disabled by using the :ref:`-nb +or -nonbuf ` command-line flag. This is most often needed when +debugging crashing multi-replica calculations. + +.. _hint12: + +Errors before or after the simulation box is created +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +As critical step in a LAMMPS input is when the simulation box is +defined, either with a :doc:`create_box command `, a +:doc:`read_data command `, or a :doc:`read_restart command +`. After this step, certain settings are locked in (e.g. +units, or number of atom, bond, angle, dihedral, improper types) and +cannot be changed after that. Consequently, commands that change such +settings (e.g. :doc:`units `) are only allowed before the box is +defined. Very few commands can be used before and after, like +:doc:`pair_style ` (but not :doc:`pair_coeff `). +Most LAMMPS commands must be used after the simulation box is created. + +Consequently, LAMMPS will stop with an error, if a command is used in +the wrong place. This is not always obvious. So index or string style +:doc:`variables ` can be expanded anywhere in the input, but +equal style (or similar) variables can only be expanded before the box +is defined if they do not reference anything that cannot be defined +before the box (e.g. a compute or fix reference or a thermo keyword). + +------ .. _err0001: @@ -23,19 +261,20 @@ The header section informs LAMMPS how many entries or lines are expected in the various sections (like Atoms, Masses, Pair Coeffs, *etc.*\ ) of the data file. If there is a mismatch, LAMMPS will either keep reading beyond the end of a section or stop reading before the section has -ended. In that case the next line will not contain a recognized keyword. +ended. In that case the next line will not contain a recognized +keyword. -Such a mismatch can also happen when the first line of the data -is *not* a comment as required by the format, but a line with a valid -header keyword. That would result in LAMMPS expecting, for instance, -0 atoms because the "atoms" header line is the first line and thus -treated as a comment. +Such a mismatch can also happen when the first line of the data is *not* +a comment as required by the format, but a line with a valid header +keyword. That would result in LAMMPS expecting, for instance, 0 atoms +because the "atoms" header line is the first line and thus treated as a +comment. Another possibility to trigger this error is to have a keyword in the data file that corresponds to a fix (e.g. :doc:`fix cmap `) but the :doc:`read_data ` command is missing the (optional) -arguments that identify the fix and the header keyword and section -keyword or those arguments are inconsistent with the keywords in the +arguments that identify the fix and its header and section keywords. +Alternatively, those arguments are inconsistent with the keywords in the data file. .. _err0002: @@ -45,35 +284,761 @@ Incorrect format in ... section of data file This error happens when LAMMPS reads the contents of a section of a :doc:`data file ` and the number of parameters in the line -differs from what is expected. This most commonly happens, when the -atom style is different from what is expected for a specific data file -since changing the atom style usually changes the format of the line. +differs from what is expected. This most commonly happens when the atom +style is different from what is expected for a specific data file since +changing the atom style usually changes the format of the line. -This error can also happen when the number of entries indicated in the +This error can also occur when the number of entries indicated in the header of a data file (e.g. the number of atoms) is larger than the number of lines provided (e.g. in the corresponding Atoms section) -and then LAMMPS will continue reading into the next section and that -would have a completely different format. +causing LAMMPS to continue reading into the next section which has a +completely different format. .. _err0003: Illegal variable command: expected X arguments but found Y ---------------------------------------------------------- -This error indicates that there are the wrong number of arguments for a -specific variable command, but a common reason for that is a variable -expression that has whitespace but is not enclosed in single or double -quotes. +This error indicates that a variable command has the wrong number of +arguments. A common reason for this is that the variable expression has +whitespace, but is not enclosed in single or double quotes. To explain, the LAMMPS input parser reads and processes lines. The resulting line is broken down into "words". Those are usually -individual commands, labels, names, values separated by whitespace (a -space or tab character). For "words" that may contain whitespace, they -have to be enclosed in single (') or double (") quotes. The parser will -then remove the outermost pair of quotes and then pass that string as +individual commands, labels, names, and values separated by whitespace +(a space or tab character). For "words" that may contain whitespace, +they have to be enclosed in single (') or double (") quotes. The parser +will then remove the outermost pair of quotes and pass that string as "word" to the variable command. -Thus missing quotes or accidental extra whitespace will lead to the -error shown in the header because the unquoted whitespace will result -in the text being broken into more "words", i.e. the variable expression -being split. +Thus missing quotes or accidental extra whitespace will trigger this +error because the unquoted whitespace will result in the text being +broken into more "words", i.e. the variable expression being split. + +.. _err0004: + +Out of range atoms - cannot compute ... +--------------------------------------- + +The PPPM (and also PPPMDisp and MSM) methods need to assemble a grid of +electron density data derived from the (partial) charges assigned to the +atoms. These charges are smeared out across multiple grid points (see +:doc:`kspace_modify order `). When running in parallel +with MPI, LAMMPS uses a :doc:`domain decomposition scheme +` where each processor manages a subset of atoms and +thus also a grid representing the density. The processor's grid covers +the actual volume of the sub-domain and some extra space corresponding +to the :doc:`neighbor list skin `. These are then +:doc:`combined and redistributed ` for parallel +processing of the long-range component of the Coulomb interaction. + +The ``Out of range atoms`` error can happen when atoms move too fast, +the neighbor list skin is too small, or the neighbor lists are not +updated frequently enough. The smeared charges cannot then be fully +assigned to the density grid for all atoms. LAMMPS checks for this +condition and stops with an error. Most of the time, this is an +indication of a system with very high forces, often at the beginning of +a simulation or when boundary conditions are changed. The error becomes +more likely with more MPI processes. + +There are multiple options to explore for avoiding the error. The best +choice depends strongly on the individual system, and often a +combination of changes is required. For example, more conservative MD +parameter settings can be used (larger neighbor skin, shorter time step, +more frequent neighbor list updates). Sometimes, it helps to revisit +the system generation and avoid close contacts when building it. +Otherwise one can use the :doc:`delete_atoms overlap` +command to delete those close contact atoms or run a minimization before +the MD. It can also help to temporarily use a cutoff-Coulomb pair style +and no kspace style until the system has somewhat equilibrated and then +switch to the long-range solver. + +.. _err0005: + +Bond (or angle, dihedral, improper, cmap, or shake) atoms missing +----------------------------------------------------------------- + +The second atom needed to compute a particular bond (or the third or +fourth atom for angle, dihedral, or improper) is missing on the +indicated timestep and processor. Typically, this is because the two +bonded atoms have become too far apart relative to the communication +cutoff distance for ghost atoms. By default, the communication cutoff +is set by the pair cutoff. However, to accommodate larger distances +between topologically connected atoms, it can be manually adjusted using +:doc:`comm_modify ` at the cost of increased communication +and more ghost atoms. However, missing bond atoms may also indicate +that there are unstable dynamics which caused the atoms to blow apart. +In this scenario, increasing the communication distance will not solve +the underlying issue. Rather, see :ref:`Fast moving atoms ` and +:ref:`Neighbor list settings ` in the general troubleshooting +section above for ideas to fix unstable dynamics. + +If atoms are intended to be lost during a simulation (e.g. due to open +boundary conditions or :doc:`fix evaporate `) such that +two bonded atoms may be lost at different times from each other, this +error can be converted to a warning or turned off using the *lost/bond* +keyword in the :doc:`thermo_modify ` command. + +.. _err0006: + +Non-numeric atom coords or pressure or box dimensions - simulation unstable +--------------------------------------------------------------------------- + +This error usually occurs due to overly aggressive simulation settings +or issues with the system geometry or the potential. See +:ref:`Pressure, forces, positions becoming NaN or Inf ` above in +the general troubleshooting section. This error is more likely to +happen during equilibration, so it can help to do a minimization before +or even add a second or third minimization after running a few +equilibration MD steps. It also is more likely when directly using a +Nose-Hoover (or other) barostat, and thus it may be advisable to run +with only a thermostat for a bit until the potential energy has +stabilized. + +.. _err007: + +Fix used in ... not computed at compatible time +----------------------------------------------- + +Many fix styles are invoked only every *nevery* timesteps, which means +their data is only valid on those steps. When data from a fix is used +as input for a compute, a dump, another fix, or thermo output, it must +read that data at timesteps when the fix in question was invoked, i.e. +on timesteps that are multiples of its *nevery* setting. If this is not +the case, LAMMPS will stop with an error. To remedy this, it may be +required to change the output frequency or the *nevery* setting of the +fix. + +.. _err0008: + +Lost atoms ... +-------------- + +A simulation stopping with an error due to lost atoms can have multiple +causes. By default, LAMMPS checks for whether the total number of atoms +is consistent with the sum of atoms "owned" by MPI processors every time +that thermodynamic output is written. In the majority of cases, lost +atoms are unexpected and a result of extremely high velocities causing +instabilities in the system. Such velocities can result from a variety +of issues. For ideas on how to track down issues with unexpected lost +atoms, see :ref:`Fast moving atoms ` and :ref:`Neighbor list +settings ` in the general troubleshooting section above. In +specific situations however, losing atoms is expected material behavior +(e.g. with sputtering and surface evaporation simulations), and an +unwanted crash can be avoided by changing the :doc:`thermo_modify lost +` keyword from the default 'error' to 'warn' or 'ignore' +(though heed the advice in :ref:`Ignoring lost atoms ` above!). + +.. _err0009: + +Too many neighbor bins +---------------------- + +The simulation box is or has become too large relative to the size of a +neighbor bin (which in turn depends on the largest pair-wise cutoff by +default) such that LAMMPS is unable to store the needed number of bins. +This typically implies the simulation box has expanded too far. That +can occur when some atoms move rapidly apart with shrink-wrap boundaries +or when a fix (like fix deform or a barostat) excessively grows the +simulation box. This can also happen if the largest pair-wise cutoff is +small. In this case, the error can be avoided by using the +:doc:`neigh_modify command ` to set the bin width to a +suitably large value. + +.. _err0010: + +Unrecognized ... style ... is part of ... package which is not enabled in this LAMMPS binary +-------------------------------------------------------------------------------------------- + +The LAMMPS executable (binary) being used was not compiled with a +package containing the specified style. This indicates that the +executable needs to be re-built after enabling the correct package in +the relevant Makefile or CMake build directory. See +:doc:`Section 3. Build LAMMPS ` for more details. One can check +if the expected package and pair style is present in the executable by +running it with the ``-help`` (or ``-h``) flag on the command line. One +common oversight, especially for beginner LAMMPS users, is enabling the +package but forgetting to run commands to rebuild (e.g., to run the +final ``make`` or ``cmake`` command). + +If this error occurs with an executable that the user does not control +(e.g., through a module on HPC clusters), the user will need to get in +contact with the relevant person or people who can update the +executable. + +.. _err011: + +Energy or stress was not tallied by pair style +---------------------------------------------- + +This warning can be printed by computes from the :ref:`TALLY package +`. Those use a callback mechanism that only work for regular +pair-wise additive pair styles like :doc:`Lennard-Jones `, +:doc:`Morse `, :doc:`Born-Meyer-Huggins `, and +similar. Such required callbacks have not been implemented for +many-body potentials so one would have to implement them to add +compatibility with these computes (which may be difficult to do in a +generic fashion). Whether this warning indicates that contributions to +the computed properties are missing depends on the groups used. At any +rate, careful testing of the results is advised when this warning +appears. + +.. _err0012: + +fmt::format_error +----------------- + +LAMMPS uses the `{fmt} library `_ for advanced string +formatting tasks. This is similar to the ``printf()`` family of +functions from the standard C library, but more flexible. If there is a +bug in the LAMMPS code and the format string does not match the list of +arguments or has some other error, this error message will be shown. +You should contact the LAMMPS developers and report the bug as a `GitHub +Bug Report Issue `_ along with +sufficient information to easily reproduce it. + + +.. _err0013: + +Substitution for illegal variable +--------------------------------- + +A variable in an input script or a variable expression was not found in +the list of valid variables. The most common reason for this is a typo +somewhere in the input file such that the expression uses an invalid +variable name. The second most common reason is omitting the curly +braces for a direct variable with a name that is not a single letter. +For example: + +.. code-block:: LAMMPS + + variable cutoff index 10.0 + pair_style lj/cut ${cutoff} # this is correct + pair_style lj/cut $cutoff # this is incorrect, LAMMPS looks for 'c' instead of 'cutoff' + variable c index 5.0 # if $c is defined, LAMMPS subsitutes only '$c' and reads: 5utoff + +Another potential source of this error may be invalid command line +variables (-var or -v argument) used when launching LAMMPS from an +interactive shell or shell scripts. An uncommon source for this error +is using the :doc:`next command ` to advance through a list of +values provided by an index style variable. If there is no remaining +element in the list, LAMMPS will delete the variable and any following +expansion or reference attempt will trigger the error. + +Users with harder-to-track variable errors might also find reading the +:doc:`Parsing rules for input scripts ` helpful. + +.. _err0014: + +Bond atom missing in image check or box size check +-------------------------------------------------- + +This can be either an error or a warning depending on your +:doc:`thermo_modify settings `. It is flagged in a part +of the LAMMPS code where it updates the domain decomposition and before +it builds the neighbor lists. It checks that both atoms of a bond are +within the communication cutoff of a subdomain. It is usually caused by +atoms moving too fast (see the :ref:`paragraph on fast moving atoms +`), or by the :doc:`communication cutoff being too small +`, or by waiting too long between :doc:`sub-domain and +neighbor list updates `. + +.. _err0015: + +Cannot use neighbor bins - box size \<\< cutoff +----------------------------------------------- + +LAMMPS is unable to build neighbor bins since the size of the box is +much smaller than an interaction cutoff in at least one of its +dimensions. Typically, this error is triggered when the simulation box +has one very thin dimension. If a cubic neighbor bin had to fit exactly +within the thin dimension, then an inordinate amount of bins would be +created to fill space. This error can be avoided using the generally +slower :doc:`nsq neighbor style ` or by increasing the size of +the smallest box lengths. + +.. _err0016: + +Did not assign all atoms correctly +---------------------------------- + +This error happens most commonly when :doc:`reading a data file +` under :doc:`non-periodic boundary conditions`. +Only atoms with positions **inside** the simulation box will be read and +thus any atoms outside the box will be skipped and the total atom count +will not match, which triggers the error. This does not happen with +periodic boundary conditions where atoms outside the principal box will +be "wrapped" into the principal box and their image flags set +accordingly. + +Similar errors can happen with the :doc:`replicate command` +or the :doc:`read_restart command`. In these cases the +cause may be a problematic geometry, an insufficient communication +cutoff, or a bug in the LAMMPS source code. In these cases it is +advisable to set up :ref:`small test case ` for testing and +debugging. This will be required in case you need to get help from a +LAMMPS developer. + +.. _err0017: + +Domain too large for neighbor bins +---------------------------------- + +The domain has become extremely large so that neighbor bins cannot be +used. Too many neighbor bins would need to be created to fill space. +Most likely, one or more atoms have been blown a great distance out of +the simulation box or a fix (like fix deform or a barostat) has +excessively grown the simulation box. + +.. _err0018: + +Step X: (h)bondchk failed +------------------------- + +This error is a consequence of the heuristic memory allocations for +buffers of the regular ReaxFF version. In ReaxFF simulations, the lists +of bonds and hydrogen bonds can change due to chemical reactions. The +default approach, however, assumes that these changes are not very +large, so it allocates buffers for the current system setup plus a +safety margin. This can be adjusted with the :doc:`safezone, mincap, +and minhbonds settings of the pair style `, but only to +some extent. When equilibrating a new system, or simulating a sparse +system in parallel, this can be difficult to control and become +wasteful. A simple workaround is often to break a simulation down in +multiple chunks. A better approach, however, is to compile and use the +KOKKOS package version of ReaxFF (you do not need a GPU for that, but +can also compile it in serial or OpenMP mode), which uses a more robust +memory allocation approach. + +.. _err0019: + +Numeric index X is out of bounds +-------------------------------- + +This error most commonly happens when setting force field coefficients +with either the :doc:`pair_coeff `, the :doc:`bond_coeff +`, the :doc:`angle_coeff `, the +:doc:`dihedral_coeff `, or the :doc:`improper_coeff +` command. These commands accept type labels, explicit +numbers, and wildcards for ranges of numbers. If the numeric value of +any of these is outside the valid range (defined by the number of +corresponding types), LAMMPS will stop with this error. A few other +commands and styles also allow ranges of numbers and check using the +same method and thus print the same kind of error. + +The cause is almost always a typo in the input or a logic error when +defining the values or ranges. So one needs to carefully review the +input. Along with the error, LAMMPS will print the valid range as a +hint. + +.. _err0020: + +Compute, fix, or variable vector or array is accessed out-of-range +------------------------------------------------------------------ + +When accessing an individual element of a global vector or array or a +per-atom vector or array provided by a compute or fix or atom-style or +vector-style variable or data from a specific atom, an index in square +brackets ("[ ]") (or two indices) must be provided to determine which +element to access and it must be in a valid range or else LAMMPS would +access invalid data or crash with a segmentation fault. In the two most +common cases, where this data is accessed, :doc:`variable expressions +` and :doc:`thermodynamic output `, LAMMPS will +check for valid indices and stop with an error otherwise. + +While LAMMPS is written in C++ (which uses 0 based indexing) these +indices start at 1 (i.e. similar to Fortran). Any index smaller than 1 +or larger than the maximum allowed value should trigger this error. +Since this kind of error frequently happens with rather complex +expressions, it is recommended to test these with small test systems, +where the values can be tracked with output files for all relevant +properties at every step. + +.. _err0021: + +Incorrect args for pair coefficients (also bond/angle/dihedral/improper coefficients) +------------------------------------------------------------------------------------- + +The parameters in the :doc:`pair_coeff ` command for a +specified :doc:`pair_style ` have a missing or erroneous +argument. The same applies when seeing this error for :doc:`bond_coeff +`, :doc:`angle_coeff `, :doc:`dihedral_coeff +`, or :doc:`improper_coeff ` and their +respective style commands when using the MOLECULE or EXTRA-MOLECULE +packages. The cases below describe some ways to approach pair +coefficient errors, but the same strategies apply to bonded systems as +well. + +Outside of normal typos, this error can have several sources. In all +cases, the first step is to compare the command arguments to the +expected format found in the corresponding :doc:`pair_style +` page. This can reveal cases where, for example, a pair +style was changed, but the pair coefficients were not updated. This can +happen especially with pair style variants such as :doc:`pair_style eam +` vs. :doc:`pair_style eam/alloy ` that look very +similar but accept different parameters (the latter 'eam/alloy' variant +takes element type names while 'eam' does not). + +Another common source of coefficient errors is when using multiple pair +styles with commands such as :doc:`pair_style hybrid `. +Using hybrid pair styles requires adding an extra "label" argument in +the coefficient commands that designates which pair style the command +line refers to. Moreover, if the same pair style is used multiple +times, this label must be followed by an additional numeric argument. +Also, different pair styles may require different arguments. + +This error message might also require a close look at other LAMMPS input +files that are read in by the input script, such as data files or +restart files. + +.. _err0022: + +Energy was not tallied on needed timestep (also virial, per-atom energy, per-atom virial) +----------------------------------------------------------------------------------------- + +This error is generated when LAMMPS attempts to access an out-of-date or +non-existent energy, pressure, or virial. For efficiency reasons, +LAMMPS does *not* calculate these quantities when the forces are +calculated on every timestep or iteration. Global quantities are only +calculated when they are needed for :doc:`thermo ` output +(at the beginning, end, and at regular intervals specified by the +:doc:`thermo ` command). Similarly, per-atom quantities are +only calculated if they are needed to write per-atom energy or virial to +a dump file. This system works fine for simple input scripts. However, +the many user-specified `variable`, `fix`, and `compute` commands that +LAMMPS provides make it difficult to anticipate when a quantity will be +requested. In some use cases, LAMMPS will figure out that a quantity is +needed and arrange for it to be calculated on that timestep e.g. if it +is requested by :doc:`fix ave/time ` or similar commands. +If that fails, it can be detected by a mismatch between the current +timestep and when a quantity was last calculated, in which case an error +message of this type is generated. + +The most common cause of this type of error is requesting a quantity +before the start of the simulation. + +.. code-block:: LAMMPS + + # run 0 post no # this will fix the error + variable e equal pe # requesting energy compute + print "Potential energy = $e" # this will generate the error + run 1000 # start of simulation + +This situation can be avoided by adding in a "run 0" command, as +explained in more detail in the "Variable Accuracy" section of the +:doc:`variable ` doc page. + +Another cause is requesting a quantity on a timestep that is not a +thermo or dump output timestep. This can often be remedied by +increasing the frequency of thermo or dump output. + +.. _err0023: + +Molecule auto special bond generation overflow +---------------------------------------------- + +In order to correctly apply the :doc:`special_bonds ` +settings (also known as "exclusions"), LAMMPS needs to maintain for each +atom a list of atoms that are connected to this atom, either directly +with a bond or indirectly through bonding with an intermediate atom(s). +The purpose is to either remove or tag those pairs of atoms in the +neighbor list. This information is stored with individual atoms and +thus the maximum number of such "special" neighbors is set when the +simulation box is created. When reading (relative) geometry and +topology of a 'molecule' from a :doc:`molecule file `, LAMMPS +will build the list of such "special" neighbors for the molecule atom +(if not given in the molecule file explicitly). The error is triggered +when the resulting list is too long for the space reserved when creating +the simulation box. The solution is to increase the corresponding +setting. Overestimating this value will only consume more memory, and +is thus a safe choice. + +.. _err0024: + +Molecule topology/atom exceeds system topology/atom +--------------------------------------------------- + +LAMMPS uses :doc:`domain decomposition ` to +distribute data (i.e. atoms) across the MPI processes in parallel runs. +This includes topology data about bonds, angles, dihedrals, impropers +and :doc:`"special" neighbors `. This information is +stored with either one or all atoms involved in such a topology entry +(which of the two option applies depends on the :doc:`newton ` +setting for bonds). When reading a data file, LAMMPS analyzes the +requirements for this file and then the values are "locked in" and +cannot be extended. + +So loading a molecule file that requires more of the topology per atom +storage or adding a data file with such needs will lead to an error. To +avoid the error, one or more of the `extra/XXX/per/atom` keywords are +required to extend the corresponding storage. It is no problem to +choose those numbers generously and have more storage reserved than +actually needed, but having these numbers set too small will lead to an +error. + +.. _err0025: + +Molecule topology type exceeds system topology type +--------------------------------------------------- + +The total number of atom, bond, angle, dihedral, and improper types is +"locked in" when LAMMPS creates the simulation box. This can happen +through either the :doc:`create_box `, the :doc:`read_data +`, or the :doc:`read_restart ` command. After +this it is not possible to refer to an additional type. So loading a +molecule file that uses additional types or adding a data file that +would require additional types will lead to an error. To avoid the +error, one or more of the `extra/XXX/types` keywords are required to +extend the maximum number of the individual types. + +.. _err0026: + +Molecule attributes do not match system attributes +-------------------------------------------------- + +Choosing an :doc:`atom_style ` in LAMMPS determines which +per-atom properties are available. In a :doc:`molecule file +`, however, it is possible to add sections (for example Masses +or Charges) that are not supported by the atom style. Masses for +example, are usually not a per-atom property, but defined through the +atom type. Thus it would not be required to have a Masses section and +the included data would be ignored. LAMMPS prints this warning to +inform about this case. + +.. _err0027: + +Inconsistent image flags +------------------------ + +This warning happens when the distance between the *unwrapped* x-, y-, +or z-components of the coordinates of a bond is larger than half the box +with periodic boundaries or larger than the box with non-periodic +boundaries. It means that the positions and image flags have become +inconsistent. LAMMPS will still compute bonded interactions based on +the closest periodic images of the atoms and thus in most cases the +results will be correct. However they can cause problems when such +atoms are used with the fix rigid or replicate commands. Thus, it is +good practice to update the system so that the message does not appear. +It will help with future manipulations of the system. + +There is one case where this warning *must* appear: when you have a +chain of connected bonds that pass through the entire box and connect +back to the first atom in the chain through periodic boundaries, +i.e. some kind of "infinite polymer". In that case, the bond image +flags *must* be inconsistent for the one bond that reaches back to the +beginning of the chain. + + +.. _err0028: + +No fixes with time integration, atoms won't move +------------------------------------------------ + +This warning will be issued if LAMMPS encounters a :doc:`run ` +command that does not have a preceding :doc:`fix ` command that +updates atom/object positions and velocities per step. In other words, +there are no fixes detected that perform velocity-Verlet time +integration, such as :doc:`fix nve `. Note that this alert +does not mean that there are no active fixes. LAMMPS has a very wide +variety of fixes, many of which do not move objects but also operate +through steps, such as printing outputs (e.g. :doc:`fix print +`), performing calculations (e.g. :doc:`fix ave/time +`), or changing other system parameters (e.g. :doc:`fix +dt/reset `). It is up to the user to determine whether +the lack of a time-integrating fix is intentional or not. + + +.. _err0029: + +System is not charge neutral, net charge = ... +---------------------------------------------- + +the sum of charges in the system is not zero. When a system is not +charge-neutral, methods that evolve/manipulate per-atom charges, +evaluate Coulomb interactions, evaluate Coulomb forces, or +evaluate/manipulate other properties relying on per-atom charges may +raise this warning. A non-zero net charge most commonly arises after +setting per-atom charges :doc:`set ` such that the sum is non-zero +or by reading in a system through :doc:`read_data ` where the +per-atom charges do not sum to zero. However, a loss of charge +neutrality may occur in other less common ways, like when charge +equilibration methods (e.g., :doc:`fix qeq `) fail. + +A similar warning/error may be raised when using certain charge +equilibration methods: :doc:`fix qeq `, :doc:`fix qeq/comb +`, :doc:`fix qeq/reaxff `, and :doc:`fix +qtpie/reaxff `. In such cases, this warning/error +will be raised for the fix :doc:`group ` when the group has a +non-zero net charge. + +When the system is expected to be charge-neutral, this warning often +arises due to an error in the lammps input (e.g., an incorrect :doc:`set +` command, error in the data file read by :doc:`read_data +`, incorrectly grouping atoms with charge, etc.). If the +system is NOT expected to be charge-neutral, the user should make sure +that the method(s) used are appropriate for systems with a non-zero net +charge. Some commonly used fixes for charge equilibration :doc:`fix qeq +`, pair styles that include charge interactions +:doc:`pair_style coul/XXX `, and kspace methods +:doc:`kspace_style ` can, in theory, support systems with +non-zero net charge. However, non-zero net charge can lead to spurious +artifacts. The severity of these artifacts depends on the magnitude of +total charge, system size, and methods used. Before running simulations +or calculations for systems with non-zero net charge, users should test +for artifacts and convergence of properties. + +.. _err0030: + +Variable evaluation before simulation box is defined +---------------------------------------------------- + +This error happens, when trying to expand or use an equal- or atom-style +variable (or an equivalent style), where the expression contains a +reference to something (e.g. a compute reference, a property of an atom, +or a thermo keyword) that is not allowed to be used before the +simulation box is defined. See the paragraph on :ref:`errors before or +after the simulation box is created ` for additional +information. + +.. _err0031: + +Invalid thermo keyword 'X' in variable formula +---------------------------------------------- + +This error message is often misleading. It is caused when evaluating a +:doc:`variable command ` expression and LAMMPS comes across a +string that it does not recognize. LAMMPS first checks if a string is a +reference to a compute, fix, custom property, or another variable by +looking at the first 2-3 characters (and if it is, it checks whether the +referenced item exists). Next LAMMPS checks if the string matches one +of the available functions or constants. If that fails, LAMMPS will +assume that this string is a :doc:`thermo keyword ` and +let the code for printing thermodynamic output return the corresponding +value. However, if this fails too, since the string is not a thermo +keyword, LAMMPS stops with the 'Invalid thermo keyword' error. But it +is also possible, that there is just a typo in the name of a valid +variable function. Thus it is recommended to check the failing variable +expression very carefully. + +.. _err0032: + +One or more atoms are time integrated more than once +---------------------------------------------------- + +This is probably an error since you typically do not want to advance the +positions or velocities of an atom more than once per timestep. This +typically happens when there are multiple fix commands that advance atom +positions with overlapping groups. Also, for some fix styles it is not +immediately obvious that they include time integration. Please check +the documentation carefully. + +.. _err0033: + +XXX command before simulation box is defined +-------------------------------------------- + +This error occurs when trying to execute a LAMMPS command that requires +information about the system dimensions, or the number atom, bond, +angle, dihedral, or improper types, or the number of atoms or similar +data that is only available *after* the simulation box has been created. +See the paragraph on :ref:`errors before or after the simulation box is +created ` for additional information. + +.. _err0034: + +XXX command after simulation box is defined +-------------------------------------------- + +This error occurs when trying to execute a LAMMPS command that changes a +global setting *after* it is locked in when the simulation box is +created (for instance defining the :doc:`atom style `, +:doc:`dimension `, :doc:`newton `, or :doc:`units +` setting). These settings may only be changed *before* the +simulation box has been created. See the paragraph on :ref:`errors +before or after the simulation box is created ` for additional +information. + +.. _err0035: + +Error messages ending in 'Please contact the LAMMPS developers' +--------------------------------------------------------------- + +Such error messages indicate that something unexpected has happened and +that it will require a good understanding of the details of the design +of LAMMPS to resolve this. This can be due to some bug in contributed +code, and oversight when updating functionality, a feature that is +scheduled to be removed or reaching a combination of flags and settings +that should not be possible or similar. + +Even if you find a way to work around this error or warning, you should +contact the LAMMPS developers and prepare a minimal set of inputs that +can be used to reproduce this error or warning. By providing the input, +the LAMMPS developers can then assess whether additional action is +needed and who else to contact about this, if needed. + +There are multiple ways to get into contact and report your issue. In +order of preference there are: + +- Submit a bug report `issue in the LAMMPS GitHub + ` repository +- Post a message in the "LAMMPS Development" forum in the + `MatSci Community Discourse `_ +- Send an email to ``developers@lammps.org`` +- Send an email to an :doc:`individual LAMMPS developer ` + that you know and trust + +.. _err0036: + +Neighbor list overflow, boost neigh_modify one +---------------------------------------------- + +The neighbor list code in LAMMPS uses a special memory allocation strategy +to speed up building and accessing neighbor lists. + +Instead of making a memory allocation for each list of neighbors of the atoms +LAMMPS allocates "pages" that have room for several neighbor lists. This has +two main advantages: + +#. It is not needed to first count how many neighbors there are for an + atom to determine the storage required. Since the pages are much + larger than individual lists, LAMMPS just "fills up" the page until + there is not enough space left and then allocates a new page. + +#. There are fewer calls to the memory allocator functions (which can be + time consuming for long-running jobs and fragmented memory space) and + the resulting neighbor lists are close to each other physically which + improves cache efficiency. + +This is controlled by the two parameters "one" and "page", respectively, +that can be set via the :doc:`neigh_modify command `. The +parameter "one" is the maximum number of entries in a list of neighbors +for a single atom. If an atom has more neighbors as the "one" parameter +allows, the "overflow" error message is triggered. The parameter "page" +sets the size of the page. The neighbor list code checks, if there are +"one" entries left in the current page. If not, a new page is allocated. + +The default settings are suitable for most systems. They need to be +changed, for instance, when simulating a system with a very high density +or when setting a very long cutoff (e.g. :math:`\gtrapprox 15 \AA` with +:doc:`units real `). The value of "page" **must** be at least +10x the value of "one", but 50x to 100x are recommended to avoid wasting +memory. The neighbor list storage is typically the largest amount of +RAM required by a LAMMPS calculation. + +Even though the LAMMPS error message recommends to increase the "one" +parameter, this may not always be the correct solution. The neighbor +list overflow can also be a symptom for some other error that cannot be +easily detected. For example, a frequent reason for an (unexpected) +high density are incorrect box boundaries (since LAMMPS wraps atoms back +into the principal box with periodic boundaries) or coordinates provided +as fractional coordinates. In both cases, LAMMPS cannot easily know +whether the input geometry has such a high density (and thus requiring +more neighbor list storage per atom) by intention. Rather than blindly +increasing the "one" parameter, it is thus worth checking if this is +justified by the combination of density and cutoff. + +When boosting (= increasing) the "one" parameter, it is recommended to +also increase the value for the "page" parameter to maintain the ratio +between "one" and "page" to reduce waste of memory. For some more +details, please check out the documentation for the :doc:`neigh_modify +command `. diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst index bfc395067a3..d1318ceffed 100644 --- a/doc/src/Errors_messages.rst +++ b/doc/src/Errors_messages.rst @@ -1,11 +1,15 @@ Error messages ============== -This is an alphabetic list of the ERROR messages LAMMPS prints out and -the reason why. If the explanation here is not sufficient, the -documentation for the offending command may help. Error messages also -list the source file and line number where the error was generated. -For example, a message like this: +This is an alphabetic list of some of the ERROR messages LAMMPS prints +out and the reason why. If the explanation here is not sufficient, the +documentation for the offending command may help. This is a historic +list and no longer updated. Instead the LAMMPS developers are trying +to provide more details right with the error message or link to a +paragraph with :doc:`detailed explanations `. + +Error messages also list the source file and line number where the error +was generated. For example, a message like this: .. parsed-literal:: @@ -14,20 +18,10 @@ For example, a message like this: means that line #78 in the file src/velocity.cpp generated the error. Looking in the source code may help you figure out what went wrong. -Doc page with :doc:`WARNING messages ` +Please also see the page with :doc:`Warning messages `. ---------- -*1-3 bond count is inconsistent* - An inconsistency was detected when computing the number of 1-3 - neighbors for each atom. This likely means something is wrong with - the bond topologies you have defined. - -*1-4 bond count is inconsistent* - An inconsistency was detected when computing the number of 1-4 - neighbors for each atom. This likely means something is wrong with - the bond topologies you have defined. - *Accelerator sharing is not currently supported on system* Multiple MPI processes cannot share the accelerator on your system. For NVIDIA GPUs, see the nvidia-smi command to change this @@ -37,15 +31,6 @@ Doc page with :doc:`WARNING messages ` All angle coefficients must be set in the data file or by the angle_coeff command before running a simulation. -*All atom IDs = 0 but atom_modify id = yes* - Self-explanatory. - -*All atoms of a swapped type must have same charge.* - Self-explanatory. - -*All atoms of a swapped type must have the same charge.* - Self-explanatory. - *All bond coeffs are not set* All bond coefficients must be set in the data file or by the bond_coeff command before running a simulation. @@ -79,12 +64,6 @@ Doc page with :doc:`WARNING messages ` the x,y,z fields, else LAMMPS cannot reconstruct the unscaled coordinates. -*All universe/uloop variables must have same # of values* - Self-explanatory. - -*All variables in next command must be same style* - Self-explanatory. - *Angle atom missing in delete_bonds* The delete_bonds command cannot find one or more atoms in a particular angle on a particular processor. The pairwise cutoff is too short or @@ -95,18 +74,6 @@ Doc page with :doc:`WARNING messages ` a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid angle. -*Angle atoms %d %d %d missing on proc %d at step %ld* - One or more of three atoms needed to compute a particular angle are - missing on this processor. Typically this is because the pairwise - cutoff is set too short or the angle has blown apart and an atom is - too far away. - -*Angle atoms missing on proc %d at step %ld* - One or more of three atoms needed to compute a particular angle are - missing on this processor. Typically this is because the pairwise - cutoff is set too short or the angle has blown apart and an atom is - too far away. - *Angle coeff for hybrid has invalid style* Angle style hybrid uses another angle style as one of its coefficients. The angle style used in the angle_coeff command or read @@ -124,18 +91,6 @@ Doc page with :doc:`WARNING messages ` *Angle potential must be defined for SHAKE* When shaking angles, an angle_style potential must be used. -*Angle style hybrid cannot have hybrid as an argument* - Self-explanatory. - -*Angle style hybrid cannot have none as an argument* - Self-explanatory. - -*Angle style hybrid cannot use same angle style twice* - Self-explanatory. - -*Angle table must range from 0 to 180 degrees* - Self-explanatory. - *Angle table parameters did not set N* List of angle table parameters must include N setting. @@ -171,27 +126,6 @@ Doc page with :doc:`WARNING messages ` *Arcsin of invalid value in variable formula* Argument of arcsin() must be between -1 and 1. -*Assigning body parameters to non-body atom* - Self-explanatory. - -*Assigning ellipsoid parameters to non-ellipsoid atom* - Self-explanatory. - -*Assigning line parameters to non-line atom* - Self-explanatory. - -*Assigning quat to non-body atom* - Self-explanatory. - -*Assigning tri parameters to non-tri atom* - Self-explanatory. - -*At least one atom of each swapped type must be present to define charges.* - Self-explanatory. - -*Atom IDs must be consecutive for velocity create loop all* - Self-explanatory. - *Atom IDs must be used for molecular systems* Atom IDs are used to identify and find partner atoms in bonds. @@ -215,21 +149,12 @@ Doc page with :doc:`WARNING messages ` This is an internal LAMMPS error. Please report it to the developers. -*Atom style hybrid cannot have hybrid as an argument* - Self-explanatory. - -*Atom style hybrid cannot use same atom style twice* - Self-explanatory. - *Atom style template molecule must have atom types* The defined molecule(s) does not specify atom types. *Atom style was redefined after using fix property/atom* This is not allowed. -*Atom type must be zero in fix gcmc mol command* - Self-explanatory. - *Atom vector in equal-style variable formula* Atom vectors generate one value per atom which is not allowed in an equal-style variable. @@ -246,28 +171,13 @@ Doc page with :doc:`WARNING messages ` The atom_modify map command cannot be used after a read_data, read_restart, or create_box command. -*Atom_modify sort and first options cannot be used together* - Self-explanatory. - *Atom_style command after simulation box is defined* The atom_style command cannot be used after a read_data, read_restart, or create_box command. -*Atom_style line can only be used in 2d simulations* - Self-explanatory. - -*Atom_style tri can only be used in 3d simulations* - Self-explanatory. - *Atomfile variable could not read values* Check the file assigned to the variable. -*Atomfile variable in equal-style variable formula* - Self-explanatory. - -*Atomfile-style variable in equal-style variable formula* - Self-explanatory. - *Attempt to pop empty stack in fix box/relax* Internal LAMMPS error. Please report it to the developers. @@ -277,9 +187,6 @@ Doc page with :doc:`WARNING messages ` *Attempting to rescale a 0.0 temperature* Cannot rescale a temperature that is already 0.0. -*Attempting to insert more particles than available lattice points* - Self-explanatory. - *Bad FENE bond* Two atoms in a FENE bond have become so far apart that the bond cannot be computed. @@ -386,26 +293,11 @@ Doc page with :doc:`WARNING messages ` bond on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid bond. -*Bond atom missing in image check* - The second atom in a particular bond is missing on this processor. - Typically this is because the pairwise cutoff is set too short or the - bond has blown apart and an atom is too far away. - *Bond atom missing in set command* The set command cannot find one or more atoms in a particular bond on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid bond. -*Bond atoms %d %d missing on proc %d at step %ld* - The second atom needed to compute a particular bond is missing on this - processor. Typically this is because the pairwise cutoff is set too - short or the bond has blown apart and an atom is too far away. - -*Bond atoms missing on proc %d at step %ld* - The second atom needed to compute a particular bond is missing on this - processor. Typically this is because the pairwise cutoff is set too - short or the bond has blown apart and an atom is too far away. - *Bond coeff for hybrid has invalid style* Bond style hybrid uses another bond style as one of its coefficients. The bond style used in the bond_coeff command or read from a restart @@ -423,15 +315,6 @@ Doc page with :doc:`WARNING messages ` *Bond potential must be defined for SHAKE* Cannot use fix shake unless bond potential is defined. -*Bond style hybrid cannot have hybrid as an argument* - Self-explanatory. - -*Bond style hybrid cannot have none as an argument* - Self-explanatory. - -*Bond style hybrid cannot use same bond style twice* - Self-explanatory. - *Bond style quartic cannot be used with 3,4-body interactions* No angle, dihedral, or improper styles can be defined when using bond style quartic. @@ -476,12 +359,6 @@ Doc page with :doc:`WARNING messages ` *Bonds defined but no bond types* The data file header lists bonds but no bond types. -*Both restart files must use % or neither* - Self-explanatory. - -*Both restart files must use MPI-IO or neither* - Self-explanatory. - *Both sides of boundary must be periodic* Cannot specify a boundary as periodic only on the lo or hi side. Must be periodic on both sides. @@ -510,21 +387,6 @@ Doc page with :doc:`WARNING messages ` Only triclinic boxes can be used with off-diagonal pressure components. See the region prism command for details. -*Can only use -plog with multiple partitions* - Self-explanatory. See page discussion of command-line switches. - -*Can only use -pscreen with multiple partitions* - Self-explanatory. See page discussion of command-line switches. - -*Can only use Kokkos supported regions with Kokkos package* - Self-explanatory. - -*Can only use NEB with 1-processor replicas* - This is current restriction for NEB as implemented in LAMMPS. - -*Can only use TAD with 1-processor replicas for NEB* - This is current restriction for NEB as implemented in LAMMPS. - *Cannot (yet) do analytic differentiation with pppm/gpu* This is a current restriction of this command. @@ -561,18 +423,6 @@ Doc page with :doc:`WARNING messages ` *Cannot (yet) use kspace_style pppm/stagger with triclinic systems* This feature is not yet supported. -*Cannot (yet) use molecular templates with Kokkos* - Self-explanatory. - -*Cannot (yet) use respa with Kokkos* - Self-explanatory. - -*Cannot (yet) use rigid bodies with fix deform and Kokkos* - Self-explanatory. - -*Cannot (yet) use rigid bodies with fix nh and Kokkos* - Self-explanatory. - *Cannot (yet) use single precision with MSM (remove -DFFT_SINGLE from Makefile and re-compile)* Single precision cannot be used with MSM. @@ -583,9 +433,6 @@ Doc page with :doc:`WARNING messages ` The simulation box must be defined with edges aligned with the Cartesian axes. -*Cannot balance in z dimension for 2d simulation* - Self-explanatory. - *Cannot change box ortho/triclinic with certain fixes defined* This is because those fixes store the shape of the box. You need to use unfix to discard the fix, change the box, then redefine a new @@ -599,12 +446,6 @@ Doc page with :doc:`WARNING messages ` *Cannot change box tilt factors for orthogonal box* Cannot use tilt factors unless the simulation box is non-orthogonal. -*Cannot change box to orthogonal when tilt is non-zero* - Self-explanatory. - -*Cannot change box z boundary to non-periodic for a 2d simulation* - Self-explanatory. - *Cannot change dump_modify every for dump dcd* The frequency of writing dump dcd snapshots cannot be changed. @@ -619,20 +460,11 @@ Doc page with :doc:`WARNING messages ` This is because fix pour pre-computes the time delay for particles to fall out of the insertion volume due to gravity. -*Cannot change to comm_style brick from tiled layout* - Self-explanatory. - *Cannot change_box after reading restart file with per-atom info* This is because the restart file info cannot be migrated with the atoms. You can get around this by performing a 0-timestep run which will assign the restart file info to actual atoms. -*Cannot change_box in xz or yz for 2d simulation* - Self-explanatory. - -*Cannot change_box in z dimension for 2d simulation* - Self-explanatory. - *Cannot clear group all* This operation is not allowed. @@ -668,27 +500,6 @@ Doc page with :doc:`WARNING messages ` *Cannot currently use pair reax with pair hybrid* This is not yet supported. -*Cannot currently use pppm/gpu with fix balance.* - Self-explanatory. - -*Cannot delete group all* - Self-explanatory. - -*Cannot delete group currently used by a compute* - Self-explanatory. - -*Cannot delete group currently used by a dump* - Self-explanatory. - -*Cannot delete group currently used by a fix* - Self-explanatory. - -*Cannot delete group currently used by atom_modify first* - Self-explanatory. - -*Cannot delete_atoms bond yes for non-molecular systems* - Self-explanatory. - *Cannot displace_atoms after reading restart file with per-atom info* This is because the restart file info cannot be migrated with the atoms. You can get around this by performing a 0-timestep run which @@ -702,9 +513,6 @@ Doc page with :doc:`WARNING messages ` This is a restriction due to the way atoms are organized in a list to enable the atom_modify first command. -*Cannot dump sort on atom IDs with no atom IDs defined* - Self-explanatory. - *Cannot dump sort when multiple dump files are written* In this mode, each processor dumps its atoms to a file, so no sorting is allowed. @@ -717,30 +525,15 @@ Doc page with :doc:`WARNING messages ` This is a restriction due to the way atoms are organized in a list to enable the atom_modify first command. -*Cannot find create_bonds group ID* - Self-explanatory. - *Cannot find delete_bonds group ID* Group ID used in the delete_bonds command does not exist. -*Cannot find specified group ID for core particles* - Self-explanatory. - -*Cannot find specified group ID for shell particles* - Self-explanatory. - *Cannot have both pair_modify shift and tail set to yes* These 2 options are contradictory. *Cannot intersect groups using a dynamic group* This operation is not allowed. -*Cannot mix molecular and molecule template atom styles* - Self-explanatory. - -*Cannot open -reorder file* - Self-explanatory. - *Cannot open ADP potential file %s* The specified ADP potential file cannot be opened. Check that the path and name are correct. @@ -801,16 +594,10 @@ Doc page with :doc:`WARNING messages ` The specified Vashishta potential file cannot be opened. Check that the path and name are correct. -*Cannot open balance output file* - Self-explanatory. - *Cannot open coul/streitz potential file %s* The specified coul/streitz potential file cannot be opened. Check that the path and name are correct. -*Cannot open custom file* - Self-explanatory. - *Cannot open data file %s* The specified file cannot be opened. Check that the path and name are correct. @@ -819,9 +606,6 @@ Doc page with :doc:`WARNING messages ` Using a "\*" in the name of the restart file will open the current directory to search for matching file names. -*Cannot open dump file* - Self-explanatory. - *Cannot open dump file %s* The output file for the dump command cannot be opened. Check that the path and name are correct. @@ -851,9 +635,6 @@ Doc page with :doc:`WARNING messages ` The specified file cannot be opened. Check that the path and name are correct. -*Cannot open fix balance output file* - Self-explanatory. - *Cannot open fix poems file %s* The specified file cannot be opened. Check that the path and name are correct. @@ -897,9 +678,6 @@ Doc page with :doc:`WARNING messages ` LAMMPS was compiled without support for reading and writing gzipped files through a pipeline to the gzip program with -DLAMMPS_GZIP. -*Cannot open input script %s* - Self-explanatory. - *Cannot open log.cite file* This file is created when you use some LAMMPS features, to indicate what paper you should cite on behalf of those who implemented @@ -934,15 +712,6 @@ Doc page with :doc:`WARNING messages ` The specified polymorphic potential file cannot be opened. Check that the path and name are correct. -*Cannot open print file %s* - Self-explanatory. - -*Cannot open processors output file* - Self-explanatory. - -*Cannot open restart file %s* - Self-explanatory. - *Cannot open restart file for reading - MPI error: %s* This error was generated by MPI when reading/writing an MPI-IO restart file. @@ -956,9 +725,6 @@ Doc page with :doc:`WARNING messages ` opened. Check that the directory you are running in allows for files to be created. -*Cannot open temporary file for world counter.* - Self-explanatory. - *Cannot open universe log file* For a multi-partition run, the master log file cannot be opened. Check that the directory you are running in allows for files to be @@ -973,9 +739,6 @@ Doc page with :doc:`WARNING messages ` This error was generated by MPI when reading/writing an MPI-IO restart file. -*Cannot read_data without add keyword after simulation box is defined* - Self-explanatory. - *Cannot read_restart after simulation box is defined* The read_restart command cannot be used after a read_data, read_restart, or create_box command. @@ -1017,40 +780,10 @@ Doc page with :doc:`WARNING messages ` all together (pair), or in pieces (inner/middle/outer). You can't do both. -*Cannot set cutoff/multi before simulation box is defined* - Self-explanatory. - -*Cannot set dpd/theta for this atom style* - Self-explanatory. - -*Cannot set dump_modify flush for dump xtc* - Self-explanatory. - *Cannot set mass for this atom style* This atom style does not support mass settings for each atom type. Instead they are defined on a per-atom basis in the data file. -*Cannot set meso/cv for this atom style* - Self-explanatory. - -*Cannot set meso/e for this atom style* - Self-explanatory. - -*Cannot set meso/rho for this atom style* - Self-explanatory. - -*Cannot set non-zero image flag for non-periodic dimension* - Self-explanatory. - -*Cannot set non-zero z velocity for 2d simulation* - Self-explanatory. - -*Cannot set quaternion for atom that has none* - Self-explanatory. - -*Cannot set quaternion with xy components for 2d system* - Self-explanatory. - *Cannot set respa hybrid and any of pair/inner/middle/outer* In the rRESPA integrator, you must compute pairwise potentials either all together (pair), with different cutoff regions (inner/middle/outer), @@ -1064,39 +797,18 @@ Doc page with :doc:`WARNING messages ` This error was generated by MPI when reading/writing an MPI-IO restart file. -*Cannot set smd/contact/radius for this atom style* - Self-explanatory. - -*Cannot set smd/mass/density for this atom style* - Self-explanatory. - *Cannot set temperature for fix rigid/nph* The temp keyword cannot be specified. -*Cannot set theta for atom that is not a line* - Self-explanatory. - *Cannot set this attribute for this atom style* The attribute being set does not exist for the defined atom style. -*Cannot set variable z velocity for 2d simulation* - Self-explanatory. - -*Cannot skew triclinic box in z for 2d simulation* - Self-explanatory. - *Cannot subtract groups using a dynamic group* This operation is not allowed. *Cannot union groups using a dynamic group* This operation is not allowed. -*Cannot use -kokkos on without KOKKOS installed* - Self-explanatory. - -*Cannot use -reorder after -partition* - Self-explanatory. See page discussion of command-line switches. - *Cannot use Ewald with 2d simulation* The kspace style ewald cannot be used in 2d simulations. You can use 2d Ewald in a 3d simulation; see the kspace_modify command. @@ -1109,15 +821,9 @@ Doc page with :doc:`WARNING messages ` *Cannot use EwaldDisp with 2d simulation* This is a current restriction of this command. -*Cannot use Kokkos pair style with rRESPA inner/middle* - Self-explanatory. - *Cannot use NEB unless atom map exists* Use the atom_modify command to create an atom map. -*Cannot use NEB with a single replica* - Self-explanatory. - *Cannot use NEB with atom_modify sort enabled* This is current restriction for NEB implemented in LAMMPS. @@ -1166,109 +872,40 @@ Doc page with :doc:`WARNING messages ` The boundary style of the face where atoms are added can not be of type p (periodic). -*Cannot use atomfile-style variable unless atom map exists* - Self-explanatory. See the atom_modify command to create a map. - -*Cannot use both com and bias with compute temp/chunk* - Self-explanatory. - -*Cannot use chosen neighbor list style with buck/coul/cut/kk* - Self-explanatory. - -*Cannot use chosen neighbor list style with buck/coul/long/kk* - Self-explanatory. - *Cannot use chosen neighbor list style with buck/kk* That style is not supported by Kokkos. *Cannot use chosen neighbor list style with coul/cut/kk* That style is not supported by Kokkos. -*Cannot use chosen neighbor list style with coul/debye/kk* - Self-explanatory. - *Cannot use chosen neighbor list style with coul/dsf/kk* That style is not supported by Kokkos. *Cannot use chosen neighbor list style with coul/wolf/kk* That style is not supported by Kokkos. -*Cannot use chosen neighbor list style with lj/charmm/coul/charmm/implicit/kk* - Self-explanatory. - -*Cannot use chosen neighbor list style with lj/charmm/coul/charmm/kk* - Self-explanatory. - -*Cannot use chosen neighbor list style with lj/charmm/coul/long/kk* - Self-explanatory. - -*Cannot use chosen neighbor list style with lj/class2/coul/cut/kk* - Self-explanatory. - -*Cannot use chosen neighbor list style with lj/class2/coul/long/kk* - Self-explanatory. - -*Cannot use chosen neighbor list style with lj/class2/kk* - Self-explanatory. - *Cannot use chosen neighbor list style with lj/cut/coul/cut/kk* That style is not supported by Kokkos. -*Cannot use chosen neighbor list style with lj/cut/coul/debye/kk* - Self-explanatory. - *Cannot use chosen neighbor list style with lj/cut/coul/long/kk* That style is not supported by Kokkos. *Cannot use chosen neighbor list style with lj/cut/kk* That style is not supported by Kokkos. -*Cannot use chosen neighbor list style with lj/expand/kk* - Self-explanatory. - -*Cannot use chosen neighbor list style with lj/gromacs/coul/gromacs/kk* - Self-explanatory. - -*Cannot use chosen neighbor list style with lj/gromacs/kk* - Self-explanatory. - *Cannot use chosen neighbor list style with lj/spica/kk* That style is not supported by Kokkos. *Cannot use chosen neighbor list style with pair eam/kk* That style is not supported by Kokkos. -*Cannot use chosen neighbor list style with pair eam/kk/alloy* - Self-explanatory. - -*Cannot use chosen neighbor list style with pair eam/kk/fs* - Self-explanatory. - -*Cannot use chosen neighbor list style with pair sw/kk* - Self-explanatory. - -*Cannot use chosen neighbor list style with tersoff/kk* - Self-explanatory. - -*Cannot use chosen neighbor list style with tersoff/zbl/kk* - Self-explanatory. - -*Cannot use compute chunk/atom bin z for 2d model* - Self-explanatory. - *Cannot use compute cluster/atom unless atoms have IDs* Atom IDs are used to identify clusters. -*Cannot use create_atoms rotate unless single style* - Self-explanatory. - *Cannot use create_bonds unless atoms have IDs* This command requires a mapping from global atom IDs to local atoms, but the atoms that have been defined have no IDs. -*Cannot use create_bonds with non-molecular system* - Self-explanatory. - *Cannot use cwiggle in variable formula between runs* This is a function of elapsed time. @@ -1283,12 +920,6 @@ Doc page with :doc:`WARNING messages ` *Cannot use delete_bonds with non-molecular system* Your choice of atom style does not have bonds. -*Cannot use dump_modify fileper without % in dump file name* - Self-explanatory. - -*Cannot use dump_modify nfile without % in dump file name* - Self-explanatory. - *Cannot use dynamic group with fix adapt atom* This is not yet supported. @@ -1340,28 +971,13 @@ Doc page with :doc:`WARNING messages ` *Cannot use fix deform trate on a box with zero tilt* The trate style alters the current strain. -*Cannot use fix deposit rigid and not molecule* - Self-explanatory. - *Cannot use fix deposit rigid and shake* These two attributes are conflicting. -*Cannot use fix deposit shake and not molecule* - Self-explanatory. - -*Cannot use fix enforce2d with 3d simulation* - Self-explanatory. - *Cannot use fix gcmc in a 2d simulation* Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc are allowed. -*Cannot use fix gcmc shake and not molecule* - Self-explanatory. - -*Cannot use fix msst without per-type mass defined* - Self-explanatory. - *Cannot use fix npt and fix deform on same component of stress tensor* This would be changing the same box dimension twice. @@ -1374,15 +990,6 @@ Doc page with :doc:`WARNING messages ` When specifying a diagonal pressure component, the dimension must be periodic. -*Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling* - Self-explanatory. - -*Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling* - Self-explanatory. - -*Cannot use fix nvt/npt/nph with both yz dynamics and yz scaling* - Self-explanatory. - *Cannot use fix nvt/npt/nph with xy scaling when y is non-periodic dimension* The second dimension in the barostatted tilt factor must be periodic. @@ -1392,15 +999,9 @@ Doc page with :doc:`WARNING messages ` *Cannot use fix nvt/npt/nph with yz scaling when z is non-periodic dimension* The second dimension in the barostatted tilt factor must be periodic. -*Cannot use fix pour rigid and not molecule* - Self-explanatory. - *Cannot use fix pour rigid and shake* These two attributes are conflicting. -*Cannot use fix pour shake and not molecule* - Self-explanatory. - *Cannot use fix pour with triclinic box* This option is not yet supported. @@ -1408,15 +1009,6 @@ Doc page with :doc:`WARNING messages ` These commands both change the box size/shape, so you cannot use both together. -*Cannot use fix press/berendsen on a non-periodic dimension* - Self-explanatory. - -*Cannot use fix press/berendsen with triclinic box* - Self-explanatory. - -*Cannot use fix reax/bonds without pair_style reax* - Self-explanatory. - *Cannot use fix rigid npt/nph and fix deform on same component of stress tensor* This would be changing the same box dimension twice. @@ -1437,202 +1029,20 @@ Doc page with :doc:`WARNING messages ` *Cannot use fix ttm with triclinic box* This is a current restriction of this fix due to the grid it creates. -*Cannot use fix tune/kspace without a kspace style* - Self-explanatory. - *Cannot use fix tune/kspace without a pair style* This fix (tune/kspace) can only be used when a pair style has been specified. -*Cannot use fix wall in periodic dimension* - Self-explanatory. - -*Cannot use fix wall zlo/zhi for a 2d simulation* - Self-explanatory. - -*Cannot use fix wall/reflect in periodic dimension* - Self-explanatory. - -*Cannot use fix wall/reflect zlo/zhi for a 2d simulation* - Self-explanatory. - -*Cannot use fix wall/srd in periodic dimension* - Self-explanatory. - *Cannot use fix wall/srd more than once* Nor is their a need to since multiple walls can be specified in one command. -*Cannot use fix wall/srd without fix srd* - Self-explanatory. - -*Cannot use fix wall/srd zlo/zhi for a 2d simulation* - Self-explanatory. - -*Cannot use fix_deposit unless atoms have IDs* - Self-explanatory. - -*Cannot use fix_pour unless atoms have IDs* - Self-explanatory. - -*Cannot use include command within an if command* - Self-explanatory. - *Cannot use lines with fix srd unless overlap is set* This is because line segments are connected to each other. -*Cannot use multiple fix wall commands with pair brownian* - Self-explanatory. - -*Cannot use multiple fix wall commands with pair lubricate* - Self-explanatory. - -*Cannot use multiple fix wall commands with pair lubricate/poly* - Self-explanatory. - -*Cannot use multiple fix wall commands with pair lubricateU* - Self-explanatory. - *Cannot use neigh_modify exclude with GPU neighbor builds* This is a current limitation of the GPU implementation in LAMMPS. -*Cannot use neighbor bins - box size << cutoff* - Too many neighbor bins will be created. This typically happens when - the simulation box is very small in some dimension, compared to the - neighbor cutoff. Use the "nsq" style instead of "bin" style. - -*Cannot use newton pair with beck/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with born/coul/long/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with born/coul/wolf/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with born/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with buck/coul/cut/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with buck/coul/long/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with buck/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with colloid/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with coul/cut/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with coul/debye/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with coul/dsf/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with coul/long/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with dipole/cut/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with dipole/sf/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with dpd/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with dpd/tstat/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with eam/alloy/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with eam/fs/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with eam/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with gauss/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with gayberne/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with lj/charmm/coul/long/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with lj/class2/coul/long/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with lj/class2/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with lj/cubic/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with lj/cut/coul/cut/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with lj/cut/coul/debye/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with lj/cut/coul/dsf/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with lj/cut/coul/long/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with lj/cut/coul/msm/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with lj/cut/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with lj/expand/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with lj/gromacs/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with lj/spica/coul/long/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with lj/spica/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with lj96/cut/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with mie/cut/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with morse/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with resquared/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with soft/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with table/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with yukawa/colloid/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with yukawa/gpu pair style* - Self-explanatory. - -*Cannot use newton pair with zbl/gpu pair style* - Self-explanatory. - *Cannot use non-zero forces in an energy minimization* Fix setforce cannot be used in this manner. Use fix addforce instead. @@ -1660,9 +1070,6 @@ Doc page with :doc:`WARNING messages ` boundaries unless you use the kspace_modify command to define a 2d slab with a non-periodic z dimension. -*Cannot use order greater than 8 with pppm/gpu.* - Self-explanatory. - *Cannot use package gpu neigh yes with triclinic box* This is a current restriction in LAMMPS. @@ -1675,18 +1082,6 @@ Doc page with :doc:`WARNING messages ` *Cannot use ramp in variable formula between runs* This is because the ramp() function is time dependent. -*Cannot use read_data add before simulation box is defined* - Self-explanatory. - -*Cannot use read_data extra with add flag* - Self-explanatory. - -*Cannot use read_data offset without add flag* - Self-explanatory. - -*Cannot use read_data shift without add flag* - Self-explanatory. - *Cannot use region INF or EDGE when box does not exist* Regions that extend to the box boundaries can only be used after the create_box command has been used. @@ -1694,18 +1089,12 @@ Doc page with :doc:`WARNING messages ` *Cannot use set atom with no atom IDs defined* Atom IDs are not defined, so they cannot be used to identify an atom. -*Cannot use set mol with no molecule IDs defined* - Self-explanatory. - *Cannot use swiggle in variable formula between runs* This is a function of elapsed time. *Cannot use tris with fix srd unless overlap is set* This is because triangles are connected to each other. -*Cannot use variable energy with constant efield in fix efield* - LAMMPS computes the energy itself when the E-field is constant. - *Cannot use variable energy with constant force in fix addforce* This is because for constant force, LAMMPS can compute the change in energy directly. @@ -1720,22 +1109,10 @@ Doc page with :doc:`WARNING messages ` *Cannot use vdisplace in variable formula between runs* This is a function of elapsed time. -*Cannot use velocity bias command without temp keyword* - Self-explanatory. - *Cannot use velocity create loop all unless atoms have IDs* Atoms in the simulation to do not have IDs, so this style of velocity creation cannot be performed. -*Cannot use wall in periodic dimension* - Self-explanatory. - -*Cannot use write_restart fileper without % in restart file name* - Self-explanatory. - -*Cannot use write_restart nfile without % in restart file name* - Self-explanatory. - *Cannot wiggle and shear fix wall/gran* Cannot specify both options at the same time. @@ -1746,12 +1123,6 @@ Doc page with :doc:`WARNING messages ` *Cannot yet use KSpace solver with grid with comm style tiled* This is current restriction in LAMMPS. -*Cannot yet use comm_style tiled with multi-mode comm* - Self-explanatory. - -*Cannot yet use comm_style tiled with triclinic box* - Self-explanatory. - *Cannot yet use compute tally with Kokkos* This feature is not yet supported. @@ -1774,50 +1145,11 @@ Doc page with :doc:`WARNING messages ` *Cannot zero gld force for zero atoms* There are no atoms currently in the group. -*Cannot zero momentum of no atoms* - Self-explanatory. - -*Change_box command before simulation box is defined* - Self-explanatory. - *Change_box volume used incorrectly* The "dim volume" option must be used immediately following one or two settings for "dim1 ..." (and optionally "dim2 ...") and must be for a different dimension, i.e. dim != dim1 and dim != dim2. -*Chunk/atom compute does not exist for compute angmom/chunk* - Self-explanatory. - -*Chunk/atom compute does not exist for compute com/chunk* - Self-explanatory. - -*Chunk/atom compute does not exist for compute gyration/chunk* - Self-explanatory. - -*Chunk/atom compute does not exist for compute inertia/chunk* - Self-explanatory. - -*Chunk/atom compute does not exist for compute msd/chunk* - Self-explanatory. - -*Chunk/atom compute does not exist for compute omega/chunk* - Self-explanatory. - -*Chunk/atom compute does not exist for compute property/chunk* - Self-explanatory. - -*Chunk/atom compute does not exist for compute temp/chunk* - Self-explanatory. - -*Chunk/atom compute does not exist for compute torque/chunk* - Self-explanatory. - -*Chunk/atom compute does not exist for compute vcm/chunk* - Self-explanatory. - -*Chunk/atom compute does not exist for fix ave/chunk* - Self-explanatory. - *Comm tiled invalid index in box drop brick* Internal error check in comm_style tiled which should not occur. Contact the developers. @@ -1826,12 +1158,6 @@ Doc page with :doc:`WARNING messages ` Internal error check in comm_style tiled which should not occur. Contact the developers. -*Comm_modify group != atom_modify first group* - Self-explanatory. - -*Communication cutoff for comm_style tiled cannot exceed periodic box length* - Self-explanatory. - *Communication cutoff too small for SNAP micro load balancing* This can happen if you change the neighbor skin after your pair_style command or if your box dimensions grow during a run. You can set the @@ -1840,69 +1166,12 @@ Doc page with :doc:`WARNING messages ` *Compute %s does not allow use of dynamic group* Dynamic groups have not yet been enabled for this compute. -*Compute for fix pafi does not calculate a local array* - Self-explanatory. - -*Compute for fix pafi must have 9 fields per atom* - Self-explanatory. - -*Compute ID for compute chunk /atom does not exist* - Self-explanatory. - -*Compute ID for compute chunk/atom does not exist* - Self-explanatory. - -*Compute gyration ID does not exist for compute gyration/shape* - Self-explanatory. Provide a valid compute ID. - -*Compute gyration/shape compute ID does not point to a gyration compute* - Self-explanatory. Provide and ID of a compute gyration command. - -*Compute ID for compute reduce does not exist* - Self-explanatory. - -*Compute ID for compute slice does not exist* - Self-explanatory. - -*Compute ID for fix ave/atom does not exist* - Self-explanatory. - -*Compute ID for fix ave/chunk does not exist* - Self-explanatory. - -*Compute ID for fix ave/correlate does not exist* - Self-explanatory. - -*Compute ID for fix ave/histo does not exist* - Self-explanatory. - -*Compute ID for fix ave/time does not exist* - Self-explanatory. - -*Compute ID for fix numdiff does not exist* - Self-explanatory. - -*Compute ID for fix numdiff/virial does not exist* - Self-explanatory. - -*Compute ID for fix store/state does not exist* - Self-explanatory. - -*Compute ID for fix vector does not exist* - Self-explanatory. - -*Compute ID must be alphanumeric or underscore characters* - Self-explanatory. - *Compute angle/local used when angles are not allowed* The atom style does not support angles. *Compute angmom/chunk does not use chunk/atom compute* The style of the specified compute is not chunk/atom. -*Compute body/local requires atom style body* - Self-explanatory. - *Compute bond/local used when bonds are not allowed* The atom style does not support bonds. @@ -1916,46 +1185,10 @@ Doc page with :doc:`WARNING messages ` *Compute chunk/atom bin/sphere radius is too large for periodic box* Radius cannot be bigger than 1/2 of any periodic dimension. -*Compute chunk/atom compute array is accessed out-of-range* - The index for the array is out of bounds. - -*Compute chunk/atom compute does not calculate a per-atom array* - Self-explanatory. - -*Compute chunk/atom compute does not calculate a per-atom vector* - Self-explanatory. - -*Compute chunk/atom compute does not calculate per-atom values* - Self-explanatory. - -*Compute chunk/atom cylinder axis must be z for 2d* - Self-explanatory. - -*Compute chunk/atom fix array is accessed out-of-range* - The index for the array is out of bounds. - -*Compute chunk/atom fix does not calculate a per-atom array* - Self-explanatory. - -*Compute chunk/atom fix does not calculate a per-atom vector* - Self-explanatory. - -*Compute chunk/atom fix does not calculate per-atom values* - Self-explanatory. - -*Compute chunk/atom for triclinic boxes requires units reduced* - Self-explanatory. - *Compute chunk/atom ids once but nchunk is not once* You cannot assign chunks IDs to atom permanently if the number of chunks may change. -*Compute chunk/atom molecule for non-molecular system* - Self-explanatory. - -*Compute chunk/atom sphere z origin must be 0.0 for 2d* - Self-explanatory. - *Compute chunk/atom stores no IDs for compute property/chunk* It will only store IDs if its compress option is enabled. @@ -1968,9 +1201,6 @@ Doc page with :doc:`WARNING messages ` *Compute chunk/atom stores no coord3 for compute property/chunk* Only certain binning options for compute chunk/atom store coordinates. -*Compute chunk/atom variable is not atom-style variable* - Self-explanatory. - *Compute chunk/atom without bins cannot use discard mixed* That discard option only applies to the binning styles. @@ -1981,28 +1211,13 @@ Doc page with :doc:`WARNING messages ` This is so that the pair style defines a cutoff distance which is used to find clusters. -*Compute cna/atom cutoff is longer than pairwise cutoff* - Self-explanatory. - -*Compute cna/atom requires a pair style be defined* - Self-explanatory. - *Compute com/chunk does not use chunk/atom compute* The style of the specified compute is not chunk/atom. -*Compute contact/atom requires a pair style be defined* - Self-explanatory. - -*Compute contact/atom requires atom style sphere* - Self-explanatory. - *Compute coord/atom cutoff is longer than pairwise cutoff* Cannot compute coordination at distances longer than the pair cutoff, since those atoms are not in the neighbor list. -*Compute coord/atom requires a pair style be defined* - Self-explanatory. - *Compute damage/atom requires peridynamic potential* Damage is a Peridynamic-specific metric. It requires you to be running a Peridynamics simulation. @@ -2010,65 +1225,29 @@ Doc page with :doc:`WARNING messages ` *Compute dihedral/local used when dihedrals are not allowed* The atom style does not support dihedrals. -*Compute dilatation/atom cannot be used with this pair style* - Self-explanatory. - -*Compute dilatation/atom requires Peridynamic pair style* - Self-explanatory. - *Compute does not allow an extra compute or fix to be reset* This is an internal LAMMPS error. Please report it to the developers. -*Compute erotate/asphere requires atom style ellipsoid or line or tri* - Self-explanatory. - *Compute erotate/asphere requires extended particles* This compute cannot be used with point particles. -*Compute erotate/rigid with non-rigid fix-ID* - Self-explanatory. - -*Compute erotate/sphere requires atom style sphere* - Self-explanatory. - -*Compute erotate/sphere/atom requires atom style sphere* - Self-explanatory. - *Compute event/displace has invalid fix event assigned* This is an internal LAMMPS error. Please report it to the developers. -*Compute group/group group ID does not exist* - Self-explanatory. - *Compute gyration/chunk does not use chunk/atom compute* The style of the specified compute is not chunk/atom. -*Compute heat/flux compute ID does not compute ke/atom* - Self-explanatory. - -*Compute heat/flux compute ID does not compute pe/atom* - Self-explanatory. - -*Compute heat/flux compute ID does not compute stress/atom* - Self-explanatory. - *Compute hexorder/atom cutoff is longer than pairwise cutoff* Cannot compute order parameter beyond cutoff. -*Compute hexorder/atom requires a pair style be defined* - Self-explanatory. - *Compute improper/local used when impropers are not allowed* The atom style does not support impropers. *Compute inertia/chunk does not use chunk/atom compute* The style of the specified compute is not chunk/atom. -*Compute ke/rigid with non-rigid fix-ID* - Self-explanatory. - *Compute msd/chunk does not use chunk/atom compute* The style of the specified compute is not chunk/atom. @@ -2077,24 +1256,12 @@ Doc page with :doc:`WARNING messages ` the number of chunks is changing. Compute chunk/atom allows setting nchunk to be static. -*Compute nve/asphere requires atom style ellipsoid* - Self-explanatory. - -*Compute nvt/nph/npt asphere requires atom style ellipsoid* - Self-explanatory. - -*Compute nvt/nph/npt body requires atom style body* - Self-explanatory. - *Compute omega/chunk does not use chunk/atom compute* The style of the specified compute is not chunk/atom. *Compute orientorder/atom cutoff is longer than pairwise cutoff* Cannot compute order parameter beyond cutoff. -*Compute orientorder/atom requires a pair style be defined* - Self-explanatory. - *Compute pair must use group all* Pair styles accumulate energy on all atoms. @@ -2102,12 +1269,6 @@ Doc page with :doc:`WARNING messages ` Energies computed by potentials (pair, bond, etc) are computed on all atoms. -*Compute plasticity/atom cannot be used with this pair style* - Self-explanatory. - -*Compute plasticity/atom requires Peridynamic pair style* - Self-explanatory. - *Compute pressure must use group all* Virial contributions computed by potentials (pair, bond, etc) are computed on all atoms. @@ -2123,9 +1284,6 @@ Doc page with :doc:`WARNING messages ` The command is accessing a vector added by the fix property/atom command, that does not exist. -*Compute property/atom for atom property that is not allocated* - Self-explanatory. - *Compute property/atom integer vector does not exist* The command is accessing a vector added by the fix property/atom command, that does not exist. @@ -2137,117 +1295,18 @@ Doc page with :doc:`WARNING messages ` Only inputs that generate the same number of datums can be used together. E.g. bond and angle quantities cannot be mixed. -*Compute property/local does not (yet) work with atom_style template* - Self-explanatory. - -*Compute property/local for property that is not allocated* - Self-explanatory. - -*Compute rdf requires a pair style be defined* - Self-explanatory. - -*Compute reduce compute array is accessed out-of-range* - An index for the array is out of bounds. - *Compute reduce compute calculates global values* A compute that calculates peratom or local values is required. -*Compute reduce compute does not calculate a local array* - Self-explanatory. - -*Compute reduce compute does not calculate a local vector* - Self-explanatory. - -*Compute reduce compute does not calculate a per-atom array* - Self-explanatory. - -*Compute reduce compute does not calculate a per-atom vector* - Self-explanatory. - -*Compute reduce fix array is accessed out-of-range* - An index for the array is out of bounds. - *Compute reduce fix calculates global values* A fix that calculates peratom or local values is required. -*Compute reduce fix does not calculate a local array* - Self-explanatory. - -*Compute reduce fix does not calculate a local vector* - Self-explanatory. - -*Compute reduce fix does not calculate a per-atom array* - Self-explanatory. - -*Compute reduce fix does not calculate a per-atom vector* - Self-explanatory. - -*Compute reduce replace requires min or max mode* - Self-explanatory. - -*Compute reduce variable is not atom-style variable* - Self-explanatory. - -*Compute slice compute array is accessed out-of-range* - An index for the array is out of bounds. - -*Compute slice compute does not calculate a global array* - Self-explanatory. - -*Compute slice compute does not calculate a global vector* - Self-explanatory. - -*Compute slice compute does not calculate global vector or array* - Self-explanatory. - -*Compute slice compute vector is accessed out-of-range* - The index for the vector is out of bounds. - -*Compute slice fix array is accessed out-of-range* - An index for the array is out of bounds. - -*Compute slice fix does not calculate a global array* - Self-explanatory. - -*Compute slice fix does not calculate a global vector* - Self-explanatory. - -*Compute slice fix does not calculate global vector or array* - Self-explanatory. - -*Compute slice fix vector is accessed out-of-range* - The index for the vector is out of bounds. - -*Compute sna/atom cutoff is longer than pairwise cutoff* - Self-explanatory. - -*Compute sna/atom requires a pair style be defined* - Self-explanatory. - -*Compute snad/atom cutoff is longer than pairwise cutoff* - Self-explanatory. - -*Compute snad/atom requires a pair style be defined* - Self-explanatory. - -*Compute snav/atom cutoff is longer than pairwise cutoff* - Self-explanatory. - -*Compute snav/atom requires a pair style be defined* - Self-explanatory. - *Compute stress/atom temperature ID does not compute temperature* The specified compute must compute temperature. -*Compute temp/asphere requires atom style ellipsoid* - Self-explanatory. - *Compute temp/asphere requires extended particles* This compute cannot be used with point particles. -*Compute temp/body requires atom style body* - Self-explanatory. - *Compute temp/body requires bodies* This compute can only be applied to body particles. @@ -2260,27 +1319,6 @@ Doc page with :doc:`WARNING messages ` *Compute temp/cs used when bonds are not allowed* This compute only works on pairs of bonded particles. -*Compute temp/partial cannot use vz for 2d systemx* - Self-explanatory. - -*Compute temp/profile cannot bin z for 2d systems* - Self-explanatory. - -*Compute temp/profile cannot use vz for 2d systemx* - Self-explanatory. - -*Compute temp/sphere requires atom style sphere* - Self-explanatory. - -*Compute ti kspace style does not exist* - Self-explanatory. - -*Compute ti pair style does not exist* - Self-explanatory. - -*Compute ti tail when pair style does not compute tail corrections* - Self-explanatory. - *Compute torque/chunk does not use chunk/atom compute* The style of the specified compute is not chunk/atom. @@ -2304,9 +1342,6 @@ Doc page with :doc:`WARNING messages ` *Compute vcm/chunk does not use chunk/atom compute* The style of the specified compute is not chunk/atom. -*Computed temperature for fix temp/berendsen cannot be 0.0* - Self-explanatory. - *Computed temperature for fix temp/rescale cannot be 0.0* Cannot rescale the temperature to a new value if the current temperature is 0.0. @@ -2368,67 +1403,19 @@ Doc page with :doc:`WARNING messages ` The specified constraints did not allow this style of grid to be created. -*Could not evaluate Python function input variable* - Self-explanatory. - *Could not find Python function* The provided Python code was run successfully, but it not define a callable function with the required name. -*Could not find atom_modify first group ID* - Self-explanatory. - *Could not find change_box group ID* Group ID used in the change_box command does not exist. -*Could not find compute ID for PRD* - Self-explanatory. - -*Could not find compute ID for TAD* - Self-explanatory. - -*Could not find compute ID for temperature bias* - Self-explanatory. - -*Could not find compute ID to delete* - Self-explanatory. - -*Could not find compute displace/atom fix ID* - Self-explanatory. - -*Could not find compute event/displace fix ID* - Self-explanatory. - -*Could not find compute group ID* - Self-explanatory. - -*Could not find compute heat/flux compute ID* - Self-explanatory. - -*Could not find compute msd fix ID* - Self-explanatory. - *Could not find compute msd/chunk fix ID* The compute creates an internal fix, which has been deleted. *Could not find compute pressure temperature ID* The compute ID for calculating temperature does not exist. -*Could not find compute stress/atom temperature ID* - Self-explanatory. - -*Could not find compute vacf fix ID* - Self-explanatory. - -*Could not find compute/voronoi surface group ID* - Self-explanatory. - -*Could not find compute_modify ID* - Self-explanatory. - -*Could not find custom per-atom property ID* - Self-explanatory. - *Could not find delete_atoms group ID* Group ID used in the delete_atoms command does not exist. @@ -2438,61 +1425,16 @@ Doc page with :doc:`WARNING messages ` *Could not find displace_atoms group ID* Group ID used in the displace_atoms command does not exist. -*Could not find dump custom compute ID* - Self-explanatory. - -*Could not find dump custom fix ID* - Self-explanatory. - -*Could not find dump custom variable name* - Self-explanatory. - *Could not find dump group ID* A group ID used in the dump command does not exist. -*Could not find dump local compute ID* - Self-explanatory. - -*Could not find dump local fix ID* - Self-explanatory. - -*Could not find dump modify compute ID* - Self-explanatory. - -*Could not find dump modify custom atom floating point property ID* - Self-explanatory. - -*Could not find dump modify custom atom integer property ID* - Self-explanatory. - -*Could not find dump modify fix ID* - Self-explanatory. - -*Could not find dump modify variable name* - Self-explanatory. - -*Could not find fix ID to delete* - Self-explanatory. - *Could not find fix adapt storage fix ID* This should not happen unless you explicitly deleted a secondary fix that fix adapt created internally. -*Could not find fix halt variable name* - Self-explanatory. - -*Could not find fix gcmc exclusion group ID* - Self-explanatory. - -*Could not find fix gcmc rotation group ID* - Self-explanatory. - *Could not find fix group ID* A group ID used in the fix command does not exist. -*Could not find fix msst compute ID* - Self-explanatory. - *Could not find fix poems group ID* A group ID used in the fix poems command does not exist. @@ -2502,9 +1444,6 @@ Doc page with :doc:`WARNING messages ` *Could not find fix rigid group ID* A group ID used in the fix rigid command does not exist. -*Could not find fix srd group ID* - Self-explanatory. - *Could not find fix_modify ID* A fix ID used in the fix_modify command does not exist. @@ -2514,12 +1453,6 @@ Doc page with :doc:`WARNING messages ` *Could not find fix_modify temperature ID* The compute ID for computing temperature does not exist. -*Could not find group clear group ID* - Self-explanatory. - -*Could not find group delete group ID* - Self-explanatory. - *Could not find pair fix ID* A fix is created internally by the pair style to store shear history information. You cannot delete it. @@ -2527,9 +1460,6 @@ Doc page with :doc:`WARNING messages ` *Could not find set group ID* Group ID specified in set command does not exist. -*Could not find specified fix gcmc group ID* - Self-explanatory. - *Could not find thermo compute ID* Compute ID specified in thermo_style command does not exist. @@ -2541,15 +1471,9 @@ Doc page with :doc:`WARNING messages ` The fix ID needed by thermo style custom to compute a requested quantity does not exist. -*Could not find thermo custom variable name* - Self-explanatory. - *Could not find thermo fix ID* Fix ID specified in thermo_style command does not exist. -*Could not find thermo variable name* - Self-explanatory. - *Could not find thermo_modify pressure ID* The compute ID needed by thermo style custom to compute pressure does not exist. @@ -2572,15 +1496,6 @@ Doc page with :doc:`WARNING messages ` Could not initialize at least one of the devices specified for the gpu package -*Could not grab element entry from EIM potential file* - Self-explanatory - -*Could not grab global entry from EIM potential file* - Self-explanatory. - -*Could not grab pair entry from EIM potential file* - Self-explanatory. - *Could not initialize embedded Python* The main module in Python was not accessible. @@ -2616,9 +1531,6 @@ Doc page with :doc:`WARNING messages ` *Coulombic cut not supported in pair_style lj/long/dipole/long* Must use long-range Coulombic interactions. -*Cound not find dump_modify ID* - Self-explanatory. - *Create_atoms command before simulation box is defined* The create_atoms command cannot be used before a read_data, read_restart, or create_box command. @@ -2635,9 +1547,6 @@ Doc page with :doc:`WARNING messages ` *Create_atoms region ID does not exist* A region ID used in the create_atoms command does not exist. -*Create_bonds command before simulation box is defined* - Self-explanatory. - *Create_bonds command requires no kspace_style be defined* This is so that atom pairs that are already bonded to not appear in the neighbor list. @@ -2649,12 +1558,6 @@ Doc page with :doc:`WARNING messages ` *Create_bonds max distance > neighbor cutoff* Can only create bonds for atom pairs that will be in neighbor list. -*Create_bonds requires a pair style be defined* - Self-explanatory. - -*Create_box region ID does not exist* - Self-explanatory. - *Create_box region does not support a bounding box* Not all regions represent bounded volumes. You cannot use such a region with the create_box command. @@ -2667,21 +1570,6 @@ Doc page with :doc:`WARNING messages ` The command is accessing a vector added by the fix property/atom command, that does not exist. -*Custom per-atom property ID is not floating point* - Self-explanatory. - -*Custom per-atom property ID is not integer* - Self-explanatory. - -*Cut-offs missing in pair_style lj/long/dipole/long* - Self-explanatory. - -*Cutoffs missing in pair_style buck/long/coul/long* - Self-explanatory. - -*Cutoffs missing in pair_style lj/long/coul/long* - Self-explanatory. - *Cyclic loop in joint connections* Fix poems cannot (yet) work with coupled bodies whose joints connect the bodies in a ring (or cycle). @@ -2689,9 +1577,6 @@ Doc page with :doc:`WARNING messages ` *Degenerate lattice primitive vectors* Invalid set of 3 lattice vectors for lattice command. -*Delete region ID does not exist* - Self-explanatory. - *Delete_atoms command before simulation box is defined* The delete_atoms command cannot be used before a read_data, read_restart, or create_box command. @@ -2713,14 +1598,6 @@ Doc page with :doc:`WARNING messages ` *Delete_bonds command with no atoms existing* No atoms are yet defined so the delete_bonds command cannot be used. -*Deposition region extends outside simulation box* - Self-explanatory. - -*Did not assign all atoms correctly* - Atoms read in from a data file were not assigned correctly to - processors. This is likely due to some atom coordinates being - outside a non-periodic simulation box. - *Did not assign all restart atoms correctly* Atoms read in from the restart file were not assigned correctly to processors. This is likely due to some atom coordinates being outside @@ -2743,12 +1620,6 @@ Doc page with :doc:`WARNING messages ` *Did not set pressure for fix rigid/nph* The press keyword must be specified. -*Did not set temp for fix rigid/nvt/small* - Self-explanatory. - -*Did not set temp or press for fix rigid/npt/small* - Self-explanatory. - *Did not set temperature for fix rigid/nvt* The temp keyword must be specified. @@ -2765,18 +1636,6 @@ Doc page with :doc:`WARNING messages ` on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid dihedral. -*Dihedral atoms %d %d %d %d missing on proc %d at step %ld* - One or more of 4 atoms needed to compute a particular dihedral are - missing on this processor. Typically this is because the pairwise - cutoff is set too short or the dihedral has blown apart and an atom is - too far away. - -*Dihedral atoms missing on proc %d at step %ld* - One or more of 4 atoms needed to compute a particular dihedral are - missing on this processor. Typically this is because the pairwise - cutoff is set too short or the dihedral has blown apart and an atom is - too far away. - *Dihedral charmm is incompatible with Pair style* Dihedral style charmm must be used with a pair style charmm in order for the 1-4 epsilon/sigma parameters to be defined. @@ -2790,15 +1649,6 @@ Doc page with :doc:`WARNING messages ` No dihedral coefficients have been assigned in the data file or via the dihedral_coeff command. -*Dihedral style hybrid cannot have hybrid as an argument* - Self-explanatory. - -*Dihedral style hybrid cannot have none as an argument* - Self-explanatory. - -*Dihedral style hybrid cannot use same dihedral style twice* - Self-explanatory. - *Dihedral/improper extent > half of periodic box length* This error was detected by the neigh_modify check yes setting. It is an error because the dihedral atoms are so far apart it is ambiguous @@ -2830,9 +1680,6 @@ Doc page with :doc:`WARNING messages ` The dimension command cannot be used after a read_data, read_restart, or create_box command. -*Disk limit not supported by OS or illegal path* - Self-explanatory. - *Dispersion PPPMDisp order has been reduced below minorder* The default minimum order is 2. This can be reset by the kspace_modify minorder command. @@ -2841,9 +1688,6 @@ Doc page with :doc:`WARNING messages ` The displace_atoms command cannot be used before a read_data, read_restart, or create_box command. -*Distance must be > 0 for compute event/displace* - Self-explanatory. - *Divide by 0 in influence function* This should not normally occur. It is likely a problem with your model. @@ -2852,23 +1696,9 @@ Doc page with :doc:`WARNING messages ` This should not normally occur. It is likely a problem with your model. -*Divide by 0 in variable formula* - Self-explanatory. - -*Domain too large for neighbor bins* - The domain has become extremely large so that neighbor bins cannot be - used. Most likely, one or more atoms have been blown out of the - simulation box to a great distance. - -*Double precision is not supported on this accelerator* - Self-explanatory - *Dump atom/gz only writes compressed files* The dump atom/gz output file name must have a .gz suffix. -*Dump cfg arguments can not mix xs\|ys\|zs with xsu\|ysu\|zsu* - Self-explanatory. - *Dump cfg arguments must start with 'mass type xs ys zs' or 'mass type xsu ysu zsu'* This is a requirement of the CFG output format. See the dump cfg doc page for more details. @@ -2883,30 +1713,6 @@ Doc page with :doc:`WARNING messages ` The fix must produce per-atom quantities on timesteps that dump custom needs them. -*Dump custom compute does not calculate per-atom array* - Self-explanatory. - -*Dump custom compute does not calculate per-atom vector* - Self-explanatory. - -*Dump custom compute does not compute per-atom info* - Self-explanatory. - -*Dump custom compute vector is accessed out-of-range* - Self-explanatory. - -*Dump custom fix does not compute per-atom array* - Self-explanatory. - -*Dump custom fix does not compute per-atom info* - Self-explanatory. - -*Dump custom fix does not compute per-atom vector* - Self-explanatory. - -*Dump custom fix vector is accessed out-of-range* - Self-explanatory. - *Dump custom variable is not atom-style variable* Only atom-style variables generate per-atom quantities, needed for dump output. @@ -2927,132 +1733,36 @@ Doc page with :doc:`WARNING messages ` This is because a % signifies one file per processor and MPI-IO creates one large file for all processors. -*Dump file does not contain requested snapshot* - Self-explanatory. - -*Dump file is incorrectly formatted* - Self-explanatory. - -*Dump image body yes requires atom style body* - Self-explanatory. - -*Dump image bond not allowed with no bond types* - Self-explanatory. - -*Dump image cannot perform sorting* - Self-explanatory. - -*Dump image line requires atom style line* - Self-explanatory. - *Dump image requires one snapshot per file* Use a "\*" in the filename. -*Dump image tri requires atom style tri* - Self-explanatory. - *Dump local and fix not computed at compatible times* The fix must produce per-atom quantities on timesteps that dump local needs them. -*Dump local attributes contain no compute or fix* - Self-explanatory. - *Dump local cannot sort by atom ID* This is because dump local does not really dump per-atom info. -*Dump local compute does not calculate local array* - Self-explanatory. - -*Dump local compute does not calculate local vector* - Self-explanatory. - -*Dump local compute does not compute local info* - Self-explanatory. - -*Dump local compute vector is accessed out-of-range* - Self-explanatory. - *Dump local count is not consistent across input fields* Every column of output must be the same length. -*Dump local fix does not compute local array* - Self-explanatory. - -*Dump local fix does not compute local info* - Self-explanatory. - -*Dump local fix does not compute local vector* - Self-explanatory. - -*Dump local fix vector is accessed out-of-range* - Self-explanatory. - -*Dump modify bcolor not allowed with no bond types* - Self-explanatory. - -*Dump modify bdiam not allowed with no bond types* - Self-explanatory. - -*Dump modify compute ID does not compute per-atom array* - Self-explanatory. - -*Dump modify compute ID does not compute per-atom info* - Self-explanatory. - -*Dump modify compute ID does not compute per-atom vector* - Self-explanatory. - -*Dump modify compute ID vector is not large enough* - Self-explanatory. - *Dump modify element names do not match atom types* Number of element names must equal number of atom types. -*Dump modify fix ID does not compute per-atom array* - Self-explanatory. - -*Dump modify fix ID does not compute per-atom info* - Self-explanatory. - -*Dump modify fix ID does not compute per-atom vector* - Self-explanatory. - -*Dump modify fix ID vector is not large enough* - Self-explanatory. - -*Dump modify variable is not atom-style variable* - Self-explanatory. - -*Dump sort column is invalid* - Self-explanatory. - *Dump xtc requires sorting by atom ID* Use the dump_modify sort command to enable this. *Dump xyz/gz only writes compressed files* The dump xyz/gz output file name must have a .gz suffix. -*Dump_modify buffer yes not allowed for this style* - Self-explanatory. - *Dump_modify format string is too short* There are more fields to be dumped in a line of output than your format string specifies. -*Dump_modify region ID does not exist* - Self-explanatory. - *Dumping an atom property that is not allocated* The chosen atom style does not define the per-atom quantity being dumped. -*Duplicate atom IDs exist* - Self-explanatory. - -*Duplicate fields in read_dump command* - Self-explanatory. - *Duplicate particle in PeriDynamic bond - simulation box is too small* This is likely because your box length is shorter than 2 times the bond length. @@ -3067,20 +1777,9 @@ Doc page with :doc:`WARNING messages ` There is no variable syntax that uses empty brackets. Check the variable doc page. -*Energy was not tallied on needed timestep* - You are using a thermo keyword that requires potentials to - have tallied energy, but they did not on this timestep. See the - variable page for ideas on how to make this work. - -*Epsilon or sigma reference not set by pair style in PPPMDisp* - Self-explanatory. - *Epsilon or sigma reference not set by pair style in ewald/n* The pair style is not providing the needed epsilon or sigma values. -*Error in MEAM parameter file: keyword %s (further information)* - Self-explanatory. Check the parameter file. - *Error in vdw spline: inner radius > outer radius* A pre-tabulated spline is invalid. Likely a problem with the potential parameters. @@ -3118,57 +1817,9 @@ Doc page with :doc:`WARNING messages ` *File variable could not read value* Check the file assigned to the variable. -*Final box dimension due to fix deform is < 0.0* - Self-explanatory. - *Fix %s does not allow use of dynamic group* Dynamic groups have not yet been enabled for this fix. -*Fix ID for compute chunk/atom does not exist* - Self-explanatory. - -*Fix ID for compute erotate/rigid does not exist* - Self-explanatory. - -*Fix ID for compute ke/rigid does not exist* - Self-explanatory. - -*Fix ID for compute reduce does not exist* - Self-explanatory. - -*Fix ID for compute slice does not exist* - Self-explanatory. - -*Fix ID for fix ave/atom does not exist* - Self-explanatory. - -*Fix ID for fix ave/chunk does not exist* - Self-explanatory. - -*Fix ID for fix ave/correlate does not exist* - Self-explanatory. - -*Fix ID for fix ave/histo does not exist* - Self-explanatory. - -*Fix ID for fix ave/time does not exist* - Self-explanatory. - -*Fix ID for fix store/state does not exist* - Self-explanatory - -*Fix ID for fix vector does not exist* - Self-explanatory. - -*Fix ID for read_data does not exist* - Self-explanatory. - -*Fix ID for velocity does not exist* - Self-explanatory. - -*Fix ID must be alphanumeric or underscore characters* - Self-explanatory. - *Fix SRD: bad bin assignment for SRD advection* Something has gone wrong in your SRD model; try using more conservative settings. @@ -3191,12 +1842,6 @@ Doc page with :doc:`WARNING messages ` *Fix adapt interface to this pair style not supported* New coding for the pair style would need to be done. -*Fix adapt kspace style does not exist* - Self-explanatory. - -*Fix adapt pair style does not exist* - Self-explanatory - *Fix adapt pair style param not supported* The pair style does not know about the parameter you specified. @@ -3206,30 +1851,15 @@ Doc page with :doc:`WARNING messages ` *Fix adapt requires atom attribute diameter* The atom style being used does not specify an atom diameter. -*Fix adapt type pair range is not valid for pair hybrid sub-style* - Self-explanatory. - *Fix append/atoms requires a lattice be defined* Use the lattice command for this purpose. -*Fix ave/atom compute array is accessed out-of-range* - Self-explanatory. - -*Fix ave/atom compute does not calculate a per-atom array* - Self-explanatory. - *Fix ave/atom compute does not calculate a per-atom vector* A compute used by fix ave/atom must generate per-atom values. *Fix ave/atom compute does not calculate per-atom values* A compute used by fix ave/atom must generate per-atom values. -*Fix ave/atom fix array is accessed out-of-range* - Self-explanatory. - -*Fix ave/atom fix does not calculate a per-atom array* - Self-explanatory. - *Fix ave/atom fix does not calculate a per-atom vector* A fix used by fix ave/atom must generate per-atom values. @@ -3239,145 +1869,13 @@ Doc page with :doc:`WARNING messages ` *Fix ave/atom variable is not atom-style variable* A variable used by fix ave/atom must generate per-atom values. -*Fix ave/chunk compute does not calculate a per-atom array* - Self-explanatory. - -*Fix ave/chunk compute does not calculate a per-atom vector* - Self-explanatory. - -*Fix ave/chunk compute does not calculate per-atom values* - Self-explanatory. - -*Fix ave/chunk compute vector is accessed out-of-range* - Self-explanatory. - *Fix ave/chunk does not use chunk/atom compute* The specified compute is not for a compute chunk/atom command. -*Fix ave/chunk fix does not calculate a per-atom array* - Self-explanatory. - -*Fix ave/chunk fix does not calculate a per-atom vector* - Self-explanatory. - -*Fix ave/chunk fix does not calculate per-atom values* - Self-explanatory. - -*Fix ave/chunk fix vector is accessed out-of-range* - Self-explanatory. - -*Fix ave/chunk variable is not atom-style variable* - Self-explanatory. - -*Fix ave/correlate compute does not calculate a scalar* - Self-explanatory. - -*Fix ave/correlate compute does not calculate a vector* - Self-explanatory. - -*Fix ave/correlate compute vector is accessed out-of-range* - The index for the vector is out of bounds. - -*Fix ave/correlate fix does not calculate a scalar* - Self-explanatory. - -*Fix ave/correlate fix does not calculate a vector* - Self-explanatory. - -*Fix ave/correlate fix vector is accessed out-of-range* - The index for the vector is out of bounds. - -*Fix ave/correlate variable is not equal-style variable* - Self-explanatory. - -*Fix ave/histo cannot input local values in scalar mode* - Self-explanatory. - -*Fix ave/histo cannot input per-atom values in scalar mode* - Self-explanatory. - -*Fix ave/histo compute array is accessed out-of-range* - Self-explanatory. - -*Fix ave/histo compute does not calculate a global array* - Self-explanatory. - -*Fix ave/histo compute does not calculate a global scalar* - Self-explanatory. - -*Fix ave/histo compute does not calculate a global vector* - Self-explanatory. - -*Fix ave/histo compute does not calculate a local array* - Self-explanatory. - -*Fix ave/histo compute does not calculate a local vector* - Self-explanatory. - -*Fix ave/histo compute does not calculate a per-atom array* - Self-explanatory. - -*Fix ave/histo compute does not calculate a per-atom vector* - Self-explanatory. - -*Fix ave/histo compute does not calculate local values* - Self-explanatory. - -*Fix ave/histo compute does not calculate per-atom values* - Self-explanatory. - -*Fix ave/histo compute vector is accessed out-of-range* - Self-explanatory. - -*Fix ave/histo fix array is accessed out-of-range* - Self-explanatory. - -*Fix ave/histo fix does not calculate a global array* - Self-explanatory. - -*Fix ave/histo fix does not calculate a global scalar* - Self-explanatory. - -*Fix ave/histo fix does not calculate a global vector* - Self-explanatory. - -*Fix ave/histo fix does not calculate a local array* - Self-explanatory. - -*Fix ave/histo fix does not calculate a local vector* - Self-explanatory. - -*Fix ave/histo fix does not calculate a per-atom array* - Self-explanatory. - -*Fix ave/histo fix does not calculate a per-atom vector* - Self-explanatory. - -*Fix ave/histo fix does not calculate local values* - Self-explanatory. - -*Fix ave/histo fix does not calculate per-atom values* - Self-explanatory. - -*Fix ave/histo fix vector is accessed out-of-range* - Self-explanatory. - -*Fix ave/histo input is invalid compute* - Self-explanatory. - -*Fix ave/histo input is invalid fix* - Self-explanatory. - -*Fix ave/histo input is invalid variable* - Self-explanatory. - *Fix ave/histo inputs are not all global, peratom, or local* All inputs in a single fix ave/histo command must be of the same style. -*Fix ave/histo/weight value and weight vector lengths do not match* - Self-explanatory. - *Fix ave/time cannot set output array intensive/extensive from these inputs* One of more of the vector inputs has individual elements which are flagged as intensive or extensive. Such an input cannot be flagged as @@ -3386,48 +1884,6 @@ Doc page with :doc:`WARNING messages ` *Fix ave/time cannot use variable with vector mode* Variables produce scalar values. -*Fix ave/time columns are inconsistent lengths* - Self-explanatory. - -*Fix ave/time compute array is accessed out-of-range* - An index for the array is out of bounds. - -*Fix ave/time compute does not calculate a scalar* - Self-explanatory. - -*Fix ave/time compute does not calculate a vector* - Self-explanatory. - -*Fix ave/time compute does not calculate an array* - Self-explanatory. - -*Fix ave/time compute vector is accessed out-of-range* - The index for the vector is out of bounds. - -*Fix ave/time fix array cannot be variable length* - Self-explanatory. - -*Fix ave/time fix array is accessed out-of-range* - An index for the array is out of bounds. - -*Fix ave/time fix does not calculate a scalar* - Self-explanatory. - -*Fix ave/time fix does not calculate a vector* - Self-explanatory. - -*Fix ave/time fix does not calculate an array* - Self-explanatory. - -*Fix ave/time fix vector cannot be variable length* - Self-explanatory. - -*Fix ave/time fix vector is accessed out-of-range* - The index for the vector is out of bounds. - -*Fix ave/time variable is not equal-style variable* - Self-explanatory. - *Fix balance rcb cannot be used with comm_style brick* Comm_style tiled must be used instead. @@ -3439,19 +1895,10 @@ Doc page with :doc:`WARNING messages ` acquire needed info, The comm_modify cutoff command can be used to extend the communication range. -*Fix bond/create angle type is invalid* - Self-explanatory. - *Fix bond/create cutoff is longer than pairwise cutoff* This is not allowed because bond creation is done using the pairwise neighbor list. -*Fix bond/create dihedral type is invalid* - Self-explanatory. - -*Fix bond/create improper type is invalid* - Self-explanatory. - *Fix bond/create induced too many angles/dihedrals/impropers per atom* See the read_data command for info on using the "extra/angle/per/atom", (or dihedral, improper) keywords to allow for additional @@ -3498,15 +1945,6 @@ Doc page with :doc:`WARNING messages ` comm_modify cutoff command can be used to extend the communication range. -*Fix bond/react: A deleted atom cannot remain bonded to an atom that is not deleted* - Self-explanatory. - -*Fix bond/react: First neighbors of chiral atoms must be of mutually different types* - Self-explanatory. - -*Fix bond/react: Chiral atoms must have exactly four first neighbors* - Self-explanatory. - *Fix bond/react: Molecule template 'Coords' section required for chiralIDs keyword* The coordinates of atoms in the pre-reacted template are used to determine chirality. @@ -3524,12 +1962,6 @@ Doc page with :doc:`WARNING messages ` *Fix bond/swap cannot use dihedral or improper styles* These styles cannot be defined when using this fix. -*Fix bond/swap requires pair and bond styles* - Self-explanatory. - -*Fix bond/swap requires special_bonds = 0,1,1* - Self-explanatory. - *Fix box/relax generated negative box length* The pressure being applied is likely too large. Try applying it incrementally, to build to the high pressure. @@ -3555,12 +1987,6 @@ Doc page with :doc:`WARNING messages ` *Fix deform volume setting is invalid* Cannot use volume style unless other dimensions are being controlled. -*Fix deposit and fix rigid/small not using same molecule template ID* - Self-explanatory. - -*Fix deposit and fix shake not using same molecule template ID* - Self-explanatory. - *Fix deposit molecule must have atom types* The defined molecule does not specify atom types. @@ -3578,9 +2004,6 @@ Doc page with :doc:`WARNING messages ` Not all regions represent bounded volumes. You cannot use such a region with the fix deposit command. -*Fix deposit shake fix does not exist* - Self-explanatory. - *Fix efield requires atom attribute q or mu* The atom style defined does not have this attribute. @@ -3628,28 +2051,16 @@ Doc page with :doc:`WARNING messages ` *Fix freeze requires atom attribute torque* The atom style defined does not have this attribute. -*Fix gcmc and fix shake not using same molecule template ID* - Self-explanatory. - -*Fix gcmc atom has charge, but atom style does not* - Self-explanatory. - *Fix gcmc cannot exchange individual atoms belonging to a molecule* This is an error since you should not delete only one atom of a molecule. The user has specified atomic (non-molecular) gas exchanges, but an atom belonging to a molecule could be deleted. -*Fix gcmc does not (yet) work with atom_style template* - Self-explanatory. - *Fix gcmc molecule command requires that atoms have molecule attributes* Should not choose the gcmc molecule feature if no molecules are being simulated. The general molecule flag is off, but gcmc's molecule flag is on. -*Fix gcmc molecule has charges, but atom style does not* - Self-explanatory. - *Fix gcmc molecule must have atom types* The defined molecule does not specify atom types. @@ -3676,39 +2087,6 @@ Doc page with :doc:`WARNING messages ` Not all regions represent bounded volumes. You cannot use such a region with the fix gcmc command. -*Fix gcmc region extends outside simulation box* - Self-explanatory. - -*Fix gcmc shake fix does not exist* - Self-explanatory. - -*Fix gld c coefficients must be >= 0* - Self-explanatory. - -*Fix gld needs more prony series coefficients* - Self-explanatory. - -*Fix gld prony terms must be > 0* - Self-explanatory. - -*Fix gld series type must be pprony for now* - Self-explanatory. - -*Fix gld start temperature must be >= 0* - Self-explanatory. - -*Fix gld stop temperature must be >= 0* - Self-explanatory. - -*Fix gld tau coefficients must be > 0* - Self-explanatory. - -*Fix halt variable is not equal-style variable* - Self-explanatory. - -*Fix heat group has no atoms* - Self-explanatory. - *Fix heat kinetic energy of an atom went negative* This will cause the velocity rescaling about to be performed by fix heat to be invalid. @@ -3724,69 +2102,24 @@ Doc page with :doc:`WARNING messages ` *Fix langevin angmom is not yet implemented with kokkos* This option is not yet available. -*Fix langevin angmom requires atom style ellipsoid* - Self-explanatory. - *Fix langevin angmom requires extended particles* This fix option cannot be used with point particles. -*Fix langevin gjf and respa are not compatible* - Self-explanatory. - *Fix langevin gjf cannot have period equal to dt/2* If the period is equal to dt/2 then division by zero will happen. -*Fix langevin gjf should come before fix nve* - Self-explanatory. - *Fix langevin gjf with tbias is not yet implemented with kokkos* This option is not yet available. *Fix langevin omega is not yet implemented with kokkos* This option is not yet available. -*Fix langevin omega requires atom style sphere* - Self-explanatory. - *Fix langevin omega requires extended particles* One of the particles has radius 0.0. *Fix langevin period must be > 0.0* The time window for temperature relaxation must be > 0 -*Fix langevin variable returned negative temperature* - Self-explanatory. - -*Fix momentum group has no atoms* - Self-explanatory. - -*Fix move cannot define z or vz variable for 2d problem* - Self-explanatory. - -*Fix move cannot rotate aroung non z-axis for 2d problem* - Self-explanatory. - -*Fix move cannot set linear z motion for 2d problem* - Self-explanatory. - -*Fix move cannot set wiggle z motion for 2d problem* - Self-explanatory. - -*Fix msst compute ID does not compute potential energy* - Self-explanatory. - -*Fix msst compute ID does not compute pressure* - Self-explanatory. - -*Fix msst compute ID does not compute temperature* - Self-explanatory. - -*Fix msst requires a periodic box* - Self-explanatory. - -*Fix msst tscale must satisfy 0 <= tscale < 1* - Self-explanatory. - *Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state* Self-explanatory. The change in the box tilt is too extreme on a short timescale. @@ -3806,61 +2139,22 @@ Doc page with :doc:`WARNING messages ` *Fix nve/asphere requires extended particles* This fix can only be used for particles with a shape setting. -*Fix nve/asphere/noforce requires atom style ellipsoid* - Self-explanatory. - *Fix nve/asphere/noforce requires extended particles* One of the particles is not an ellipsoid. -*Fix nve/body requires atom style body* - Self-explanatory. - *Fix nve/body requires bodies* This fix can only be used for particles that are bodies. -*Fix nve/line can only be used for 2d simulations* - Self-explanatory. - -*Fix nve/line requires atom style line* - Self-explanatory. - -*Fix nve/line requires line particles* - Self-explanatory. - *Fix nve/sphere dipole requires atom attribute mu* An atom style with this attribute is needed. -*Fix nve/sphere requires atom style sphere* - Self-explanatory. - *Fix nve/sphere requires extended particles* This fix can only be used for particles of a finite size. -*Fix nve/tri can only be used for 3d simulations* - Self-explanatory. - -*Fix nve/tri requires atom style tri* - Self-explanatory. - -*Fix nve/tri requires tri particles* - Self-explanatory. - *Fix nvt/nph/npt asphere requires extended particles* The shape setting for a particle in the fix group has shape = 0.0, which means it is a point particle. -*Fix nvt/nph/npt body requires bodies* - Self-explanatory. - -*Fix nvt/nph/npt sphere requires atom style sphere* - Self-explanatory. - -*Fix nvt/npt/nph damping parameters must be > 0.0* - Self-explanatory. - -*Fix nvt/npt/nph dilate group ID does not exist* - Self-explanatory. - *Fix nvt/sphere requires extended particles* This fix can only be used for particles of a finite size. @@ -3879,15 +2173,6 @@ Doc page with :doc:`WARNING messages ` *Fix peri neigh does not exist* Somehow a fix that the pair style defines has been deleted. -*Fix pour and fix rigid/small not using same molecule template ID* - Self-explanatory. - -*Fix pour and fix shake not using same molecule template ID* - Self-explanatory. - -*Fix pour insertion count per timestep is 0* - Self-explanatory. - *Fix pour molecule must have atom types* The defined molecule does not specify atom types. @@ -3898,12 +2183,6 @@ Doc page with :doc:`WARNING messages ` When using atom_style template, you cannot pour molecules that are not in that template. -*Fix pour polydisperse fractions do not sum to 1.0* - Self-explanatory. - -*Fix pour region ID does not exist* - Self-explanatory. - *Fix pour region cannot be dynamic* Only static regions can be used with fix pour. @@ -3914,186 +2193,48 @@ Doc page with :doc:`WARNING messages ` *Fix pour requires atom attributes radius, rmass* The atom style defined does not have these attributes. -*Fix pour rigid fix does not exist* - Self-explanatory. - -*Fix pour shake fix does not exist* - Self-explanatory. - -*Fix press/berendsen damping parameters must be > 0.0* - Self-explanatory. - -*Fix property/atom cannot specify mol twice* - Self-explanatory. - -*Fix property/atom cannot specify q twice* - Self-explanatory. - -*Fix property/atom mol when atom_style already has molecule attribute* - Self-explanatory. - -*Fix property/atom q when atom_style already has charge attribute* - Self-explanatory. - *Fix property/atom vector name already exists* The name for an integer or floating-point vector must be unique. -*Fix qeq has negative upper Taper radius cutoff* - Self-explanatory. - -*Fix qeq/comb group has no atoms* - Self-explanatory. - *Fix qeq/comb requires atom attribute q* An atom style with charge must be used to perform charge equilibration. -*Fix qeq/dynamic group has no atoms* - Self-explanatory. - -*Fix qeq/dynamic requires atom attribute q* - Self-explanatory. - -*Fix qeq/fire group has no atoms* - Self-explanatory. - -*Fix qeq/fire requires atom attribute q* - Self-explanatory. - -*Fix qeq/point group has no atoms* - Self-explanatory. - *Fix qeq/point has insufficient QEq matrix size* Occurs when number of neighbor atoms for an atom increased too much during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and re-compile. -*Fix qeq/point requires atom attribute q* - Self-explanatory. - -*Fix qeq/shielded group has no atoms* - Self-explanatory. - *Fix qeq/shielded has insufficient QEq matrix size* Occurs when number of neighbor atoms for an atom increased too much during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and re-compile. -*Fix qeq/shielded requires atom attribute q* - Self-explanatory. - *Fix qeq/slater could not extract params from pair coul/streitz* This should not happen unless pair coul/streitz has been altered. -*Fix qeq/slater group has no atoms* - Self-explanatory. - *Fix qeq/slater has insufficient QEq matrix size* Occurs when number of neighbor atoms for an atom increased too much during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and re-compile. -*Fix qeq/slater requires atom attribute q* - Self-explanatory. - *Fix reax/bonds numbonds > nsbmax_most* The limit of the number of bonds expected by the ReaxFF force field was exceeded. -*Fix recenter group has no atoms* - Self-explanatory. - -*Fix restrain requires an atom map, see atom_modify* - Self-explanatory. - *Fix rigid atom has non-zero image flag in a non-periodic dimension* Image flags for non-periodic dimensions should not be set. -*Fix rigid file has no lines* - Self-explanatory. - -*Fix rigid langevin period must be > 0.0* - Self-explanatory. - -*Fix rigid molecule requires atom attribute molecule* - Self-explanatory. - -*Fix rigid npt/nph dilate group ID does not exist* - Self-explanatory. - *Fix rigid npt/nph does not yet allow triclinic box* This is a current restriction in LAMMPS. -*Fix rigid npt/nph period must be > 0.0* - Self-explanatory. - -*Fix rigid npt/small t_chain should not be less than 1* - Self-explanatory. - -*Fix rigid npt/small t_order must be 3 or 5* - Self-explanatory. - -*Fix rigid nvt/npt/nph damping parameters must be > 0.0* - Self-explanatory. - -*Fix rigid nvt/small t_chain should not be less than 1* - Self-explanatory. - -*Fix rigid nvt/small t_iter should not be less than 1* - Self-explanatory. - -*Fix rigid nvt/small t_order must be 3 or 5* - Self-explanatory. - -*Fix rigid xy torque cannot be on for 2d simulation* - Self-explanatory. - -*Fix rigid z force cannot be on for 2d simulation* - Self-explanatory. - -*Fix rigid/npt period must be > 0.0* - Self-explanatory. - -*Fix rigid/npt temperature order must be 3 or 5* - Self-explanatory. - -*Fix rigid/npt/small period must be > 0.0* - Self-explanatory. - -*Fix rigid/nvt period must be > 0.0* - Self-explanatory. - -*Fix rigid/nvt temperature order must be 3 or 5* - Self-explanatory. - -*Fix rigid/nvt/small period must be > 0.0* - Self-explanatory. - *Fix rigid/small atom has non-zero image flag in a non-periodic dimension* Image flags for non-periodic dimensions should not be set. -*Fix rigid/small langevin period must be > 0.0* - Self-explanatory. - *Fix rigid/small molecule must have atom types* The defined molecule does not specify atom types. -*Fix rigid/small molecule must have coordinates* - The defined molecule does not specify coordinates. - -*Fix rigid/small npt/nph period must be > 0.0* - Self-explanatory. - -*Fix rigid/small nvt/npt/nph damping parameters must be > 0.0* - Self-explanatory. - -*Fix rigid/small nvt/npt/nph dilate group ID does not exist* - Self-explanatory. - -*Fix rigid/small requires an atom map, see atom_modify* - Self-explanatory. - -*Fix rigid/small requires atom attribute molecule* - Self-explanatory. +*Fix rigid/small molecule must have coordinates* + The defined molecule does not specify coordinates. *Fix rigid: Bad principal moments* The principal moments of inertia computed for a rigid body @@ -4106,9 +2247,6 @@ Doc page with :doc:`WARNING messages ` *Fix shake molecule template must have shake info* The defined molecule does not specify SHAKE information. -*Fix spring couple group ID does not exist* - Self-explanatory. - *Fix srd can only currently be used with comm_style brick* This is a current restriction in LAMMPS. @@ -4119,18 +2257,9 @@ Doc page with :doc:`WARNING messages ` This is because the SRD collisions will impart torque to the solute particles. -*Fix srd requires SRD particles all have same mass* - Self-explanatory. - *Fix srd requires ghost atoms store velocity* Use the comm_modify vel yes command to enable this. -*Fix srd requires newton pair on* - Self-explanatory. - -*Fix store/state compute array is accessed out-of-range* - Self-explanatory. - *Fix store/state compute does not calculate a per-atom array* The compute calculates a per-atom vector. @@ -4141,9 +2270,6 @@ Doc page with :doc:`WARNING messages ` Computes that calculate global or local quantities cannot be used with fix store/state. -*Fix store/state fix array is accessed out-of-range* - Self-explanatory. - *Fix store/state fix does not calculate a per-atom array* The fix calculates a per-atom vector. @@ -4154,71 +2280,20 @@ Doc page with :doc:`WARNING messages ` Fixes that calculate global or local quantities cannot be used with fix store/state. -*Fix store/state for atom property that is not allocated* - Self-explanatory. - *Fix store/state variable is not atom-style variable* Only atom-style variables calculate per-atom quantities. -*Fix temp/berendsen period must be > 0.0* - Self-explanatory. - -*Fix temp/berendsen variable returned negative temperature* - Self-explanatory. - *Fix temp/csld is not compatible with fix rattle or fix shake* These two commands cannot currently be used together with fix temp/csld. -*Fix temp/csld variable returned negative temperature* - Self-explanatory. - -*Fix temp/csvr variable returned negative temperature* - Self-explanatory. - -*Fix temp/rescale variable returned negative temperature* - Self-explanatory. - -*Fix tfmc displacement length must be > 0* - Self-explanatory. - *Fix tfmc is not compatible with fix shake* These two commands cannot currently be used together. -*Fix tfmc temperature must be > 0* - Self-explanatory. - -*Fix thermal/conductivity swap value must be positive* - Self-explanatory. - *Fix tmd must come after integration fixes* Any fix tmd command must appear in the input script after all time integration fixes (nve, nvt, npt). See the fix tmd documentation for details. -*Fix ttm electron temperatures must be > 0.0* - Self-explanatory. - -*Fix ttm electronic_density must be > 0.0* - Self-explanatory. - -*Fix ttm electronic_specific_heat must be > 0.0* - Self-explanatory. - -*Fix ttm electronic_thermal_conductivity must be >= 0.0* - Self-explanatory. - -*Fix ttm gamma_p must be > 0.0* - Self-explanatory. - -*Fix ttm gamma_s must be >= 0.0* - Self-explanatory. - -*Fix ttm number of nodes must be > 0* - Self-explanatory. - -*Fix ttm v_0 must be >= 0.0* - Self-explanatory. - *Fix used in compute chunk/atom not computed at compatible time* The chunk/atom compute cannot query the output of the fix on a timestep it is needed. @@ -4235,39 +2310,6 @@ Doc page with :doc:`WARNING messages ` The inputs to the command have conflicting intensive/extensive attributes. You need to use more than one fix vector command. -*Fix vector compute does not calculate a scalar* - Self-explanatory. - -*Fix vector compute does not calculate a vector* - Self-explanatory. - -*Fix vector compute vector is accessed out-of-range* - Self-explanatory. - -*Fix vector fix does not calculate a scalar* - Self-explanatory. - -*Fix vector fix does not calculate a vector* - Self-explanatory. - -*Fix vector fix vector is accessed out-of-range* - Self-explanatory. - -*Fix vector variable is not equal-style variable* - Self-explanatory. - -*Fix viscosity swap value must be positive* - Self-explanatory. - -*Fix viscosity vtarget value must be positive* - Self-explanatory. - -*Fix wall cutoff <= 0.0* - Self-explanatory. - -*Fix wall/colloid requires atom style sphere* - Self-explanatory. - *Fix wall/colloid requires extended particles* One of the particles has radius 0.0. @@ -4275,21 +2317,12 @@ Doc page with :doc:`WARNING messages ` Must use a granular pair style to define the parameters needed for this fix. -*Fix wall/gran requires atom style sphere* - Self-explanatory. - *Fix wall/piston command only available at zlo* The face keyword must be zlo. -*Fix wall/region colloid requires atom style sphere* - Self-explanatory. - *Fix wall/region colloid requires extended particles* One of the particles has radius 0.0. -*Fix wall/region cutoff <= 0.0* - Self-explanatory. - *Fix_modify pressure ID does not compute pressure* The compute ID assigned to the fix must compute pressure. @@ -4303,12 +2336,6 @@ Doc page with :doc:`WARNING messages ` *Found no restart file matching pattern* When using a "\*" in the restart file name, no matching file was found. -*GPU library not compiled for this accelerator* - Self-explanatory. - -*GPU package does not (yet) work with atom_style template* - Self-explanatory. - *GPU particle split must be set to 1 for this pair style.* For this pair style, you cannot run part of the force calculation on the host. See the package command. @@ -4325,21 +2352,12 @@ Doc page with :doc:`WARNING messages ` *Gravity changed since fix pour was created* The gravity vector defined by fix gravity must be static. -*Gravity must point in -y to use with fix pour in 2d* - Self-explanatory. - -*Gravity must point in -z to use with fix pour in 3d* - Self-explanatory. - *Grmask function in equal-style variable formula* Grmask is per-atom operation. *Group ID does not exist* A group ID used in the group command does not exist. -*Group ID in variable formula does not exist* - Self-explanatory. - *Group all cannot be made dynamic* This operation is not allowed. @@ -4347,15 +2365,6 @@ Doc page with :doc:`WARNING messages ` The group command cannot be used before a read_data, read_restart, or create_box command. -*Group dynamic cannot reference itself* - Self-explanatory. - -*Group dynamic parent group cannot be dynamic* - Self-explanatory. - -*Group dynamic parent group does not exist* - Self-explanatory. - *Group region ID does not exist* A region ID used in the group command does not exist. @@ -4388,19 +2397,10 @@ Doc page with :doc:`WARNING messages ` One or more of the coefficients defined in the potential file is invalid. -*Illegal compute voronoi/atom command (occupation and (surface or edges))* - Self-explanatory. - *Illegal coul/streitz parameter* One or more of the coefficients defined in the potential file is invalid. -*Illegal dump_modify sfactor value (must be > 0.0)* - Self-explanatory. - -*Illegal dump_modify tfactor value (must be > 0.0)* - Self-explanatory. - *Illegal fix gcmc gas mass <= 0* The computed mass of the designated gas molecule or atom type was less than or equal to zero. @@ -4411,9 +2411,6 @@ Doc page with :doc:`WARNING messages ` *Illegal fix wall/piston velocity* The piston velocity must be positive. -*Illegal integrate style* - Self-explanatory. - *Illegal nb3b/harmonic parameter* One or more of the coefficients defined in the potential file is invalid. @@ -4462,18 +2459,6 @@ Doc page with :doc:`WARNING messages ` on a particular processor. The pairwise cutoff is too short or the atoms are too far apart to make a valid improper. -*Improper atoms %d %d %d %d missing on proc %d at step %ld* - One or more of 4 atoms needed to compute a particular improper are - missing on this processor. Typically this is because the pairwise - cutoff is set too short or the improper has blown apart and an atom is - too far away. - -*Improper atoms missing on proc %d at step %ld* - One or more of 4 atoms needed to compute a particular improper are - missing on this processor. Typically this is because the pairwise - cutoff is set too short or the improper has blown apart and an atom is - too far away. - *Improper coeff for hybrid has invalid style* Improper style hybrid uses another improper style as one of its coefficients. The improper style used in the improper_coeff command @@ -4483,15 +2468,6 @@ Doc page with :doc:`WARNING messages ` No improper coefficients have been assigned in the data file or via the improper_coeff command. -*Improper style hybrid cannot have hybrid as an argument* - Self-explanatory. - -*Improper style hybrid cannot have none as an argument* - Self-explanatory. - -*Improper style hybrid cannot use same improper style twice* - Self-explanatory. - *Improper_coeff command before improper_style is defined* Coefficients cannot be set in the data file or via the improper_coeff command until an improper_style has been assigned. @@ -4554,24 +2530,6 @@ Doc page with :doc:`WARNING messages ` *Incorrect SNAP parameter file* The file cannot be parsed correctly, check its internal syntax. -*Incorrect args for angle coefficients* - Self-explanatory. Check the input script or data file. - -*Incorrect args for bond coefficients* - Self-explanatory. Check the input script or data file. - -*Incorrect args for dihedral coefficients* - Self-explanatory. Check the input script or data file. - -*Incorrect args for improper coefficients* - Self-explanatory. Check the input script or data file. - -*Incorrect args for pair coefficients* - Self-explanatory. Check the input script or data file. - -*Incorrect args in pair_style command* - Self-explanatory. - *Incorrect atom format in data file* Number of values per atom line in the data file is not consistent with the atom style. @@ -4610,10 +2568,6 @@ Doc page with :doc:`WARNING messages ` *Incorrect element names in EAM potential file* The element names in the EAM file do not match those requested. -*Incorrect format of ... section in data file* - Number or type of values per line in the given section of the data file - is not consistent with the requirements for this section. - *Incorrect format in COMB potential file* Incorrect number of words per line in the potential file. @@ -4650,49 +2604,25 @@ Doc page with :doc:`WARNING messages ` *Incorrect integer value in Bodies section of data file* See page for body style. -*Incorrect multiplicity arg for dihedral coefficients* - Self-explanatory. Check the input script or data file. - -*Incorrect number of elements in potential file* - Self-explanatory. - *Incorrect rigid body format in fix rigid file* The number of fields per line is not what expected. *Incorrect rigid body format in fix rigid/small file* The number of fields per line is not what expected. -*Incorrect sign arg for dihedral coefficients* - Self-explanatory. Check the input script or data file. - -*Incorrect table format check for element types* - Self-explanatory. - *Incorrect velocity format in data file* Each atom style defines a format for the Velocity section of the data file. The read-in lines do not match. -*Incorrect weight arg for dihedral coefficients* - Self-explanatory. Check the input script or data file. - -*Index between variable brackets must be positive* - Self-explanatory. - *Indexed per-atom vector in variable formula without atom map* Accessing a value from an atom vector requires the ability to lookup an atom index, which is provided by an atom map. An atom map does not exist (by default) for non-molecular problems. Using the atom_modify map command will force an atom map to be created. -*Initial temperatures not all set in fix ttm* - Self-explanatory. - *Input line quote not followed by white-space* An end quote must be followed by white-space. -*Insertion region extends outside simulation box* - Self-explanatory. - *Insufficient Jacobi rotations for POEMS body* Eigensolve for rigid body was not sufficiently accurate. @@ -4716,62 +2646,17 @@ Doc page with :doc:`WARNING messages ` *Internal error in atom_style body* This error should not occur. Contact the developers. -*Invalid -reorder N value* - Self-explanatory. - -*Invalid Angles section in molecule file* - Self-explanatory. - -*Invalid Bonds section in molecule file* - Self-explanatory. - -*Invalid Boolean syntax in if command* - Self-explanatory. - -*Invalid Charges section in molecule file* - Self-explanatory. - -*Invalid Coords section in molecule file* - Self-explanatory. - -*Invalid Diameters section in molecule file* - Self-explanatory. - -*Invalid Dihedrals section in molecule file* - Self-explanatory. - -*Invalid Impropers section in molecule file* - Self-explanatory. - -*Invalid Kokkos command-line args* - Self-explanatory. See Section 2.7 of the manual for details. - *Invalid LAMMPS restart file* The file does not appear to be a LAMMPS restart file since it does not contain the correct magic string at the beginning. -*Invalid Masses section in molecule file* - Self-explanatory. - *Invalid molecule ID in molecule file* Molecule ID must be a non-zero positive integer. -*Invalid Molecules section in molecule file* - Self-explanatory. - *Invalid REAX atom type* There is a mis-match between LAMMPS atom types and the elements listed in the ReaxFF force field file. -*Invalid Special Bond Counts section in molecule file* - Self-explanatory. - -*Invalid Types section in molecule file* - Self-explanatory. - -*Invalid angle count in molecule file* - Self-explanatory. - *Invalid angle table length* Length must be 2 or greater. @@ -4779,12 +2664,6 @@ Doc page with :doc:`WARNING messages ` Angle type must be positive integer and within range of specified angle types. -*Invalid angle type in Angles section of molecule file* - Self-explanatory. - -*Invalid angle type index for fix shake* - Self-explanatory. - *Invalid args for non-hybrid pair coefficients* "NULL" is only supported in pair_coeff calls when using pair hybrid @@ -4800,9 +2679,6 @@ Doc page with :doc:`WARNING messages ` Atom IDs must be positive integers and within range of defined atoms. -*Invalid atom ID in Angles section of molecule file* - Self-explanatory. - *Invalid atom ID in Atoms section of data file* Atom IDs must be positive integers. @@ -4814,9 +2690,6 @@ Doc page with :doc:`WARNING messages ` Atom IDs must be positive integers and within range of defined atoms. -*Invalid atom ID in Bonds section of molecule file* - Self-explanatory. - *Invalid atom ID in Bonus section of data file* Atom IDs must be positive integers and within range of defined atoms. @@ -4825,9 +2698,6 @@ Doc page with :doc:`WARNING messages ` Atom IDs must be positive integers and within range of defined atoms. -*Invalid atom ID in Fragments section of molecule file* - Self-explanatory. - *Invalid atom ID in Impropers section of data file* Atom IDs must be positive integers and within range of defined atoms. @@ -4836,15 +2706,6 @@ Doc page with :doc:`WARNING messages ` Atom IDs must be positive integers and within range of defined atoms. -*Invalid atom ID in dihedrals section of molecule file* - Self-explanatory. - -*Invalid atom ID in impropers section of molecule file* - Self-explanatory. - -*Invalid atom ID in variable file* - Self-explanatory. - *Invalid atom IDs in neb file* An ID in the file was not found in the system. @@ -4873,12 +2734,6 @@ Doc page with :doc:`WARNING messages ` *Invalid atom type in fix atom/swap command* The atom type specified in the atom/swap command does not exist. -*Invalid atom type in fix bond/create command* - Self-explanatory. - -*Invalid atom type in fix deposit command* - Self-explanatory. - *Invalid atom type in fix deposit mol command* The atom types in the defined molecule are added to the value specified in the create_atoms command, as an offset. The final value @@ -4888,9 +2743,6 @@ Doc page with :doc:`WARNING messages ` *Invalid atom type in fix gcmc command* The atom type specified in the gcmc command does not exist. -*Invalid atom type in fix pour command* - Self-explanatory. - *Invalid atom type in fix pour mol command* The atom types in the defined molecule are added to the value specified in the create_atoms command, as an offset. The final value @@ -4915,18 +2767,6 @@ Doc page with :doc:`WARNING messages ` *Invalid atom_style body command* No body style argument was provided. -*Invalid atom_style command* - Self-explanatory. - -*Invalid attribute in dump custom command* - Self-explanatory. - -*Invalid attribute in dump local command* - Self-explanatory. - -*Invalid attribute in dump modify command* - Self-explanatory. - *Invalid basis setting in create_atoms command* The basis index must be between 1 to N where N is the number of basis atoms in the lattice. The type index must be between 1 to N where N @@ -4946,9 +2786,6 @@ Doc page with :doc:`WARNING messages ` *Invalid body nparticle command* Arguments in atom-style command are not correct. -*Invalid bond count in molecule file* - Self-explanatory. - *Invalid bond table length* Length must be 2 or greater. @@ -4956,21 +2793,6 @@ Doc page with :doc:`WARNING messages ` Bond type must be positive integer and within range of specified bond types. -*Invalid bond type in Bonds section of molecule file* - Self-explanatory. - -*Invalid bond type in create_bonds command* - Self-explanatory. - -*Invalid bond type in fix bond/break command* - Self-explanatory. - -*Invalid bond type in fix bond/create command* - Self-explanatory. - -*Invalid bond type index for fix shake* - Self-explanatory. Check the fix shake command in the input script. - *Invalid coeffs for this dihedral style* Cannot set class 2 coeffs in data file for this dihedral style. @@ -5074,22 +2896,10 @@ Doc page with :doc:`WARNING messages ` *Invalid density in set command* Density must be > 0.0. -*Invalid diameter in set command* - Self-explanatory. - -*Invalid dihedral count in molecule file* - Self-explanatory. - *Invalid dihedral type in Dihedrals section of data file* Dihedral type must be positive integer and within range of specified dihedral types. -*Invalid dihedral type in dihedrals section of molecule file* - Self-explanatory. - -*Invalid dipole length in set command* - Self-explanatory. - *Invalid displace_atoms rotate axis for 2d* Axis must be in z direction. @@ -5129,15 +2939,9 @@ Doc page with :doc:`WARNING messages ` *Invalid dump_modify threshold operator* Operator keyword used for threshold specification in not recognized. -*Invalid entry in -reorder file* - Self-explanatory. - *Invalid fix ID in variable formula* The fix is not recognized. -*Invalid fix ave/time off column* - Self-explanatory. - *Invalid fix box/relax command for a 2d simulation* Fix box/relax styles involving the z dimension cannot be used in a 2d simulation. @@ -5148,12 +2952,6 @@ Doc page with :doc:`WARNING messages ` *Invalid fix box/relax pressure settings* Settings for coupled dimensions must be the same. -*Invalid fix halt attribute* - Self-explanatory. - -*Invalid fix halt operator* - Self-explanatory. - *Invalid fix nvt/npt/nph command for a 2d simulation* Cannot control z dimension in a 2d model. @@ -5208,94 +3006,22 @@ Doc page with :doc:`WARNING messages ` *Invalid group function in variable formula* Group function is not recognized. -*Invalid group in comm_modify command* - Self-explanatory. - *Invalid image up vector* Up vector cannot be (0,0,0). *Invalid immediate variable* Syntax of immediate value is incorrect. -*Invalid improper count in molecule file* - Self-explanatory. - *Invalid improper type in Impropers section of data file* Improper type must be positive integer and within range of specified improper types. -*Invalid improper type in impropers section of molecule file* - Self-explanatory. - *Invalid index for non-body particles in compute body/local command* Only indices 1,2,3 can be used for non-body particles. -*Invalid index in compute body/local command* - Self-explanatory. - -*Invalid is_active() function in variable formula* - Self-explanatory. - -*Invalid is_available() function in variable formula* - Self-explanatory. - -*Invalid is_defined() function in variable formula* - Self-explanatory. - -*Invalid keyword in angle table parameters* - Self-explanatory. - -*Invalid keyword in bond table parameters* - Self-explanatory. - -*Invalid keyword in compute angle/local command* - Self-explanatory. - -*Invalid keyword in compute bond/local command* - Self-explanatory. - -*Invalid keyword in compute dihedral/local command* - Self-explanatory. - -*Invalid keyword in compute improper/local command* - Self-explanatory. - -*Invalid keyword in compute pair/local command* - Self-explanatory. - -*Invalid keyword in compute property/atom command* - Self-explanatory. - -*Invalid keyword in compute property/chunk command* - Self-explanatory. - -*Invalid keyword in compute property/local command* - Self-explanatory. - -*Invalid keyword in dump cfg command* - Self-explanatory. - *Invalid keyword in pair table parameters* Keyword used in list of table parameters is not recognized. -*Invalid length in set command* - Self-explanatory. - -*Invalid mass in set command* - Self-explanatory. - -*Invalid mass line in data file* - Self-explanatory. - -*Invalid mass value* - Self-explanatory. - -*Invalid math function in variable formula* - Self-explanatory. - -*Invalid math/group/special function in variable formula* - Self-explanatory. - *Invalid option in lattice command for non-custom style* Certain lattice keywords are not supported unless the lattice style is "custom". @@ -5336,9 +3062,6 @@ Doc page with :doc:`WARNING messages ` *Invalid random number seed in set command* Random number seed must be > 0. -*Invalid replace values in compute reduce* - Self-explanatory. - *Invalid rigid body ID in fix rigid file* The ID does not match the number of an existing ID of rigid bodies that are defined by the fix rigid command. @@ -5351,12 +3074,6 @@ Doc page with :doc:`WARNING messages ` The number of timesteps must fit in a 32-bit integer. If you want to run for more steps than this, perform multiple shorter runs. -*Invalid run command start/stop value* - Self-explanatory. - -*Invalid run command upto value* - Self-explanatory. - *Invalid seed for Marsaglia random # generator* The initial seed for this random number generator must be a positive integer less than or equal to 900 million. @@ -5365,45 +3082,9 @@ Doc page with :doc:`WARNING messages ` The initial seed for this random number generator must be a positive integer. -*Invalid shake angle type in molecule file* - Self-explanatory. - -*Invalid shake atom in molecule file* - Self-explanatory. - -*Invalid shake bond type in molecule file* - Self-explanatory. - -*Invalid shake flag in molecule file* - Self-explanatory. - -*Invalid shape in Ellipsoids section of data file* - Self-explanatory. - *Invalid shape in Triangles section of data file* Two or more of the triangle corners are duplicate points. -*Invalid shape in set command* - Self-explanatory. - -*Invalid shear direction for fix wall/gran* - Self-explanatory. - -*Invalid special atom index in molecule file* - Self-explanatory. - -*Invalid special function in variable formula* - Self-explanatory. - -*Invalid style in pair_write command* - Self-explanatory. Check the input script. - -*Invalid syntax in variable formula* - Self-explanatory. - -*Invalid t_event in prd command* - Self-explanatory. - *Invalid t_event in tad command* The value must be greater than 0. @@ -5415,9 +3096,6 @@ Doc page with :doc:`WARNING messages ` The template indices must be between 1 to N, where N is the number of molecules in the template. -*Invalid thermo keyword in variable formula* - The keyword is not recognized. - *Invalid threads_per_atom specified.* For 3-body potentials on the GPU, the threads_per_atom setting cannot be greater than 4 for NVIDIA GPUs. @@ -5469,9 +3147,6 @@ Doc page with :doc:`WARNING messages ` *Invalid variable evaluation in variable formula* A variable used in a formula could not be evaluated. -*Invalid variable in next command* - Self-explanatory. - *Invalid variable name* Variable name used in an input script line is invalid. @@ -5488,21 +3163,6 @@ Doc page with :doc:`WARNING messages ` *Invalid volume in set command* Volume must be > 0.0. -*Invalid wiggle direction for fix wall/gran* - Self-explanatory. - -*Invoked angle equil angle on angle style none* - Self-explanatory. - -*Invoked angle single on angle style none* - Self-explanatory. - -*Invoked bond equil distance on bond style none* - Self-explanatory. - -*Invoked bond single on bond style none* - Self-explanatory. - *Invoked pair single on pair style none* A command (e.g. a dump) attempted to invoke the single() function on a pair style none, which is illegal. You are probably attempting to @@ -5519,12 +3179,6 @@ Doc page with :doc:`WARNING messages ` Model. Please contact the OpenKIM database maintainers to verify and potentially correct this. -*KOKKOS package does not yet support comm_style tiled* - Self-explanatory. - -*KOKKOS package requires a kokkos enabled atom_style* - Self-explanatory. - *KSpace accuracy must be > 0* The kspace accuracy designated in the input must be greater than zero. @@ -5549,9 +3203,6 @@ Doc page with :doc:`WARNING messages ` Setting a kspace style requires that a pair style with matching long-range Coulombic or dispersion components be used. -*Keyword %s in MEAM parameter file not recognized* - Self-explanatory. - *Kokkos has been compiled for CUDA but no GPUs are requested* One or more GPUs must be used when Kokkos is compiled for CUDA. @@ -5565,39 +3216,18 @@ Doc page with :doc:`WARNING messages ` the required accuracy via *force/disp/real* as well as *force/disp/kspace* is set. -*Kspace style does not support compute group/group* - Self-explanatory. - -*Kspace style pppm/disp/tip4p requires newton on* - Self-explanatory. - -*Kspace style pppm/tip4p requires newton on* - Self-explanatory. - *Kspace style requires atom attribute q* The atom style defined does not have these attributes. -*Kspace_modify eigtol must be smaller than one* - Self-explanatory. - *LAMMPS is not built with Python embedded* This is done by including the PYTHON package before LAMMPS is built. This is required to use python-style variables. -*LAMMPS unit_style lj not supported by KIM models* - Self-explanatory. Check the input script or data file. - -*LJ6 off not supported in pair_style buck/long/coul/long* - Self-explanatory. - *Label map is incomplete: all types must be assigned a unique type label* For a given type-kind (atom types, bond types, etc.) to be written to the data file, all associated types must be assigned a type label, and each type label can be assigned to only one numeric type. -*Label wasn't found in input script* - Self-explanatory. - *Labelmap command before simulation box is defined* The labelmap command cannot be used before a read_data, read_restart, or create_box command. @@ -5625,19 +3255,9 @@ Doc page with :doc:`WARNING messages ` 2d simulation can use sq, sq2, or hex lattice. 3d simulation can use sc, bcc, or fcc lattice. -*Log of zero/negative value in variable formula* - Self-explanatory. - *Lost atoms via balance: original %ld current %ld* This should not occur. Report the problem to the developers. -*Lost atoms: original %ld current %ld* - Lost atoms are checked for each time thermo output is done. See the - thermo_modify lost command for options. Lost atoms usually indicate - bad dynamics, e.g. atoms have been blown far out of the simulation - box, or moved further than one processor's subdomain away before - reneighboring. - *MEAM library error %d* A call to the MEAM Fortran library returned an error. @@ -5678,9 +3298,6 @@ Doc page with :doc:`WARNING messages ` The minimize command cannot be used before a read_data, read_restart, or create_box command. -*Mismatched brackets in variable* - Self-explanatory. - *Mismatched compute in variable formula* A compute is referenced incorrectly or a compute that produces per-atom values is used in an equal-style variable formula. @@ -5697,52 +3314,10 @@ Doc page with :doc:`WARNING messages ` produces per-atom values is used in an equal-style variable formula. -*Modulo 0 in variable formula* - Self-explanatory. - *Molecule IDs too large for compute chunk/atom* The IDs must not be larger than can be stored in a 32-bit integer since chunk IDs are 32-bit integers. -*Molecule auto special bond generation overflow* - Counts exceed maxspecial setting for other atoms in system. - -*Molecule file has angles but no nangles setting* - Self-explanatory. - -*Molecule file has body params but no setting for them* - Self-explanatory. - -*Molecule file has bonds but no nbonds setting* - Self-explanatory. - -*Molecule file has dihedrals but no ndihedrals setting* - Self-explanatory. - -*Molecule file has fragments but no nfragments setting* - Self-explanatory. - -*Molecule file has impropers but no nimpropers setting* - Self-explanatory. - -*Molecule file has no Body Doubles section* - Self-explanatory. - -*Molecule file has no Body Integers section* - Self-explanatory. - -*Molecule file has no Fragments section* - Self-explanatory. - -*Molecule file has special flags but no bonds* - Self-explanatory. - -*Molecule file needs both Special Bond sections* - Self-explanatory. - -*Molecule file requires atom style body* - Self-explanatory. - *Molecule file shake flags not before shake atoms* The order of the two sections is important. @@ -5755,52 +3330,6 @@ Doc page with :doc:`WARNING messages ` *Molecule file special list does not match special count* The number of values in an atom's special list does not match count. -*Molecule file z center-of-mass must be 0.0 for 2d* - Self-explanatory. - -*Molecule file z coord must be 0.0 for 2d* - Self-explanatory. - -*Molecule natoms must be 1 for body particle* - Self-explanatory. - -*Molecule sizescale must be 1.0 for body particle* - Self-explanatory. - -*Molecule template ID for atom_style template does not exist* - Self-explanatory. - -*Molecule template ID for create_atoms does not exist* - Self-explanatory. - -*Molecule template ID for fix deposit does not exist* - Self-explanatory. - -*Molecule template ID for fix gcmc does not exist* - Self-explanatory. - -*Molecule template ID for fix pour does not exist* - Self-explanatory. - -*Molecule template ID for fix rigid/small does not exist* - Self-explanatory. - -*Molecule template ID for fix shake does not exist* - Self-explanatory. - -*Molecule template ID must be alphanumeric or underscore characters* - Self-explanatory. - -*Molecule topology/atom exceeds system topology/atom* - The number of bonds, angles, etc per-atom in the molecule exceeds the - system setting. See the create_box command for how to specify these - values. - -*Molecule topology type exceeds system topology type* - The number of bond, angle, etc types in the molecule exceeds the - system setting. See the create_box command for how to specify these - values. - *More than one fix deform* Only one fix deform can be defined at a time. @@ -5811,9 +3340,6 @@ Doc page with :doc:`WARNING messages ` *More than one fix shake* Only one fix shake can be defined. -*Mu not allowed when not using semi-grand in fix atom/swap command* - Self-explanatory. - *Must define angle_style before Angle Coeffs* Must use an angle_style command before reading a data file that defines Angle Coeffs. @@ -5874,9 +3400,6 @@ Doc page with :doc:`WARNING messages ` Cannot use the temper command with only one processor partition. Use the -partition command-line option. -*Must not have multiple fixes change box parameter ...* - Self-explanatory. - *Must read Angle Type Labels before Angles* An Angle Type Labels section of a data file must come before the Angles section. @@ -5941,21 +3464,6 @@ Doc page with :doc:`WARNING messages ` *Must specify a region in fix deposit* The region keyword must be specified with this fix. -*Must specify a region in fix pour* - Self-explanatory. - -*Must specify at least 2 types in fix atom/swap command* - Self-explanatory. - -*Must use 'kim_style init' command before simulation box is defined* - Self-explanatory. - -*Must use 'kim_style define' command after simulation box is defined* - Self-explanatory. - -*Must use 'kim_style init' command before 'kim_style define'* - Self-explanatory. - *Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM* The kspace scalar pressure option cannot (yet) be used with rRESPA. @@ -5979,22 +3487,10 @@ Doc page with :doc:`WARNING messages ` *Must use Kokkos half/thread or full neighbor list with threads or GPUs* Using Kokkos half-neighbor lists with threading is not allowed. -*Must use a block or cylinder region with fix pour* - Self-explanatory. - -*Must use a block region with fix pour for 2d simulations* - Self-explanatory. - *Must use a bond style with TIP4P potential* TIP4P potentials assume bond lengths in water are constrained by a fix shake command. -*Must use a molecular atom style with fix poems molecule* - Self-explanatory. - -*Must use a z-axis cylinder region with fix pour* - Self-explanatory. - *Must use an angle style with TIP4P potential* TIP4P potentials assume angles in water are constrained by a fix shake command. @@ -6002,12 +3498,6 @@ Doc page with :doc:`WARNING messages ` *Must use atom map style array with Kokkos* See the atom_modify map command. -*Must use atom style with molecule IDs with fix bond/swap* - Self-explanatory. - -*Must use pair_style comb or comb3 with fix qeq/comb* - Self-explanatory. - *Must use variable energy with fix addforce* Must define an energy variable when applying a dynamic force during minimization. @@ -6016,21 +3506,12 @@ Doc page with :doc:`WARNING messages ` You must define an energy when performing a minimization with a variable E-field. -*NEB command before simulation box is defined* - Self-explanatory. - *NEB requires damped dynamics minimizer* Use a different minimization style. -*NEB requires use of fix neb* - Self-explanatory. - *NL ramp in wall/piston only implemented in zlo for now* The ramp keyword can only be used for piston applied to face zlo. -*Need nswaptypes mu values in fix atom/swap command* - Self-explanatory. - *Needed bonus data not in data file* Some atom styles require bonus data. See the read_data page for details. @@ -6039,12 +3520,6 @@ Doc page with :doc:`WARNING messages ` The header of the data file indicated bonds, angles, etc would be included, but they are not present. -*Neigh_modify exclude molecule requires atom attribute molecule* - Self-explanatory. - -*Neigh_modify include group != atom_modify first group* - Self-explanatory. - *Neighbor delay must be 0 or multiple of every setting* The delay and every parameters set via the neigh_modify command are inconsistent. If the delay setting is non-zero, then it must be a @@ -6061,12 +3536,6 @@ Doc page with :doc:`WARNING messages ` *Neighbor multi not yet enabled for ghost neighbors* This is a current restriction within LAMMPS. -*Neighbor multi not yet enabled for granular* - Self-explanatory. - -*Neighbor multi not yet enabled for rRESPA* - Self-explanatory. - *Neighbor page size must be >= 10x the one atom setting* This is required to prevent wasting too much memory. @@ -6094,19 +3563,10 @@ Doc page with :doc:`WARNING messages ` *Next command must list all universe and uloop variables* This is to ensure they stay in sync. -*No Kspace style defined for compute group/group* - Self-explanatory. - *No OpenMP support compiled in* An OpenMP flag is set, but LAMMPS was not built with OpenMP support. -*No angle style is defined for compute angle/local* - Self-explanatory. - -*No angles allowed with this atom style* - Self-explanatory. - *No atoms in data file* The header of the data file indicated that atoms would be included, but they are not present. @@ -6114,52 +3574,16 @@ Doc page with :doc:`WARNING messages ` *No basis atoms in lattice* Basis atoms must be defined for lattice style user. -*No bodies allowed with this atom style* - Self-explanatory. Check data file. - -*No bond style is defined for compute bond/local* - Self-explanatory. - -*No bonds allowed with this atom style* - Self-explanatory. - -*No box information in dump. You have to use 'box no'* - Self-explanatory. - *No count or invalid atom count in molecule file* The number of atoms must be specified. -*No dihedral style is defined for compute dihedral/local* - Self-explanatory. - -*No dihedrals allowed with this atom style* - Self-explanatory. - *No dump custom arguments specified* The dump custom command requires that atom quantities be specified to output to dump file. -*No dump local arguments specified* - Self-explanatory. - -*No ellipsoids allowed with this atom style* - Self-explanatory. Check data file. - *No fix gravity defined for fix pour* Gravity is required to use fix pour. -*No improper style is defined for compute improper/local* - Self-explanatory. - -*No impropers allowed with this atom style* - Self-explanatory. - -*No input values for fix ave/spatial* - Self-explanatory. - -*No lines allowed with this atom style* - Self-explanatory. Check data file. - *No matching element in ADP potential file* The ADP potential file does not contain elements that match the requested elements. @@ -6172,69 +3596,29 @@ Doc page with :doc:`WARNING messages ` The data file cannot specify the number of bonds, angles, etc, because this info if inferred from the molecule templates. -*No overlap of box and region for create_atoms* - Self-explanatory. - *No pair coul/streitz for fix qeq/slater* These commands must be used together. -*No pair hbond/dreiding coefficients set* - Self-explanatory. - *No pair style defined for compute group/group* Cannot calculate group interactions without a pair style defined. -*No pair style is defined for compute pair/local* - Self-explanatory. - -*No pair style is defined for compute property/local* - Self-explanatory. - *No rigid bodies defined* The fix specification did not end up defining any rigid bodies. -*No triangles allowed with this atom style* - Self-explanatory. Check data file. - -*No values in fix ave/chunk command* - Self-explanatory. - -*No values in fix ave/time command* - Self-explanatory. - -*Non digit character between brackets in variable* - Self-explanatory. - *Non integer # of swaps in temper command* Swap frequency in temper command must evenly divide the total # of timesteps. -*Non-numeric box dimensions - simulation unstable* - The box size has apparently blown up. - -*Non-zero atom IDs with atom_modify id = no* - Self-explanatory. - -*Non-zero read_data shift z value for 2d simulation* - Self-explanatory. - -*Nprocs not a multiple of N for -reorder* - Self-explanatory. - *Number of core atoms != number of shell atoms* There must be a one-to-one pairing of core and shell atoms. -*Numeric index is out of bounds* - A command with an argument that specifies an integer or range of - integers is using a value that is less than 1 or greater than the - maximum allowed limit. - *One or more Atom IDs is negative* Atom IDs must be positive integers. *One or more atom IDs is too big* - The limit on atom IDs is set by the SMALLBIG, BIGBIG, SMALLSMALL - setting in your LAMMPS build. See the :doc:`Build settings ` page for more info. + The limit on atom IDs is set by the SMALLBIG, BIGBIG + setting in your LAMMPS build. See the + :doc:`Build settings ` page for more info. *One or more atom IDs is zero* Either all atoms IDs must be zero or none of them. @@ -6243,70 +3627,10 @@ Doc page with :doc:`WARNING messages ` Two or more rigid bodies defined by the fix rigid command cannot contain the same atom. -*One or more rigid bodies are a single particle* - Self-explanatory. - *One or zero atoms in rigid body* Any rigid body defined by the fix rigid command must contain 2 or more atoms. -*Only 2 types allowed when not using semi-grand in fix atom/swap command* - Self-explanatory. - -*Only one cut-off allowed when requesting all long* - Self-explanatory. - -*Only one cutoff allowed when requesting all long* - Self-explanatory. - -*Only zhi currently implemented for fix append/atoms* - Self-explanatory. - -*Out of range atoms - cannot compute MSM* - One or more atoms are attempting to map their charge to a MSM grid point - that is not owned by a processor. This is likely for one of two - reasons, both of them bad. First, it may mean that an atom near the - boundary of a processor's subdomain has moved more than 1/2 the - :doc:`neighbor skin distance ` without neighbor lists being - rebuilt and atoms being migrated to new processors. This also means - you may be missing pairwise interactions that need to be computed. - The solution is to change the re-neighboring criteria via the - :doc:`neigh_modify ` command. The safest settings are - "delay 0 every 1 check yes". Second, it may mean that an atom has - moved far outside a processor's subdomain or even the entire - simulation box. This indicates bad physics, e.g. due to highly - overlapping atoms, too large a timestep, etc. - -*Out of range atoms - cannot compute PPPM* - One or more atoms are attempting to map their charge to a PPPM grid - point that is not owned by a processor. This is likely for one of two - reasons, both of them bad. First, it may mean that an atom near the - boundary of a processor's subdomain has moved more than 1/2 the - :doc:`neighbor skin distance ` without neighbor lists being - rebuilt and atoms being migrated to new processors. This also means - you may be missing pairwise interactions that need to be computed. - The solution is to change the re-neighboring criteria via the - :doc:`neigh_modify ` command. The safest settings are - "delay 0 every 1 check yes". Second, it may mean that an atom has - moved far outside a processor's subdomain or even the entire - simulation box. This indicates bad physics, e.g. due to highly - overlapping atoms, too large a timestep, etc. - -*Out of range atoms - cannot compute PPPMDisp* - One or more atoms are attempting to map their charge to a PPPM grid - point that is not owned by a processor. This is likely for one of two - reasons, both of them bad. First, it may mean that an atom near the - boundary of a processor's subdomain has moved more than 1/2 the - :doc:`neighbor skin distance ` without neighbor lists being - rebuilt and atoms being migrated to new processors. This also means - you may be missing pairwise interactions that need to be computed. - The solution is to change the re-neighboring criteria via the - :doc:`neigh_modify ` command. The safest settings are - "delay 0 every 1 check yes". Second, it may mean that an atom has - moved far outside a processor's subdomain or even the entire - simulation box. This indicates bad physics, e.g. due to highly - overlapping atoms, too large a timestep, etc. - *Overflow of allocated fix vector storage* This should not normally happen if the fix correctly calculated how long the vector will grow to. Contact the developers. @@ -6362,12 +3686,6 @@ Doc page with :doc:`WARNING messages ` The prd command cannot be used before a read_data, read_restart, or create_box command. -*PRD nsteps must be multiple of t_event* - Self-explanatory. - -*PRD t_corr must be multiple of t_event* - Self-explanatory. - *Package command after simulation box is defined* The package command cannot be used after a read_data, read_restart, or create_box command. @@ -6388,30 +3706,18 @@ Doc page with :doc:`WARNING messages ` The OPENMP package must be installed via "make yes-openmp" before LAMMPS is built. -*Pair body requires atom style body* - Self-explanatory. - *Pair body requires body style nparticle* This pair style is specific to the nparticle body style. -*Pair brownian requires atom style sphere* - Self-explanatory. - *Pair brownian requires extended particles* One of the particles has radius 0.0. *Pair brownian requires monodisperse particles* All particles must be the same finite size. -*Pair brownian/poly requires atom style sphere* - Self-explanatory. - *Pair brownian/poly requires extended particles* One of the particles has radius 0.0. -*Pair brownian/poly requires newton pair off* - Self-explanatory. - *Pair coeff for hybrid has invalid style* Style in pair coeff must have been listed in pair_style command. @@ -6447,18 +3753,6 @@ Doc page with :doc:`WARNING messages ` Each atom type involved in pair_style gayberne must have these 3 coefficients set at least once. -*Pair gayberne requires atom style ellipsoid* - Self-explanatory. - -*Pair gayberne requires atoms with same type have same shape* - Self-explanatory. - -*Pair gayberne/gpu requires atom style ellipsoid* - Self-explanatory. - -*Pair gayberne/gpu requires atoms with same type have same shape* - Self-explanatory. - *Pair granular requires atom attributes radius, rmass* The atom style defined does not have these attributes. @@ -6469,9 +3763,6 @@ Doc page with :doc:`WARNING messages ` This is a current restriction of the implementation of pair granular styles with history. -*Pair hybrid single calls do not support per sub-style special bond values* - Self-explanatory. - *Pair hybrid sub-style does not support single call* You are attempting to invoke a single() call on a pair style that does not support it. @@ -6487,36 +3778,21 @@ Doc page with :doc:`WARNING messages ` *Pair inner cutoff >= Pair outer cutoff* The specified cutoffs for the pair style are inconsistent. -*Pair line/lj requires atom style line* - Self-explanatory. - *Pair lj/long/dipole/long requires atom attributes mu, torque* The atom style defined does not have these attributes. -*Pair lubricate requires atom style sphere* - Self-explanatory. - *Pair lubricate requires ghost atoms store velocity* Use the comm_modify vel yes command to enable this. *Pair lubricate requires monodisperse particles* All particles must be the same finite size. -*Pair lubricate/poly requires atom style sphere* - Self-explanatory. - *Pair lubricate/poly requires extended particles* One of the particles has radius 0.0. *Pair lubricate/poly requires ghost atoms store velocity* Use the comm_modify vel yes command to enable this. -*Pair lubricate/poly requires newton pair off* - Self-explanatory. - -*Pair lubricateU requires atom style sphere* - Self-explanatory. - *Pair lubricateU requires ghost atoms store velocity* Use the comm_modify vel yes command to enable this. @@ -6526,9 +3802,6 @@ Doc page with :doc:`WARNING messages ` *Pair lubricateU/poly requires ghost atoms store velocity* Use the comm_modify vel yes command to enable this. -*Pair lubricateU/poly requires newton pair off* - Self-explanatory. - *Pair peri lattice is not identical in x, y, and z* The lattice defined by the lattice command must be cubic. @@ -6539,24 +3812,6 @@ Doc page with :doc:`WARNING messages ` Even for atomic systems, an atom map is required to find Peridynamic bonds. Use the atom_modify command to define one. -*Pair resquared epsilon a,b,c coeffs are not all set* - Self-explanatory. - -*Pair resquared epsilon and sigma coeffs are not all set* - Self-explanatory. - -*Pair resquared requires atom style ellipsoid* - Self-explanatory. - -*Pair resquared requires atoms with same type have same shape* - Self-explanatory. - -*Pair resquared/gpu requires atom style ellipsoid* - Self-explanatory. - -*Pair resquared/gpu requires atoms with same type have same shape* - Self-explanatory. - *Pair style AIREBO requires atom IDs* This is a requirement to use the AIREBO potential. @@ -6574,9 +3829,6 @@ Doc page with :doc:`WARNING messages ` *Pair style COMB requires atom IDs* This is a requirement to use the AIREBO potential. -*Pair style COMB requires atom attribute q* - Self-explanatory. - *Pair style COMB requires newton pair on* See the newton command. This is a restriction to use the COMB potential. @@ -6584,9 +3836,6 @@ Doc page with :doc:`WARNING messages ` *Pair style COMB3 requires atom IDs* This is a requirement to use the COMB3 potential. -*Pair style COMB3 requires atom attribute q* - Self-explanatory. - *Pair style COMB3 requires newton pair on* See the newton command. This is a restriction to use the COMB3 potential. @@ -6670,9 +3919,6 @@ Doc page with :doc:`WARNING messages ` *Pair style coul/long/gpu requires atom attribute q* The atom style defined does not have these attributes. -*Pair style coul/streitz requires atom attribute q* - Self-explanatory. - *Pair style does not have extra field requested by compute pair/local* The pair style does not support the pN value requested by the compute pair/local command. @@ -6709,24 +3955,9 @@ Doc page with :doc:`WARNING messages ` Atoms in the simulation do not have IDs, so history effects cannot be tracked by the granular pair potential. -*Pair style hbond/dreiding requires an atom map, see atom_modify* - Self-explanatory. - -*Pair style hbond/dreiding requires atom IDs* - Self-explanatory. - -*Pair style hbond/dreiding requires molecular system* - Self-explanatory. - *Pair style hbond/dreiding requires newton pair on* See the newton command for details. -*Pair style hybrid cannot have hybrid as an argument* - Self-explanatory. - -*Pair style hybrid cannot have none as an argument* - Self-explanatory. - *Pair style is incompatible with KSpace style* If a pair style with a long-range Coulombic component is selected, then a kspace style must also be used. @@ -6826,9 +4057,6 @@ Doc page with :doc:`WARNING messages ` *Pair style nm/cut/coul/long requires atom attribute q* The atom style defined does not have this attribute. -*Pair style peri requires atom style peri* - Self-explanatory. - *Pair style polymorphic requires atom IDs* This is a requirement to use the polymorphic potential. @@ -6848,9 +4076,6 @@ Doc page with :doc:`WARNING messages ` *Pair style requires a KSpace style* No kspace style is defined. -*Pair style requires use of kspace_style ewald/disp* - Self-explanatory. - *Pair style sw/gpu requires atom IDs* This is a requirement to use this potential. @@ -6903,38 +4128,17 @@ Doc page with :doc:`WARNING messages ` *Pair tersoff/zbl/kk requires metal or real units* This is a current restriction of this pair potential. -*Pair tri/lj requires atom style tri* - Self-explanatory. - -*Pair yukawa/colloid requires atom style sphere* - Self-explanatory. - -*Pair yukawa/colloid requires atoms with same type have same radius* - Self-explanatory. - -*Pair yukawa/colloid/gpu requires atom style sphere* - Self-explanatory. - *PairKIM only works with 3D problems* This is a current limitation. -*Pair_coeff command before pair_style is defined* - Self-explanatory. - *Pair_coeff command before simulation box is defined* The pair_coeff command cannot be used before a read_data, read_restart, or create_box command. -*Pair_modify command before pair_style is defined* - Self-explanatory. - *Pair_modify special setting for pair hybrid incompatible with global special_bonds setting* Cannot override a setting of 0.0 or 1.0 or change a setting between 0.0 and 1.0. -*Pair_write command before pair_style is defined* - Self-explanatory. - *Particle on or inside fix wall surface* Particles must be "exterior" to the wall in order for energy/force to be calculated. @@ -6946,26 +4150,13 @@ Doc page with :doc:`WARNING messages ` *Per-atom compute in equal-style variable formula* Equal-style variables cannot use per-atom quantities. -*Per-atom energy was not tallied on needed timestep* - You are using a thermo keyword that requires potentials to - have tallied energy, but they did not on this timestep. See the - variable page for ideas on how to make this work. - *Per-atom fix in equal-style variable formula* Equal-style variables cannot use per-atom quantities. -*Per-atom virial was not tallied on needed timestep* - You are using a thermo keyword that requires potentials to have - tallied the virial, but they did not on this timestep. See the - variable page for ideas on how to make this work. - *Per-processor system is too big* The number of owned atoms plus ghost atoms on a single processor must fit in 32-bit integer. -*Potential energy ID for fix neb does not exist* - Self-explanatory. - *Potential energy ID for fix nvt/nph/npt does not exist* A compute for potential energy must be defined. @@ -6975,79 +4166,22 @@ Doc page with :doc:`WARNING messages ` *Potential file is missing an entry* The potential file does not have a needed entry. -*Power by 0 in variable formula* - Self-explanatory. - *Pressure ID for fix box/relax does not exist* The compute ID needed to compute pressure for the fix does not exist. -*Pressure ID for fix modify does not exist* - Self-explanatory. - -*Pressure ID for fix npt/nph does not exist* - Self-explanatory. - *Pressure ID for fix press/berendsen does not exist* The compute ID needed to compute pressure for the fix does not exist. -*Pressure ID for fix rigid npt/nph does not exist* - Self-explanatory. - *Pressure ID for thermo does not exist* The compute ID needed to compute pressure for thermodynamics does not exist. -*Pressure control can not be used with fix nvt* - Self-explanatory. - -*Pressure control can not be used with fix nvt/asphere* - Self-explanatory. - -*Pressure control can not be used with fix nvt/body* - Self-explanatory. - -*Pressure control can not be used with fix nvt/sllod* - Self-explanatory. - -*Pressure control can not be used with fix nvt/sphere* - Self-explanatory. - -*Pressure control must be used with fix nph* - Self-explanatory. - -*Pressure control must be used with fix nph/asphere* - Self-explanatory. - -*Pressure control must be used with fix nph/body* - Self-explanatory. - -*Pressure control must be used with fix nph/small* - Self-explanatory. - -*Pressure control must be used with fix nph/sphere* - Self-explanatory. - *Pressure control must be used with fix nphug* A pressure control keyword (iso, aniso, tri, x, y, or z) must be provided. -*Pressure control must be used with fix npt* - Self-explanatory. - -*Pressure control must be used with fix npt/asphere* - Self-explanatory. - -*Pressure control must be used with fix npt/body* - Self-explanatory. - -*Pressure control must be used with fix npt/sphere* - Self-explanatory. - -*Processor count in z must be 1 for 2d simulation* - Self-explanatory. - *Processor partitions do not match number of allocated processors* The total number of processors in all partitions must match the number of processors LAMMPS is running on. @@ -7068,12 +4202,6 @@ Doc page with :doc:`WARNING messages ` *Processors part option and grid style are incompatible* Cannot use gstyle numa or custom with the part option. -*Processors twogrid requires proc count be a multiple of core count* - Self-explanatory. - -*Pstart and Pstop must have the same value* - Self-explanatory. - *Python function evaluation failed* The Python function did not run successfully and/or did not return a value (if it is supposed to return a value). This is probably due to @@ -7100,9 +4228,6 @@ Doc page with :doc:`WARNING messages ` *R0 < 0 for fix spring command* Equilibrium spring length is invalid. -*RATTLE coordinate constraints are not satisfied up to desired tolerance* - Self-explanatory. - *RATTLE determinant = 0.0* The determinant of the matrix being solved for a single cluster specified by the fix rattle command is numerically invalid. @@ -7110,19 +4235,10 @@ Doc page with :doc:`WARNING messages ` *RATTLE failed* Certain constraints were not satisfied. -*RATTLE velocity constraints are not satisfied up to desired tolerance* - Self-explanatory. - *Read data add offset is too big* It cannot be larger than the size of atom IDs, e.g. the maximum 32-bit integer. -*Read dump of atom property that is not allocated* - Self-explanatory. - -*Read rerun dump file timestep > specified stop* - Self-explanatory. - *Read restart MPI-IO input not allowed with % in filename* This is because a % signifies one file per processor and MPI-IO creates one large file for all processors. @@ -7138,16 +4254,10 @@ Doc page with :doc:`WARNING messages ` The read_dump command cannot be used before a read_data, read_restart, or create_box command. -*Read_dump field not found in dump file* - Self-explanatory. - *Read_dump triclinic status does not match simulation* Both the dump snapshot and the current LAMMPS simulation must be using either an orthogonal or triclinic box. -*Read_dump xyz fields do not have consistent scaling/wrapping* - Self-explanatory. - *Reax_defs.h setting for NATDEF is too small* Edit the setting in the ReaxFF library and re-compile the library and re-build LAMMPS. @@ -7159,66 +4269,6 @@ Doc page with :doc:`WARNING messages ` *Receiving partition in processors part command is already a receiver* Cannot specify a partition to be a receiver twice. -*Region ID for compute chunk/atom does not exist* - Self-explanatory. - -*Region ID for compute reduce/region does not exist* - Self-explanatory. - -*Region ID for compute temp/region does not exist* - Self-explanatory. - -*Region ID for dump custom does not exist* - Self-explanatory. - -*Region ID for fix addforce does not exist* - Self-explanatory. - -*Region ID for fix atom/swap does not exist* - Self-explanatory. - -*Region ID for fix ave/spatial does not exist* - Self-explanatory. - -*Region ID for fix aveforce does not exist* - Self-explanatory. - -*Region ID for fix deposit does not exist* - Self-explanatory. - -*Region ID for fix efield does not exist* - Self-explanatory. - -*Region ID for fix evaporate does not exist* - Self-explanatory. - -*Region ID for fix gcmc does not exist* - Self-explanatory. - -*Region ID for fix heat does not exist* - Self-explanatory. - -*Region ID for fix setforce does not exist* - Self-explanatory. - -*Region ID for fix wall/region does not exist* - Self-explanatory. - -*Region ID for group dynamic does not exist* - Self-explanatory. - -*Region ID in variable formula does not exist* - Self-explanatory. - -*Region cannot have 0 length rotation vector* - Self-explanatory. - -*Region for fix oneway does not exist* - Self-explanatory. - -*Region intersect region ID does not exist* - Self-explanatory. - *Region union or intersect cannot be dynamic* The sub-regions can be dynamic, but not the combined region. @@ -7255,18 +4305,12 @@ Doc page with :doc:`WARNING messages ` The rerun command cannot be used before a read_data, read_restart, or create_box command. -*Rerun dump file does not contain requested snapshot* - Self-explanatory. - *Resetting timestep size is not allowed with fix move* This is because fix move is moving atoms based on elapsed time. *Respa inner cutoffs are invalid* The first cutoff must be <= the second cutoff. -*Respa levels must be >= 1* - Self-explanatory. - *Respa middle cutoffs are invalid* The first cutoff must be <= the second cutoff. @@ -7355,12 +4399,6 @@ Doc page with :doc:`WARNING messages ` The run command cannot be used before a read_data, read_restart, or create_box command. -*Run command start value is after start of run* - Self-explanatory. - -*Run command stop value is before end of run* - Self-explanatory. - *Run_style command before simulation box is defined* The run_style command cannot be used before a read_data, read_restart, or create_box command. @@ -7381,9 +4419,6 @@ Doc page with :doc:`WARNING messages ` See the inside keyword if you want this message to be an error vs warning. -*Same dimension twice in fix ave/spatial* - Self-explanatory. - *Sending partition in processors part command is already a sender* Cannot specify a partition to be a sender twice. @@ -7391,12 +4426,6 @@ Doc page with :doc:`WARNING messages ` The set command cannot be used before a read_data, read_restart, or create_box command. -*Set command floating point vector does not exist* - Self-explanatory. - -*Set command integer vector does not exist* - Self-explanatory. - *Set command with no atoms existing* No atoms are yet defined so the set command cannot be used. @@ -7470,12 +4499,6 @@ Doc page with :doc:`WARNING messages ` The 3d grid of processors defined by the processors command does not match the number of processors LAMMPS is being run on. -*Specified target stress must be uniaxial or hydrostatic* - Self-explanatory. - -*Sqrt of negative value in variable formula* - Self-explanatory. - *Subsequent read data induced too many angles per atom* See the extra/angle/per/atom keyword for the create_box or the read_data command to set this limit larger @@ -7492,10 +4515,6 @@ Doc page with :doc:`WARNING messages ` See the extra/improper/per/atom keyword for the create_box or the read_data command to set this limit larger -*Substitution for illegal variable* - Input script line contained a variable that could not be substituted - for. - *Support for writing images in JPEG format not included* LAMMPS was not built with the -DLAMMPS_JPEG switch in the Makefile. @@ -7512,9 +4531,6 @@ Doc page with :doc:`WARNING messages ` The total charge on all atoms on the system is not 0.0. For some KSpace solvers this is an error. -*TAD nsteps must be multiple of t_event* - Self-explanatory. - *TIP4P hydrogen has incorrect atom type* The TIP4P pairwise computation found an H atom whose type does not agree with the specified H type. @@ -7527,9 +4543,6 @@ Doc page with :doc:`WARNING messages ` The target file for the fix tmd command did not list all atoms in the fix group. -*Tad command before simulation box is defined* - Self-explanatory. - *Tagint setting in lmptype.h is invalid* Tagint must be as large or larger than smallint. @@ -7537,107 +4550,17 @@ Doc page with :doc:`WARNING messages ` Format of tagint stored in restart file is not consistent with LAMMPS version you are running. See the settings in src/lmptype.h -*Target pressure for fix rigid/nph cannot be < 0.0* - Self-explanatory. - -*Target pressure for fix rigid/npt/small cannot be < 0.0* - Self-explanatory. - -*Target temperature for fix nvt/npt/nph cannot be 0.0* - Self-explanatory. - -*Target temperature for fix rigid/npt cannot be 0.0* - Self-explanatory. - -*Target temperature for fix rigid/npt/small cannot be 0.0* - Self-explanatory. - -*Target temperature for fix rigid/nvt cannot be 0.0* - Self-explanatory. - -*Target temperature for fix rigid/nvt/small cannot be 0.0* - Self-explanatory. - *Temper command before simulation box is defined* The temper command cannot be used before a read_data, read_restart, or create_box command. -*Temperature ID for fix bond/swap does not exist* - Self-explanatory. - -*Temperature ID for fix box/relax does not exist* - Self-explanatory. - -*Temperature ID for fix nvt/npt does not exist* - Self-explanatory. - -*Temperature ID for fix press/berendsen does not exist* - Self-explanatory. - -*Temperature ID for fix rigid nvt/npt/nph does not exist* - Self-explanatory. - -*Temperature ID for fix temp/berendsen does not exist* - Self-explanatory. - -*Temperature ID for fix temp/csld does not exist* - Self-explanatory. - -*Temperature ID for fix temp/csvr does not exist* - Self-explanatory. - -*Temperature ID for fix temp/rescale does not exist* - Self-explanatory. - *Temperature compute degrees of freedom < 0* This should not happen if you are calculating the temperature on a valid set of atoms. -*Temperature control can not be used with fix nph* - Self-explanatory. - -*Temperature control can not be used with fix nph/asphere* - Self-explanatory. - -*Temperature control can not be used with fix nph/body* - Self-explanatory. - -*Temperature control can not be used with fix nph/sphere* - Self-explanatory. - *Temperature control must be used with fix nphug* The temp keyword must be provided. -*Temperature control must be used with fix npt* - Self-explanatory. - -*Temperature control must be used with fix npt/asphere* - Self-explanatory. - -*Temperature control must be used with fix npt/body* - Self-explanatory. - -*Temperature control must be used with fix npt/sphere* - Self-explanatory. - -*Temperature control must be used with fix nvt* - Self-explanatory. - -*Temperature control must be used with fix nvt/asphere* - Self-explanatory. - -*Temperature control must be used with fix nvt/body* - Self-explanatory. - -*Temperature control must be used with fix nvt/sllod* - Self-explanatory. - -*Temperature control must be used with fix nvt/sphere* - Self-explanatory. - -*Temperature control must not be used with fix nph/small* - Self-explanatory. - *Temperature for fix nvt/sllod does not have a bias* The specified compute must compute temperature with a bias. @@ -7655,31 +4578,10 @@ Doc page with :doc:`WARNING messages ` *Test_descriptor_string already allocated* This is an internal error. Contact the developers. -*The package gpu command is required for gpu styles* - Self-explanatory. - *Thermo and fix not computed at compatible times* Fixes generate values on specific timesteps. The thermo output does not match these timesteps. -*Thermo compute array is accessed out-of-range* - Self-explanatory. - -*Thermo compute does not compute array* - Self-explanatory. - -*Thermo compute does not compute scalar* - Self-explanatory. - -*Thermo compute does not compute vector* - Self-explanatory. - -*Thermo compute vector is accessed out-of-range* - Self-explanatory. - -*Thermo custom variable cannot be indexed* - Self-explanatory. - *Thermo custom variable is not equal-style variable* Only equal-style variables can be output with thermodynamics, not atom-style variables. @@ -7687,21 +4589,6 @@ Doc page with :doc:`WARNING messages ` *Thermo every variable returned a bad timestep* The variable must return a timestep greater than the current timestep. -*Thermo fix array is accessed out-of-range* - Self-explanatory. - -*Thermo fix does not compute array* - Self-explanatory. - -*Thermo fix does not compute scalar* - Self-explanatory. - -*Thermo fix does not compute vector* - Self-explanatory. - -*Thermo fix vector is accessed out-of-range* - Self-explanatory. - *Thermo keyword in variable requires thermo to use/init pe* You are using a thermo keyword in a variable that requires potential energy to be calculated, but your thermo output @@ -7728,9 +4615,6 @@ Doc page with :doc:`WARNING messages ` *Thermo_modify every variable returned a bad timestep* The returned timestep is less than or equal to the current timestep. -*Thermo_modify int format does not contain d character* - Self-explanatory. - *Thermo_modify pressure ID does not compute pressure* The specified compute ID does not compute pressure. @@ -7765,15 +4649,6 @@ Doc page with :doc:`WARNING messages ` Table size specified via pair_modify command does not work with your machine's floating point representation. -*Too few lines in %s section of data file* - Self-explanatory. - -*Too few values in body lines in data file* - Self-explanatory. - -*Too few values in body section of molecule file* - Self-explanatory. - *Too many -pk arguments in command-line* The string formed by concatenating the arguments is too long. Use a package command in the input script instead. @@ -7843,10 +4718,6 @@ Doc page with :doc:`WARNING messages ` *Too many molecules for fix rigid* The limit is 2\^31 = ~2 billion molecules. -*Too many neighbor bins* - This is likely due to an immense simulation box that has blown up - to a large size. - *Too many timesteps* The cumulative timesteps must fit in a 64-bit integer. @@ -7861,12 +4732,6 @@ Doc page with :doc:`WARNING messages ` Table size specified via pair_modify command is too large. Note that a value of N generates a 2\^N size table. -*Too many values in body lines in data file* - Self-explanatory. - -*Too many values in body section of molecule file* - Self-explanatory. - *Too much buffered per-proc info for dump* The size of the buffered string must fit in a 32-bit integer for a dump. @@ -7883,9 +4748,6 @@ Doc page with :doc:`WARNING messages ` Fix poems cannot (yet) work with coupled bodies whose joints connect the bodies in a tree structure. -*Tried to convert a double to int, but input_double > INT_MAX* - Self-explanatory. - *Trying to build an occasional neighbor list before initialization completed* This is not allowed. Source code caller needs to be modified. @@ -7894,9 +4756,6 @@ Doc page with :doc:`WARNING messages ` chunk assignments persist for some number of timesteps, but are doing it in different ways. -*Two groups cannot be the same in fix spring couple* - Self-explanatory. - *The %s type label %s is already in use for type %s* For a given type-kind (atom types, bond types, etc.), a given type label can be assigned to only one numeric type. @@ -7911,9 +4770,6 @@ Doc page with :doc:`WARNING messages ` No matching end double quote was found following a leading double quote. -*Unexpected end of -reorder file* - Self-explanatory. - *Unexpected empty line in Angle Coeffs section* Read a blank line where there should be coefficient data. @@ -7929,9 +4785,6 @@ Doc page with :doc:`WARNING messages ` *Unexpected empty line in Pair Coeffs section* Read a blank line where there should be coefficient data. -*Unexpected end of custom file* - Self-explanatory. - *Unexpected end of data file* LAMMPS hit the end of the data file while attempting to read a section. Something is wrong with the format of the data file. @@ -7945,9 +4798,6 @@ Doc page with :doc:`WARNING messages ` *Unexpected end of fix rigid/small file* A read operation from the file failed. -*Unexpected end of molecule file* - Self-explanatory. - *Unexpected end of neb file* A read operation from the file failed. @@ -7959,93 +4809,15 @@ Doc page with :doc:`WARNING messages ` A universe or uloop style variable must specify a number of values >= to the number of processor partitions. -*Unrecognized angle style* - The choice of angle style is unknown. - -*Unrecognized atom style* - The choice of atom style is unknown. - -*Unrecognized body style* - The choice of body style is unknown. - -*Unrecognized bond style* - The choice of bond style is unknown. - -*Unknown category for info is_active()* - Self-explanatory. - -*Unknown category for info is_available()* - Self-explanatory. - -*Unknown category for info is_defined()* - Self-explanatory. - -*Unrecognized command: %s* - The command is not known to LAMMPS. Check the input script. - -*Unrecognized compute style* - The choice of compute style is unknown. - -*Unrecognized dihedral style* - The choice of dihedral style is unknown. - -*Unrecognized dump reader style* - The choice of dump reader style via the format keyword is unknown. - -*Unrecognized dump style* - The choice of dump style is unknown. - -*Unknown error in GPU library* - Self-explanatory. - -*Unrecognized fix style* - The choice of fix style is unknown. - -*Unknown identifier in data file: %s* - A section of the data file cannot be read by LAMMPS. - -*Unrecognized improper style* - The choice of improper style is unknown. - *Unknown keyword in thermo_style custom command* One or more specified keywords are not recognized. -*Unrecognized kspace style* - The choice of kspace style is unknown. - -*Unknown name for info newton category* - Self-explanatory. - -*Unknown name for info package category* - Self-explanatory. - -*Unknown name for info pair category* - Self-explanatory. - -*Unrecognized pair style* - The choice of pair style is unknown. - *Unknown pair_modify hybrid sub-style* The choice of sub-style is unknown. -*Unrecognized region style* - The choice of region style is unknown. - -*Unknown section in molecule file* - Self-explanatory. - -*Unknown table style in angle style table* - Self-explanatory. - -*Unknown table style in bond style table* - Self-explanatory. - *Unknown table style in pair_style command* Style of table is invalid for use with pair_style table command. -*Unknown unit_style* - Self-explanatory. Check the input script or data file. - *Unrecognized lattice type in MEAM library file* The lattice type in an entry of the MEAM library file is not valid. @@ -8054,9 +4826,6 @@ Doc page with :doc:`WARNING messages ` The lattice type in an entry of the MEAM parameter file is not valid. -*Unrecognized pair style in compute pair command* - Self-explanatory. - *Unsupported mixing rule in kspace_style ewald/disp* Only geometric mixing is supported. @@ -8066,9 +4835,6 @@ Doc page with :doc:`WARNING messages ` *Unsupported order in kspace_style pppm/disp, pair_style %s* Only pair styles with 1/r and 1/r\^6 dependence are currently supported. -*Unsupported parameter in MEAM library file* - Self-explanatory. - *Use cutoff keyword to set cutoff in single mode* Mode is single so cutoff/multi keyword cannot be used. @@ -8079,9 +4845,6 @@ Doc page with :doc:`WARNING messages ` Fix nvt/sllod requires that deforming atoms have a velocity profile provided by "remap v" as a fix deform option. -*Using fix nvt/sllod with no fix deform defined* - Self-explanatory. - *Using fix srd with inconsistent fix deform remap option* When shearing the box in an SRD simulation, the remap v option for fix deform needs to be used. @@ -8092,27 +4855,6 @@ Doc page with :doc:`WARNING messages ` *Using pair lubricate/poly with inconsistent fix deform remap option* If fix deform is used, the remap v option is required. -*Using suffix gpu without GPU package installed* - Self-explanatory. - -*Using suffix intel without INTEL package installed* - Self-explanatory. - -*Using suffix kk without KOKKOS package enabled* - Self-explanatory. - -*Using suffix omp without OPENMP package installed* - Self-explanatory. - -*Using update dipole flag requires atom attribute mu* - Self-explanatory. - -*Using update dipole flag requires atom style sphere* - Self-explanatory. - -*Variable ID in variable formula does not exist* - Self-explanatory. - *Variable atom ID is too large* Specified ID is larger than the maximum allowed atom ID. @@ -8126,9 +4868,6 @@ Doc page with :doc:`WARNING messages ` *Variable evaluation in region gave bad value* Variable returned a radius < 0.0. -*Variable for compute ti is invalid style* - Self-explanatory. - *Variable for create_atoms is invalid style* The variables must be equal-style variables. @@ -8153,9 +4892,6 @@ Doc page with :doc:`WARNING messages ` *Variable for fix adapt is invalid style* Only equal-style variables can be used. -*Variable for fix addforce is invalid style* - Self-explanatory. - *Variable for fix aveforce is invalid style* Only equal-style variables can be used. @@ -8219,9 +4955,6 @@ Doc page with :doc:`WARNING messages ` *Variable for region is invalid style* Only equal-style variables can be used. -*Variable for region is not equal style* - Self-explanatory. - *Variable for region sphere is invalid style* Only equal-style variables are allowed. @@ -8237,173 +4970,11 @@ Doc page with :doc:`WARNING messages ` *Variable for velocity set is invalid style* Only atom-style variables can be used. -*Variable for voronoi radius is not atom style* - Self-explanatory. - -*Variable formula compute array is accessed out-of-range* - Self-explanatory. - -*Variable formula compute vector is accessed out-of-range* - Self-explanatory. - -*Variable formula fix array is accessed out-of-range* - Self-explanatory. - -*Variable formula fix vector is accessed out-of-range* - Self-explanatory. - *Variable has circular dependency* A circular dependency is when variable "a" in used by variable "b" and variable "b" is also used by variable "a". Circular dependencies with longer chains of dependence are also not allowed. -*Variable name between brackets must be alphanumeric or underscore characters* - Self-explanatory. - -*Variable name for compute chunk/atom does not exist* - Self-explanatory. - -*Variable name for compute reduce does not exist* - Self-explanatory. - -*Variable name for compute ti does not exist* - Self-explanatory. - -*Variable name for create_atoms does not exist* - Self-explanatory. - -*Variable name for displace_atoms does not exist* - Self-explanatory. - -*Variable name for dump every does not exist* - Self-explanatory. - -*Variable name for dump image center does not exist* - Self-explanatory. - -*Variable name for dump image phi does not exist* - Self-explanatory. - -*Variable name for dump image theta does not exist* - Self-explanatory. - -*Variable name for dump image zoom does not exist* - Self-explanatory. - -*Variable name for fix adapt does not exist* - Self-explanatory. - -*Variable name for fix addforce does not exist* - Self-explanatory. - -*Variable name for fix ave/atom does not exist* - Self-explanatory. - -*Variable name for fix ave/chunk does not exist* - Self-explanatory. - -*Variable name for fix ave/correlate does not exist* - Self-explanatory. - -*Variable name for fix ave/histo does not exist* - Self-explanatory. - -*Variable name for fix ave/spatial does not exist* - Self-explanatory. - -*Variable name for fix ave/time does not exist* - Self-explanatory. - -*Variable name for fix aveforce does not exist* - Self-explanatory. - -*Variable name for fix deform does not exist* - Self-explanatory. - -*Variable name for fix efield does not exist* - Self-explanatory. - -*Variable name for fix gravity does not exist* - Self-explanatory. - -*Variable name for fix heat does not exist* - Self-explanatory. - -*Variable name for fix indent does not exist* - Self-explanatory. - -*Variable name for fix langevin does not exist* - Self-explanatory. - -*Variable name for fix move does not exist* - Self-explanatory. - -*Variable name for fix setforce does not exist* - Self-explanatory. - -*Variable name for fix store/state does not exist* - Self-explanatory. - -*Variable name for fix temp/berendsen does not exist* - Self-explanatory. - -*Variable name for fix temp/csld does not exist* - Self-explanatory. - -*Variable name for fix temp/csvr does not exist* - Self-explanatory. - -*Variable name for fix temp/rescale does not exist* - Self-explanatory. - -*Variable name for fix vector does not exist* - Self-explanatory. - -*Variable name for fix wall does not exist* - Self-explanatory. - -*Variable name for fix wall/reflect does not exist* - Self-explanatory. - -*Variable name for fix wall/srd does not exist* - Self-explanatory. - -*Variable name for group does not exist* - Self-explanatory. - -*Variable name for group dynamic does not exist* - Self-explanatory. - -*Variable name for region cylinder does not exist* - Self-explanatory. - -*Variable name for region does not exist* - Self-explanatory. - -*Variable name for region sphere does not exist* - Self-explanatory. - -*Variable name for restart does not exist* - Self-explanatory. - -*Variable name for set command does not exist* - Self-explanatory. - -*Variable name for thermo every does not exist* - Self-explanatory. - -*Variable name for velocity set does not exist* - Self-explanatory. - -*Variable name for voronoi radius does not exist* - Self-explanatory. - -*Variable name must be alphanumeric or underscore characters* - Self-explanatory. - -*Variable uses atom property that is not allocated* - Self-explanatory. - *Velocity command before simulation box is defined* The velocity command cannot be used before a read_data, read_restart, or create_box command. @@ -8411,12 +4982,6 @@ Doc page with :doc:`WARNING messages ` *Velocity command with no atoms existing* A velocity command has been used, but no atoms yet exist. -*Velocity ramp in z for a 2d problem* - Self-explanatory. - -*Velocity rigid used with non-rigid fix-ID* - Self-explanatory. - *Velocity temperature ID does calculate a velocity bias* The specified compute must compute a bias for temperature. @@ -8440,23 +5005,9 @@ Doc page with :doc:`WARNING messages ` This is so there is an equal number of Rspace processors for every Kspace processor. -*Virial was not tallied on needed timestep* - You are using a thermo keyword that requires potentials to - have tallied the virial, but they did not on this timestep. See the - variable page for ideas on how to make this work. - *Voro++ error: narea and neigh have a different size* This error is returned by the Voro++ library. -*Wall defined twice in fix wall command* - Self-explanatory. - -*Wall defined twice in fix wall/reflect command* - Self-explanatory. - -*Wall defined twice in fix wall/srd command* - Self-explanatory. - *Water H epsilon must be 0.0 for pair style lj/cut/tip4p/cut* This is because LAMMPS does not compute the Lennard-Jones interactions with these particles for efficiency reasons. @@ -8473,18 +5024,6 @@ Doc page with :doc:`WARNING messages ` A world-style variable must specify a number of values equal to the number of processor partitions. -*Write_data command before simulation box is defined* - Self-explanatory. - *Write_restart command before simulation box is defined* The write_restart command cannot be used before a read_data, read_restart, or create_box command. - -*Zero length rotation vector with displace_atoms* - Self-explanatory. - -*Zero length rotation vector with fix move* - Self-explanatory. - -*Zero-length lattice orient vector* - Self-explanatory. diff --git a/doc/src/Errors_warnings.rst b/doc/src/Errors_warnings.rst index 25aa87f1627..3f18ddd2cad 100644 --- a/doc/src/Errors_warnings.rst +++ b/doc/src/Errors_warnings.rst @@ -1,11 +1,15 @@ Warning messages ================ -This is an alphabetic list of the WARNING messages LAMMPS prints out -and the reason why. If the explanation here is not sufficient, the -documentation for the offending command may help. Warning messages -also list the source file and line number where the warning was -generated. For example, a message like this: +This is an alphabetic list of some of the WARNING messages LAMMPS prints +out and the reason why. If the explanation here is not sufficient, the +documentation for the offending command may help. This is a historic +list and no longer updated. Instead the LAMMPS developers are trying +to provide more details right with the error message or link to a +paragraph with :doc:`detailed explanations `. + +Warning messages also list the source file and line number where the +warning was generated. For example, a message like this: .. parsed-literal:: @@ -14,7 +18,7 @@ generated. For example, a message like this: means that line #187 in the file src/domain.cpp generated the error. Looking in the source code may help you figure out what went wrong. -Doc page with :doc:`ERROR messages ` +Please also see the page with :doc:`Error messages ` ---------- @@ -28,16 +32,10 @@ Doc page with :doc:`ERROR messages ` cutoff is set too short or the angle has blown apart and an atom is too far away. -*Angle style in data file differs from currently defined angle style* - Self-explanatory. - *Angles are defined but no angle style is set* The topology contains angles, but there are no angle forces computed since there was no angle_style command. -*Atom style in data file differs from currently defined atom style* - Self-explanatory. - *Bond atom missing in box size check* The second atom needed to compute a particular bond is missing on this processor. Typically this is because the pairwise cutoff is set too @@ -53,9 +51,6 @@ Doc page with :doc:`ERROR messages ` processor. Typically this is because the pairwise cutoff is set too short or the bond has blown apart and an atom is too far away. -*Bond style in data file differs from currently defined bond style* - Self-explanatory. - *Bonds are defined but no bond style is set* The topology contains bonds, but there are no bond forces computed since there was no bond_style command. @@ -68,9 +63,6 @@ Doc page with :doc:`ERROR messages ` length, multiplying by the number of bonds in the interaction (e.g. 3 for a dihedral) and adding a small amount of stretch. -*Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero* - Self-explanatory. - *Calling write_dump before a full system init.* The write_dump command is used before the system has been fully initialized as part of a 'run' or 'minimize' command. Not all dump @@ -86,18 +78,6 @@ Doc page with :doc:`ERROR messages ` This means the temperature associated with the rigid bodies may be incorrect on this timestep. -*Cannot include log terms without 1/r terms; setting flagHI to 1* - Self-explanatory. - -*Cannot include log terms without 1/r terms; setting flagHI to 1.* - Self-explanatory. - -*Charges are set, but coulombic solver is not used* - Self-explanatory. - -*Charges did not converge at step %ld: %lg* - Self-explanatory. - *Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost* The communication cutoff defaults to the maximum of what is inferred from pair and bond styles (will be zero, if none are defined) and what is specified @@ -123,9 +103,6 @@ Doc page with :doc:`ERROR messages ` is not changed automatically and the warning may be ignored depending on the specific system being simulated. -*Communication cutoff is too small for SNAP micro load balancing, increased to %lf* - Self-explanatory. - *Compute cna/atom cutoff may be too large to find ghost atom neighbors* The neighbor cutoff used may not encompass enough ghost atoms to perform this operation correctly. @@ -158,9 +135,6 @@ Doc page with :doc:`ERROR messages ` Conformation of the 4 listed dihedral atoms is extreme; you may want to check your simulation geometry. -*Dihedral style in data file differs from currently defined dihedral style* - Self-explanatory. - *Dihedrals are defined but no dihedral style is set* The topology contains dihedrals, but there are no dihedral forces computed since there was no dihedral_style command. @@ -177,9 +151,6 @@ Doc page with :doc:`ERROR messages ` *Estimated error in splitting of dispersion coeffs is %g* Error is greater than 0.0001 percent. -*Ewald/disp Newton solver failed, using old method to estimate g_ewald* - Self-explanatory. Choosing a different cutoff value may help. - *FENE bond too long* A FENE bond has stretched dangerously far. It's interaction strength will be truncated to attempt to prevent the bond from blowing up. @@ -192,9 +163,6 @@ Doc page with :doc:`ERROR messages ` A FENE bond has stretched dangerously far. It's interaction strength will be truncated to attempt to prevent the bond from blowing up. -*Fix halt condition for fix-id %s met on step %ld with value %g* - Self explanatory. - *Fix SRD walls overlap but fix srd overlap not set* You likely want to set this in your input script. @@ -238,21 +206,12 @@ Doc page with :doc:`ERROR messages ` *Fix property/atom mol or charge w/out ghost communication* A model typically needs these properties defined for ghost atoms. -*Fix qeq CG convergence failed (%g) after %d iterations at %ld step* - Self-explanatory. - *Fix qeq has non-zero lower Taper radius cutoff* Absolute value must be <= 0.01. *Fix qeq has very low Taper radius cutoff* Value should typically be >= 5.0. -*Fix qeq/dynamic tolerance may be too small for damped dynamics* - Self-explanatory. - -*Fix qeq/fire tolerance may be too small for damped fires* - Self-explanatory. - *Fix rattle should come after all other integration fixes* This fix is designed to work after all other integration fixes change atom positions. Thus it should be the last integration fix specified. @@ -285,9 +244,6 @@ Doc page with :doc:`ERROR messages ` The user-specified force accuracy cannot be achieved unless the table feature is disabled by using 'pair_modify table 0'. -*Geometric mixing assumed for 1/r\^6 coefficients* - Self-explanatory. - *Group for fix_modify temp != fix group* The fix_modify command is specifying a temperature computation that computes a temperature on a different group of atoms than the fix @@ -310,46 +266,14 @@ Doc page with :doc:`ERROR messages ` Conformation of the 4 listed improper atoms is extreme; you may want to check your simulation geometry. -*Improper style in data file differs from currently defined improper style* - Self-explanatory. - *Impropers are defined but no improper style is set* The topology contains impropers, but there are no improper forces computed since there was no improper_style command. -*Inconsistent image flags* - The image flags for a pair on bonded atoms appear to be inconsistent. - Inconsistent means that when the coordinates of the two atoms are - unwrapped using the image flags, the two atoms are far apart. - Specifically they are further apart than half a periodic box length. - Or they are more than a box length apart in a non-periodic dimension. - This is usually due to the initial data file not having correct image - flags for the two atoms in a bond that straddles a periodic boundary. - They should be different by 1 in that case. This is a warning because - inconsistent image flags will not cause problems for dynamics or most - LAMMPS simulations. However they can cause problems when such atoms - are used with the fix rigid or replicate commands. Note that if you - have an infinite periodic crystal with bonds then it is impossible to - have fully consistent image flags, since some bonds will cross - periodic boundaries and connect two atoms with the same image - flag. - *Increasing communication cutoff for GPU style* The pair style has increased the communication cutoff to be consistent with the communication cutoff requirements for this pair style when run on the GPU. -*KIM Model does not provide 'energy'; Potential energy will be zero* - Self-explanatory. - -*KIM Model does not provide 'forces'; Forces will be zero* - Self-explanatory. - -*KIM Model does not provide 'particleEnergy'; energy per atom will be zero* - Self-explanatory. - -*KIM Model does not provide 'particleVirial'; virial per atom will be zero* - Self-explanatory. - *Kspace_modify slab param < 2.0 may cause unphysical behavior* The kspace_modify slab parameter should be larger to ensure periodic grids padded with empty space do not overlap. @@ -401,20 +325,10 @@ Doc page with :doc:`ERROR messages ` box, or moved further than one processor's subdomain away before reneighboring. -*MSM mesh too small, increasing to 2 points in each direction* - Self-explanatory. - *Mismatch between velocity and compute groups* The temperature computation used by the velocity command will not be on the same group of atoms that velocities are being set for. -*Mixing forced for lj coefficients* - Self-explanatory. - -*Molecule attributes do not match system attributes* - An attribute is specified (e.g. diameter, charge) that is - not defined for the specified atom style. - *Molecule has bond topology but no special bond settings* This means the bonded atoms will not be excluded in pairwise interactions. @@ -449,9 +363,6 @@ Doc page with :doc:`ERROR messages ` *More than one compute damage/atom* It is not efficient to use compute ke/atom more than once. -*More than one compute dilatation/atom* - Self-explanatory. - *More than one compute erotate/sphere/atom* It is not efficient to use compute erorate/sphere/atom more than once. @@ -464,24 +375,6 @@ Doc page with :doc:`ERROR messages ` *More than one compute orientorder/atom* It is not efficient to use compute orientorder/atom more than once. -*More than one compute plasticity/atom* - Self-explanatory. - -*More than one compute sna/atom* - Self-explanatory. - -*More than one compute sna/grid* - Self-explanatory. - -*More than one compute sna/grid/local* - Self-explanatory. - -*More than one compute snad/atom* - Self-explanatory. - -*More than one compute snav/atom* - Self-explanatory. - *More than one fix poems* It is not efficient to use fix poems more than once. @@ -557,21 +450,12 @@ Doc page with :doc:`ERROR messages ` *Pair COMB charge %.10f with force %.10f hit min barrier* Something is possibly wrong with your model. -*Pair brownian needs newton pair on for momentum conservation* - Self-explanatory. - -*Pair dpd needs newton pair on for momentum conservation* - Self-explanatory. - *Pair dsmc: num_of_collisions > number_of_A* Collision model in DSMC is breaking down. *Pair dsmc: num_of_collisions > number_of_B* Collision model in DSMC is breaking down. -*Pair style in data file differs from currently defined pair style* - Self-explanatory. - *Pair style restartinfo set but has no restart support* This pair style has a bug, where it does not support reading and writing information to a restart file, but does not set the member @@ -681,9 +565,6 @@ Doc page with :doc:`ERROR messages ` cluster specified by the fix shake command is numerically suspect. LAMMPS will set it to 0.0 and continue. -*Shell command '%s' failed with error '%s'* - Self-explanatory. - *Shell command returned with non-zero status* This may indicate the shell command did not operate as expected. @@ -694,15 +575,9 @@ Doc page with :doc:`ERROR messages ` This will lead to invalid constraint forces in the SHAKE/RATTLE computation. -*Simulations might be very slow because of large number of structure factors* - Self-explanatory. - *Slab correction not needed for MSM* Slab correction is intended to be used with Ewald or PPPM and is not needed by MSM. -*Specifying an 'subset' value of '0' is equivalent to no 'subset' keyword* - Self-explanatory. - *System is not charge neutral, net charge = %g* The total charge on all atoms on the system is not 0.0. For some KSpace solvers this is only a warning. @@ -734,9 +609,6 @@ Doc page with :doc:`ERROR messages ` assumed to also be for all atoms. Thus the pressure printed by thermo could be inaccurate. -*The fix ave/spatial command has been replaced by the more flexible fix ave/chunk and compute chunk/atom commands -- fix ave/spatial will be removed in the summer of 2015* - Self-explanatory. - *The minimizer does not re-orient dipoles when using fix efield* This means that only the atom coordinates will be minimized, not the orientation of the dipoles. @@ -745,9 +617,6 @@ Doc page with :doc:`ERROR messages ` More than the maximum # of neighbors was found multiple times. This was unexpected. -*Too many inner timesteps in fix ttm* - Self-explanatory. - *Too many neighbors in CNA for %d atoms* More than the maximum # of neighbors was found multiple times. This was unexpected. @@ -775,24 +644,6 @@ Doc page with :doc:`ERROR messages ` The deformation will heat the SRD particles so this can be dangerous. -*Using kspace solver on system with no charge* - Self-explanatory. - -*Using largest cut-off for lj/long/dipole/long long long* - Self-explanatory. - -*Using largest cutoff for buck/long/coul/long* - Self-explanatory. - -*Using largest cutoff for lj/long/coul/long* - Self-explanatory. - -*Using largest cutoff for pair_style lj/long/tip4p/long* - Self-explanatory. - -*Using package gpu without any pair style defined* - Self-explanatory. - *Using pair potential shift with pair_modify compute no* The shift effects will thus not be computed. diff --git a/doc/src/Examples.rst b/doc/src/Examples.rst index 683cbd0500e..d80fc8aa4cc 100644 --- a/doc/src/Examples.rst +++ b/doc/src/Examples.rst @@ -54,7 +54,7 @@ Lowercase directories +-------------+------------------------------------------------------------------+ | body | body particles, 2d system | +-------------+------------------------------------------------------------------+ -| bpm | BPM simulations of pouring elastic grains and plate impact | +| bpm | simulations of solid elastic/plastic deformation and fracture | +-------------+------------------------------------------------------------------+ | cmap | CMAP 5-body contributions to CHARMM force field | +-------------+------------------------------------------------------------------+ diff --git a/doc/src/Fortran.rst b/doc/src/Fortran.rst index bc641a237f2..0fd96973447 100644 --- a/doc/src/Fortran.rst +++ b/doc/src/Fortran.rst @@ -69,10 +69,11 @@ statement. Internally, it will call either :cpp:func:`lammps_open_fortran` or :cpp:func:`lammps_open_no_mpi` from the C library API to create the class instance. All arguments are optional and :cpp:func:`lammps_mpi_init` will be called automatically -if it is needed. Similarly, a possible call to -:cpp:func:`lammps_mpi_finalize` is integrated into the :f:func:`close` -function and triggered with the optional logical argument set to -``.TRUE.``. Here is a simple example: +if it is needed. Similarly, optional calls to +:cpp:func:`lammps_mpi_finalize`, :cpp:func:`lammps_kokkos_finalize`, +:cpp:func:`lammps_python_finalize`, and :cpp:func:`lammps_plugin_finalize` +are integrated into the :f:func:`close` function and triggered with the +optional logical argument set to ``.TRUE.``. Here is a simple example: .. code-block:: fortran @@ -323,6 +324,12 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS. :ftype set_internal_variable: subroutine :f eval: :f:func:`eval` :ftype eval: function + :f clearstep_compute: :f:subr:`clearstep_compute` + :ftype clearstep_compute: subroutine + :f addstep_compute: :f:subr:`addstep_compute` + :ftype addstep_compute: subroutine + :f addstep_compute_all: :f:subr:`addstep_compute_all` + :ftype addstep_compute_all: subroutine :f gather_atoms: :f:subr:`gather_atoms` :ftype gather_atoms: subroutine :f gather_atoms_concat: :f:subr:`gather_atoms_concat` @@ -515,8 +522,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type This method will close down the LAMMPS instance through calling :cpp:func:`lammps_close`. If the *finalize* argument is present and has a value of ``.TRUE.``, then this subroutine also calls - :cpp:func:`lammps_kokkos_finalize` and - :cpp:func:`lammps_mpi_finalize`. + :cpp:func:`lammps_kokkos_finalize`, :cpp:func:`lammps_mpi_finalize`, + :cpp:func:`lammps_python_finalize`, and :cpp:func:`lammps_plugin_finalize`. :o finalize: shut down the MPI environment of the LAMMPS library if ``.TRUE.``. @@ -524,6 +531,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type :to: :cpp:func:`lammps_close` :to: :cpp:func:`lammps_mpi_finalize` :to: :cpp:func:`lammps_kokkos_finalize` + :to: :cpp:func:`lammps_python_finalize` + :to: :cpp:func:`lammps_plugin_finalize` -------- @@ -956,6 +965,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type :f:func:`extract_atom` between runs. .. admonition:: Array index order + :class: tip Two-dimensional arrays returned from :f:func:`extract_atom` will be **transposed** from equivalent arrays in C, and they will be indexed @@ -1068,6 +1078,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type you based on data from the :cpp:class:`Compute` class. .. admonition:: Array index order + :class: tip Two-dimensional arrays returned from :f:func:`extract_compute` will be **transposed** from equivalent arrays in C, and they will be indexed @@ -1326,6 +1337,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type :rtype data: polymorphic .. admonition:: Array index order + :class: tip Two-dimensional global, per-atom, or local array data from :f:func:`extract_fix` will be **transposed** from equivalent arrays in @@ -1450,11 +1462,62 @@ Procedures Bound to the :f:type:`lammps` Derived Type an internal-style variable, an error is generated. :p character(len=*) name: name of the variable - :p read(c_double) val: new value to assign to the variable + :p real(c_double) val: new value to assign to the variable :to: :cpp:func:`lammps_set_internal_variable` -------- +.. f:function:: eval(expr) + + This function is a wrapper around :cpp:func:`lammps_eval` that takes a + LAMMPS equal style variable string, evaluates it and returns the resulting + scalar value as a floating-point number. + + .. versionadded:: 4Feb2025 + + :p character(len=\*) expr: string to be evaluated + :to: :cpp:func:`lammps_eval` + :r value [real(c_double)]: result of the evaluated string + +-------- + +.. f:subroutine:: clearstep_compute() + + Clear whether a compute has been invoked + + .. versionadded:: 4Feb2025 + + :to: :cpp:func:`lammps_clearstep_compute` + +-------- + +.. f:subroutine:: addstep_compute(nextstep) + + Add timestep to list of future compute invocations + if the compute has been invoked on the current timestep + + .. versionadded:: 4Feb2025 + + overloaded for 32-bit and 64-bit integer arguments + + :p integer(kind=8 or kind=4) nextstep: next timestep + :to: :cpp:func:`lammps_addstep_compute` + +-------- + +.. f:subroutine:: addstep_compute_all(nextstep) + + Add timestep to list of future compute invocations + + .. versionadded:: 4Feb2025 + + overloaded for 32-bit and 64-bit integer arguments + + :p integer(kind=8 or kind=4) nextstep: next timestep + :to: :cpp:func:`lammps_addstep_compute_all` + +-------- + .. f:subroutine:: gather_atoms(name, count, data) This function calls :cpp:func:`lammps_gather_atoms` to gather the named @@ -2036,7 +2099,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type -------- -.. f:subroutine:: create_atoms([id,] type, x, [v,] [image,] [bexpand]) +.. f:function:: create_atoms([id,] type, x, [v,] [image,] [bexpand]) This method calls :cpp:func:`lammps_create_atoms` to create additional atoms from a given list of coordinates and a list of atom types. Additionally, @@ -2065,6 +2128,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type will be created, not dropped, and the box dimensions will be extended. Default is ``.FALSE.`` :otype bexpand: logical,optional + :r atoms: number of created atoms + :rtype atoms: integer(c_int) :to: :cpp:func:`lammps_create_atoms` .. note:: @@ -2089,6 +2154,18 @@ Procedures Bound to the :f:type:`lammps` Derived Type -------- +.. f:subroutine:: create_molecule(id, jsonstr) + + Add molecule template from string with JSON data + + .. versionadded:: TBD + + :p character(len=\*) id: desired molecule-ID + :p character(len=\*) jsonstr: string with JSON data defining the molecule template + :to: :cpp:func:`lammps_create_molecule` + +-------- + .. f:function:: find_pair_neighlist(style[, exact][, nsub][, reqid]) Find index of a neighbor list requested by a pair style. @@ -2713,8 +2790,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type END SUBROUTINE external_callback END INTERFACE - where ``c_bigint`` is ``c_int`` if ``-DLAMMPS_SMALLSMALL`` was used and - ``c_int64_t`` otherwise; and ``c_tagint`` is ``c_int64_t`` if + where ``c_bigint`` is ``c_int64_t`` and ``c_tagint`` is ``c_int64_t`` if ``-DLAMMPS_BIGBIG`` was used and ``c_int`` otherwise. The argument *caller* to :f:subr:`set_fix_external_callback` is unlimited diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst index df42f6bd9d2..5b7d991e6bd 100644 --- a/doc/src/Howto.rst +++ b/doc/src/Howto.rst @@ -40,6 +40,7 @@ Settings howto Howto_walls Howto_nemd Howto_dispersion + Howto_bulk2slab Analysis howto ============== @@ -65,6 +66,7 @@ Force fields howto :name: force_howto :maxdepth: 1 + Howto_FFgeneral Howto_bioFF Howto_amoeba Howto_tip3p @@ -91,6 +93,7 @@ Packages howto Howto_manifold Howto_rheo Howto_spins + Howto_apip Tutorials howto =============== diff --git a/doc/src/Howto_FFgeneral.rst b/doc/src/Howto_FFgeneral.rst new file mode 100644 index 00000000000..1b96ae11197 --- /dev/null +++ b/doc/src/Howto_FFgeneral.rst @@ -0,0 +1,55 @@ +Some general force field considerations +======================================= + +A compact summary of the concepts, definitions, and properties of force +fields with explicit bonded interactions (like the ones discussed in +this HowTo) is given in :ref:`(Gissinger) `. + +A force field has 2 parts: the formulas that define its potential +functions and the coefficients used for a particular system. To assign +parameters it is first required to assign atom types. Those are not +only based on the elements, but also on the chemical environment due to +the atoms bound to them. This often follows the chemical concept of +*functional groups*. Example: a carbon atom bound with a single bond to +a single OH-group (alcohol) would be a different atom type than a carbon +atom bound to a methyl CH3 group (aliphatic carbon). The atom types +usually then determine the non-bonded Lennard-Jones parameters and the +parameters for bonds, angles, dihedrals, and impropers. On top of that, +partial charges have to be applied. Those are usually independent of +the atom types and are determined either for groups of atoms called +residues with some fitting procedure based on quantum mechanical +calculations, or based on some increment system that add or subtract +increments from the partial charge of an atom based on the types of +the neighboring atoms. + +Force fields differ in the strategies they employ to determine the +parameters and charge distribution in how generic or specific they are +which in turn has an impact on the accuracy (compare for example +CGenFF to CHARMM and GAFF to Amber). Because of the different +strategies, it is not a good idea to use a mix of parameters from +different force field *families* (like CHARMM, Amber, or GROMOS) +and that extends to the parameters for the solvent, especially +water. The publication describing the parameterization of a force +field will describe which water model to use. Changing the water +model usually leads to overall worse results (even if it may improve +on the water itself). + +In addition, one has to consider that *families* of force fields like +CHARMM, Amber, OPLS, or GROMOS have evolved over time and thus provide +different *revisions* of the force field parameters. These often +corresponds to changes in the functional form or the parameterization +strategies. This may also result in changes required for simulation +settings like the preferred cutoff or how Coulomb interactions are +computed (cutoff, smoothed/shifted cutoff, or long-range with Ewald +summation or equivalent). Unless explicitly stated in the publication +describing the force field, the Coulomb interaction cannot be chosen at +will but must match the revision of the force field. That said, +liberties may be taken during the initial equilibration of a system to +speed up the process, but not for production simulations. + +---------- + +.. _Typelabel2: + +**(Gissinger)** J. R. Gissinger, I. Nikiforov, Y. Afshar, B. Waters, M. Choi, D. S. Karls, A. Stukowski, W. Im, H. Heinz, A. Kohlmeyer, and E. B. Tadmor, J Phys Chem B, 128, 3282-3297 (2024). + diff --git a/doc/src/Howto_apip.rst b/doc/src/Howto_apip.rst new file mode 100644 index 00000000000..7f47c7cf259 --- /dev/null +++ b/doc/src/Howto_apip.rst @@ -0,0 +1,225 @@ +Adaptive-precision interatomic potentials (APIP) +================================================ + +The :ref:`PKG-APIP ` enables use of adaptive-precision potentials +as described in :ref:`(Immel) `. +In the context of this package, precision refers to the accuracy of an interatomic +potential. + +Modern machine-learning (ML) potentials translate the accuracy of DFT +simulations into MD simulations, i.e., ML potentials are more accurate +compared to traditional empirical potentials. +However, this accuracy comes at a cost: there is a considerable performance +gap between the evaluation of classical and ML potentials, e.g., the force +calculation of a classical EAM potential is 100-1000 times faster compared +to the ML-based ACE method. +The evaluation time difference results in a conflict between large time and +length scales on the one hand and accuracy on the other. +This conflict is resolved by an APIP model for simulations, in which the highest precision +is required only locally but not globally. + +An APIP model uses a precise but +expensive ML potential only for a subset of atoms, while a fast +potential is used for the remaining atoms. +Whether the precise or the fast potential is used is determined +by a continuous switching parameter :math:`\lambda_i` that can be defined for each +atom :math:`i`. +The switching parameter can be adjusted dynamically during a simulation or +kept constant as explained below. + +The potential energy :math:`E_i` of an atom :math:`i` described by an +adaptive-precision +interatomic potential is given by :ref:`(Immel) ` + +.. math:: + + E_i = \lambda_i E_i^\text{(fast)} + (1-\lambda_i) E_i^\text{(precise)}, + +whereas :math:`E_i^\text{(fast)}` is the potential energy of atom :math:`i` +according to a fast interatomic potential, +:math:`E_i^\text{(precise)}` is the potential energy according to a precise +interatomic potential and :math:`\lambda_i\in[0,1]` is the +switching parameter that decides how the potential energies are weighted. + +Adaptive-precision saves computation time when the computation of the +precise potential is not required for many atoms, i.e., when +:math:`\lambda_i=1` applies for many atoms. + +The currently implemented potentials are: + +.. list-table:: + :header-rows: 1 + + * - Fast potential + - Precise potential + * - :doc:`ACE ` + - :doc:`ACE ` + * - :doc:`EAM ` + - + +In theory, any short-range potential can be used for an adaptive-precision +interatomic potential. How to implement a new (fast or precise) +adaptive-precision +potential is explained in :ref:`here `. + +The switching parameter :math:`\lambda_i` that combines the two potentials +can be dynamically calculated during a +simulation. +Alternatively, one can set a constant switching parameter before the start +of a simulation. +To run a simulation with an adaptive-precision potential, one needs the +following components: + +.. tabs:: + + .. tab:: dynamic switching parameter + + #. :doc:`atom_style apip ` so that the switching parameter :math:`\lambda_i` can be stored. + #. A fast potential: :doc:`eam/apip ` or :doc:`pace/fast/apip `. + #. A precise potential: :doc:`pace/precise/apip `. + #. :doc:`pair_style lambda/input/apip ` to calculate :math:`\lambda_i^\text{input}`, from which :math:`\lambda_i` is calculated. + #. :doc:`fix lambda/apip ` to calculate the switching parameter :math:`\lambda_i`. + #. :doc:`pair_style lambda/zone/apip ` to calculate the spatial transition zone of the switching parameter. + #. :doc:`pair_style hybrid/overlay ` to combine the previously mentioned pair_styles. + #. :doc:`fix lambda_thermostat/apip ` to conserve the energy when switching parameters change. + #. :doc:`fix atom_weight/apip ` to approximate the load caused by every atom, as the computations of the pair_styles are only required for a subset of atoms. + #. :doc:`fix balance ` to perform dynamic load balancing with the calculated load. + + .. tab:: constant switching parameter + + #. :doc:`atom_style apip ` so that the switching parameter :math:`\lambda_i` can be stored. + #. A fast potential: :doc:`eam/apip ` or :doc:`pace/fast/apip `. + #. A precise potential: :doc:`pace/precise/apip `. + #. :doc:`set ` command to set the switching parameter :math:`\lambda_i`. + #. :doc:`pair_style hybrid/overlay ` to combine the previously mentioned pair_styles. + #. :doc:`fix atom_weight/apip ` to approximate the load caused by every atom, as the computations of the pair_styles are only required for a subset of atoms. + #. :doc:`fix balance ` to perform dynamic load balancing with the calculated load. + +---------- + +Example +""""""" +.. note:: + + How to select the values of the parameters of an adaptive-precision + interatomic potential is discussed in detail in :ref:`(Immel) `. + + +.. tabs:: + + .. tab:: dynamic switching parameter + + Lines like these would appear in the input script: + + + .. code-block:: LAMMPS + + atom_style apip + comm_style tiled + + pair_style hybrid/overlay eam/fs/apip pace/precise/apip lambda/input/csp/apip fcc cutoff 5.0 lambda/zone/apip 12.0 + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/precise/apip Cu.yace Cu + pair_coeff * * lambda/input/csp/apip + pair_coeff * * lambda/zone/apip + + fix 2 all lambda/apip 2.5 3.0 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda 0.01 + fix 3 all lambda_thermostat/apip N_rescaling 200 + fix 4 all atom_weight/apip 100 eam ace lambda/input lambda/zone all + + variable myweight atom f_4 + + fix 5 all balance 100 1.1 rcb weight var myweight + + First, the :doc:`atom_style apip ` and the communication style are set. + + .. note:: + Note, that :doc:`comm_style ` *tiled* is required for the style *rcb* of + :doc:`fix balance `, but not for APIP. + However, the flexibility offered by the balancing style *rcb*, compared to the + balancing style *shift*, is advantageous for APIP. + + An adaptive-precision EAM-ACE potential, for which the switching parameter + :math:`\lambda` is calculated from the CSP, is defined via + :doc:`pair_style hybrid/overlay `. + The fixes ensure that the switching parameter is calculated, the energy conserved, + the weight for the load balancing calculated and the load-balancing itself is done. + + .. tab:: constant switching parameter + + Lines like these would appear in the input script: + + .. code-block:: LAMMPS + + atom_style apip + comm_style tiled + + pair_style hybrid/overlay eam/fs/apip pace/precise/apip + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/precise/apip Cu.yace Cu + + # calculate lambda somehow + variable lambda atom ... + set group all apip/lambda v_lambda + + fix 4 all atom_weight/apip 100 eam ace lambda/input lambda/zone all + + variable myweight atom f_4 + + fix 5 all balance 100 1.1 rcb weight var myweight + + First, the :doc:`atom_style apip ` and the communication style are set. + + .. note:: + Note, that :doc:`comm_style ` *tiled* is required for the style *rcb* of + :doc:`fix balance `, but not for APIP. + However, the flexibility offered by the balancing style *rcb*, compared to the + balancing style *shift*, is advantageous for APIP. + + An adaptive-precision EAM-ACE potential is defined via + :doc:`pair_style hybrid/overlay `. + The switching parameter :math:`\lambda_i` of the adaptive-precision + EAM-ACE potential is set via the :doc:`set command `. + The parameter is not updated during the simulation. + Therefore, the potential is conservative. + The fixes ensure that the weight for the load balancing is calculated + and the load-balancing itself is done. + +---------- + +.. _implementing_new_apip_styles: + +Implementing new APIP pair styles +""""""""""""""""""""""""""""""""" + +One can introduce adaptive-precision to an existing pair style by modifying +the original pair style. +One should calculate the force +:math:`F_i = - \nabla_i \sum_j E_j^\text{original}` for a fast potential or +:math:`F_i = - (1-\nabla_i) \sum_j E_j^\text{original}` for a precise +potential from the original potential +energy :math:`E_j^\text{original}` to see where the switching parameter +:math:`\lambda_i` needs to be introduced in the force calculation. +The switching parameter :math:`\lambda_i` is known for all atoms :math:`i` +in force calculation routine. +One needs to introduce an abortion criterion based on :math:`\lambda_i` to +ensure that all not required calculations are skipped and compute time can +be saved. +Furthermore, one needs to provide the number of calculations and measure the +computation time. +Communication within the force calculation needs to be prevented to allow +effective load-balancing. +With communication, the load balancer cannot balance few calculations of the +precise potential on one processor with many computations of the fast +potential on another processor. + +All changes in the pair_style pace/apip compared to the pair_style pace +are annotated and commented. +Thus, the pair_style pace/apip can serve as an example for the implementation +of new adaptive-precision potentials. + +---------- + +.. _Immel2025_1: + +**(Immel)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) diff --git a/doc/src/Howto_barostat.rst b/doc/src/Howto_barostat.rst index 0c25e2c53cd..89ff4d183f8 100644 --- a/doc/src/Howto_barostat.rst +++ b/doc/src/Howto_barostat.rst @@ -10,20 +10,21 @@ and/or pressure (P) is specified by the user, and the thermostat or barostat attempts to equilibrate the system to the requested T and/or P. -Barostatting in LAMMPS is performed by :doc:`fixes `. Two +Barostatting in LAMMPS is performed by :doc:`fixes `. Three barostatting methods are currently available: Nose-Hoover (npt and -nph) and Berendsen: +nph), Berendsen, and various linear controllers in deform/pressure: * :doc:`fix npt ` * :doc:`fix npt/sphere ` * :doc:`fix npt/asphere ` * :doc:`fix nph ` * :doc:`fix press/berendsen ` +* :doc:`fix deform/pressure ` The :doc:`fix npt ` commands include a Nose-Hoover thermostat and barostat. :doc:`Fix nph ` is just a Nose/Hoover barostat; -it does no thermostatting. Both :doc:`fix nph ` and :doc:`fix press/berendsen ` can be used in conjunction -with any of the thermostatting fixes. +it does no thermostatting. The fixes :doc:`nph `, :doc:`press/berendsen `, and :doc:`deform/pressure ` +can be used in conjunction with any of the thermostatting fixes. As with the :doc:`thermostats `, :doc:`fix npt ` and :doc:`fix nph ` only use translational motion of the @@ -44,9 +45,9 @@ a temperature or pressure compute to a barostatting fix. .. note:: As with the thermostats, the Nose/Hoover methods (:doc:`fix npt ` and :doc:`fix nph `) perform time integration. - :doc:`Fix press/berendsen ` does NOT, so it should - be used with one of the constant NVE fixes or with one of the NVT - fixes. + :doc:`Fix press/berendsen ` and :doc:`fix deform/pressure ` + do NOT, so they should be used with one of the constant NVE fixes or with + one of the NVT fixes. Thermodynamic output, which can be setup via the :doc:`thermo_style ` command, often includes pressure diff --git a/doc/src/Howto_bioFF.rst b/doc/src/Howto_bioFF.rst index 92dd45b9b63..cf8e4ab13e6 100644 --- a/doc/src/Howto_bioFF.rst +++ b/doc/src/Howto_bioFF.rst @@ -1,22 +1,16 @@ CHARMM, AMBER, COMPASS, DREIDING, and OPLS force fields ======================================================= -A compact summary of the concepts, definitions, and properties of -force fields with explicit bonded interactions (like the ones discussed -in this HowTo) is given in :ref:`(Gissinger) `. - -A force field has 2 parts: the formulas that define it and the -coefficients used for a particular system. Here we only discuss -formulas implemented in LAMMPS that correspond to formulas commonly used -in the CHARMM, AMBER, COMPASS, and DREIDING force fields. Setting -coefficients is done either from special sections in an input data file -via the :doc:`read_data ` command or in the input script with -commands like :doc:`pair_coeff ` or :doc:`bond_coeff -` and so on. See the :doc:`Tools ` doc page for -additional tools that can use CHARMM, AMBER, or Materials Studio -generated files to assign force field coefficients and convert their -output into LAMMPS input. LAMMPS input scripts can also be generated by -`charmm-gui.org `_. +Here we only discuss formulas implemented in LAMMPS that correspond to +formulas commonly used in the CHARMM, AMBER, COMPASS, and DREIDING force +fields. Setting coefficients is done either from special sections in an +input data file via the :doc:`read_data ` command or in the +input script with commands like :doc:`pair_coeff ` or +:doc:`bond_coeff ` and so on. See the :doc:`Tools ` +doc page for additional tools that can use CHARMM, AMBER, or Materials +Studio generated files to assign force field coefficients and convert +their output into LAMMPS input. LAMMPS input scripts can also be +generated by `charmm-gui.org `_. CHARMM and AMBER ---------------- @@ -203,9 +197,11 @@ rather than individual force constants and geometric parameters that depend on the particular combinations of atoms involved in the bond, angle, or torsion terms. DREIDING has an :doc:`explicit hydrogen bond term ` to describe interactions involving a -hydrogen atom on very electronegative atoms (N, O, F). Unlike CHARMM -or AMBER, the DREIDING force field has not been parameterized for -considering solvents (like water). +hydrogen atom on very electronegative atoms (N, O, F). Unlike CHARMM or +AMBER, the DREIDING force field has not been parameterized for +considering solvents (like water) and has no rules for assigning +(partial) charges. That will seriously limit its accuracy when used for +simulating systems where those matter. See :ref:`(Mayo) ` for a description of the DREIDING force field @@ -272,10 +268,6 @@ compatible with a subset of OPLS interactions. ---------- -.. _Typelabel2: - -**(Gissinger)** J. R. Gissinger, I. Nikiforov, Y. Afshar, B. Waters, M. Choi, D. S. Karls, A. Stukowski, W. Im, H. Heinz, A. Kohlmeyer, and E. B. Tadmor, J Phys Chem B, 128, 3282-3297 (2024). - .. _howto-MacKerell: **(MacKerell)** MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field, Fischer, Gao, Guo, Ha, et al (1998). J Phys Chem, 102, 3586 . https://doi.org/10.1021/jp973084f diff --git a/doc/src/Howto_bpm.rst b/doc/src/Howto_bpm.rst index f2aa1fc0a35..f632ee61729 100644 --- a/doc/src/Howto_bpm.rst +++ b/doc/src/Howto_bpm.rst @@ -42,12 +42,14 @@ such as those created by pouring grains using :doc:`fix pour ---------- -Currently, there are two types of bonds included in the BPM package. The +Currently, there are three types of bonds included in the BPM package. The first bond style, :doc:`bond bpm/spring `, only applies pairwise, central body forces. Point particles must have :doc:`bond atom style ` and may be thought of as nodes in a spring network. An optional multibody term can be used to adjust the network's -Poisson's ratio. Alternatively, the second bond style, :doc:`bond bpm/rotational +Poisson's ratio. The :doc:`bpm/spring/plastic ` +bond style is similar except it adds a plastic yield strain. +Alternatively, the third bond style, :doc:`bond bpm/rotational `, resolves tangential forces and torques arising with the shearing, bending, and twisting of the bond due to rotation or displacement of particles. Particles are similar to those used in the diff --git a/doc/src/Howto_bulk2slab.rst b/doc/src/Howto_bulk2slab.rst new file mode 100644 index 00000000000..2c26961522e --- /dev/null +++ b/doc/src/Howto_bulk2slab.rst @@ -0,0 +1,160 @@ +=========================== +Convert bulk system to slab +=========================== + +A regularly encountered simulation problem is how to convert a bulk +system that has been run for a while to equilibrate into a slab system +with some vacuum space and free surfaces. The challenge here is that +one cannot just change the box dimensions with the :doc:`change_box +command ` or edit the box boundaries in a data file because +some atoms will have non-zero image flags from diffusing around. + +Changing the box dimensions results in an undesired displacement of +those atoms, since the image flags indicate how many times the box +length in x-, y-, or z-direction needs to be added or subtracted to get +the "unwrapped" coordinates. By changing the box dimension this +distance is changed and thus those atoms move unphysically relative to +their neighbors with zero image flags. Setting image flags forcibly to +zero creates problems because that could break apart molecules by having +one atom of a bond on the top of the system and the other at the bottom. + +.. _bulk2slab: +.. figure:: JPG/rhodo-both.jpg + :figwidth: 80% + :figclass: align-center + + Snapshots of the bulk Rhodopsin in lipid layer and water system (right) + and the generated slab geometry (left) + +.. admonition:: Disclaimer + :class: note + + The following workflow will work for many bulk systems, but not all. + Some systems cannot be converted (e.g. polymers with bonds to the + same molecule across periodic boundaries, sometimes called "infinite + polymers"). The amount of vacuum that needs to be added depends on + the length of the molecules where the system is split (the example + here splits where there is water with short molecules). In some + cases, the system may need to be re-centered in the box first using + the :doc:`displace_atoms command `. Also, the time + spent on strong thermalization and equilibration will depend on the + specific system and its thermodynamic conditions. + +Below is a suggested workflow using the :doc:`Rhodopsin benchmark input +` for demonstration. The figure shows the state *before* +the procedure on the left (with unwrapped atoms that have diffused out +of the box) and *after* on the right (with the vacuum added above and +below). The procedure is implemented by modifying a copy of the +``in.rhodo`` input file. The first lines up to and including the +:doc:`read_data command ` remain unchanged. Then we insert +the following lines to add vacuum to the z direction above and below the +system: + +.. code-block:: LAMMPS + + variable delta index 10.0 + reset_atoms image all + write_dump all custom rhodo-unwrap.lammpstrj id xu yu zu + change_box all z final $(zlo-2.0*v_delta) $(zhi+2.0*v_delta) & + boundary p p f + read_dump rhodo-unwrap.lammpstrj 0 x y z box no replace yes + kspace_modify slab 3.0 + +Specifically, the :doc:`variable delta ` (set to 10.0) +represents a distance that determines the amount of vacuum added: we add +twice its value in each direction to the z-dimension; thus in total +:math:`40 \AA` get added. The :doc:`reset_atoms image all +` command shall reset any image flags to become either 0 or +:math:`\pm 1` and thus have the minimum distance from the center of the +simulation box, but the correct relative distance for bonded atoms. + +The :doc:`write_dump command ` then writes out the resulting +*unwrapped* coordinates of the system. After expanding the box, +coordinates that were outside the box should now be inside and the +unwrapped coordinates will become "wrapped", while atoms outside the +periodic boundaries will be wrapped back into the box and their image +flags in those directions restored. + +The :doc:`change_box command ` adds the desired +distance to the low and high box boundary in z-direction and then changes +the :doc:`boundary to "p p f" ` which will force the image +flags in z-direction to zero and create an undesired displacement for +the atoms with non-zero image flags. + +With the :doc:`read_dump command ` we read back and replace +partially incorrect coordinates with the previously saved, unwrapped +coordinates. It is important to ignore the box dimensions stored in the +dump file. We want to preserve the expanded box. Finally, we turn on +the slab correction for the PPPM long-range solver with the +:doc:`kspace_modify command ` as required when using a +long range Coulomb solver for non-periodic z-dimension. + +Next we replace the :doc:`fix npt command ` with: + +.. code-block:: LAMMPS + + fix 2 nvt temp 300.0 300.0 10.0 + +We now have an open system and thus the adjustment of the cell in +z-direction is no longer required. Since splitting the bulk water +region where the vacuum is inserted, creates surface atoms with high +potential energy, we reduce the thermostat time constant from 100.0 to +10.0 to remove excess kinetic energy resulting from that change faster. + +Also the high potential energy of the surface atoms can cause that some +of them are ejected from the slab. In order to suppress that, we add +soft harmonic walls to push back any atoms that want to leave the slab. +To determine the position of the wall, we first need to to determine the +extent of the atoms in z-direction and then place the harmonic walls +based on that information: + +.. code-block:: LAMMPS + + compute zmin all reduce min z + compute zmax all reduce max z + thermo_style custom zlo c_zmin zhi c_zmax + run 0 post no + fix 3 all wall/harmonic zhi $(c_zmax+v_delta) 10.0 0.0 ${delta} & + zlo $(c_zmin-v_delta) 10.0 0.0 ${delta} + +The two :doc:`compute reduce ` command determine the +minimum and maximum z-coordinate across all atoms. In order to trigger +the execution of the compute commands we need to "consume" them. This +is done with the :doc:`thermo_style custom ` command +followed by the :doc:`run 0 ` command. This avoids and error +accessing the min/max values determined by the compute commands to +compute the location of the wall in lower and upper direction. This +uses the previously defined *delta* variable to determine the distance +of the wall from the extent of the system and the cutoff for the wall +interaction. This way only atoms that move beyond the min/max values in +z-direction will experience a restoring force, nudging them back to the +slab. The force constant of :math:`10.0 \frac{\mathrm{kcal/mol}}{\AA}` +was determined empirically. + +Adding these "restoring" soft walls assist in making the free surfaces +above and below the slab flat, instead of having rugged or ondulated +surfaces. The impact of the walls can be changed by adjusting the force +constant, cutoff, and position of the wall. + +Finally, we replace the :doc:`run 100 ` of the original input with: + +.. code-block:: LAMMPS + + run 1000 post no + + unfix 3 + fix 2 all nvt temp 300.0 300.0 100.0 + run 1000 post no + + write_data data.rhodo-slab + +This runs the system converted to a slab first for 1000 MD steps using +the walls and stronger Nose-Hoover thermostat. Then the walls are +removed with :doc:`unfix 3 ` and the thermostat time constant +reset to 100.0 and the system run for another 1000 steps. Finally the +resulting slab geometry is written to a new data file +``data.rhodo-slab`` with a :doc:`write_data command `. The +number of MD steps required to reach a proper equilibrium state is very +likely larger. The number of 1000 steps (corresponding to 2 +picoseconds) was chosen for demonstration purposes, so that the +procedure can be easily and quickly tested. diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst index 6b8fc82bad1..64acee47dd9 100644 --- a/doc/src/Howto_cmake.rst +++ b/doc/src/Howto_cmake.rst @@ -285,7 +285,7 @@ when used before the CMake directory, there may be a space between the can have boolean values (on/off, yes/no, or 1/0 are all valid) or are strings representing a choice, or a path, or are free format. If the string would contain whitespace, it must be put in quotes, for example -``-D CMAKE_TUNE_FLAGS="-ftree-vectorize -ffast-math"``. +``-D CMAKE_CXX_FLAGS="-O3 -Wall -ftree-vectorize -ffast-math"``. CMake variables fall into two categories: 1) common CMake variables that are used by default for any CMake configuration setup and 2) project @@ -341,8 +341,6 @@ Some common LAMMPS specific variables - compile some additional executables from the ``tools`` folder (default: ``off``) * - ``BUILD_DOC`` - include building the HTML format documentation for packaging/installing (default: ``off``) - * - ``CMAKE_TUNE_FLAGS`` - - common compiler flags, for optimization or instrumentation (default:) * - ``LAMMPS_MACHINE`` - when set to ``name`` the LAMMPS executable and library will be called ``lmp_name`` and ``liblammps_name.a`` * - ``FFT`` diff --git a/doc/src/Howto_github.rst b/doc/src/Howto_github.rst index 78a05f113c0..e95e1cca9d1 100644 --- a/doc/src/Howto_github.rst +++ b/doc/src/Howto_github.rst @@ -487,10 +487,10 @@ updates are back-ported from the *develop* branch to the *maintenance* branch and occasionally merged to *stable* as an update release. Furthermore, the naming of the release tags now follow the pattern -"patch_" to simplify comparisons between releases. -For stable releases additional "stable_" tags are +"patch\_" to simplify comparisons between releases. +For stable releases additional "stable\_" tags are applied and update releases are tagged with -"stable__update", Finally, all releases and +"stable\_\_update", Finally, all releases and submissions are subject to automatic testing and code checks to make sure they compile with a variety of compilers and popular operating systems. Some unit and regression testing is applied as well. @@ -498,3 +498,7 @@ systems. Some unit and regression testing is applied as well. A detailed discussion of the LAMMPS developer GitHub workflow can be found in the file `doc/github-development-workflow.md `_ + +.. raw:: latex + + \clearpage diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index 63cf859c57d..f6cfdefc81e 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -1,35 +1,25 @@ Using LAMMPS-GUI ================ +LAMMPS-GUI is a graphical text editor programmed using the `Qt Framework +`_ and customized for editing LAMMPS input files. It +is linked to the :ref:`LAMMPS library ` and thus can run +LAMMPS directly using the contents of the editor's text buffer as input. + +It *differs* from other known interfaces to LAMMPS in that it can +retrieve and display information from LAMMPS *while it is running*, +display visualizations created with the :doc:`dump image command +`, can launch the online LAMMPS documentation for known +LAMMPS commands and styles, and directly integrates with a collection +of LAMMPS tutorials (:ref:`Gravelle1 `). + This document describes **LAMMPS-GUI version 1.6**. ----- -LAMMPS-GUI is a graphical text editor customized for editing LAMMPS -input files that is linked to the :ref:`LAMMPS library ` -and thus can run LAMMPS directly using the contents of the editor's text -buffer as input. It can retrieve and display information from LAMMPS -while it is running, display visualizations created with the :doc:`dump -image command `, and is adapted specifically for editing -LAMMPS input files through text completion and reformatting, and linking -to the online LAMMPS documentation for known LAMMPS commands and styles. - -.. note:: +.. contents:: - Pre-compiled, ready-to-use LAMMPS-GUI executables for Linux x86\_64 - (Ubuntu 20.04LTS or later and compatible), macOS (version 11 aka Big - Sur or later), and Windows (version 10 or later) :ref:`are available - ` for download. Non-MPI LAMMPS executables (as - ``lmp``) for running LAMMPS from the command-line and :doc:`some - LAMMPS tools ` compiled executables are also included. - Also, the pre-compiled LAMMPS-GUI packages include the WHAM executables - from http://membrane.urmc.rochester.edu/content/wham/ for use with - LAMMPS tutorials. - - The source code for LAMMPS-GUI is included in the LAMMPS source code - distribution and can be found in the ``tools/lammps-gui`` folder. It - can be compiled alongside LAMMPS when :doc:`compiling with CMake - `. +---- LAMMPS-GUI tries to provide an experience similar to what people traditionally would have running LAMMPS using a command-line window and @@ -64,8 +54,8 @@ simple LAMMPS simulations. It is very suitable for tutorials on LAMMPS since you only need to learn how to use a single program for most tasks and thus time can be saved and people can focus on learning LAMMPS. The tutorials at https://lammpstutorials.github.io/ are specifically -updated for use with LAMMPS-GUI and can their tutorial materials can -be downloaded and loaded directly from the GUI. +updated for use with LAMMPS-GUI and their tutorial materials can +be downloaded and edited directly from the GUI. Another design goal is to keep the barrier low when replacing part of the functionality of LAMMPS-GUI with external tools. That said, LAMMPS-GUI @@ -78,10 +68,31 @@ has some unique functionality that is not found elsewhere: - monitoring of simulation progress - interactive visualization using the :doc:`dump image ` command with the option to copy-paste the resulting settings -- automatic slide show generation from dump image out at runtime -- automatic plotting of thermodynamics data at runtime +- automatic slide show generation from dump image output at runtime +- automatic plotting of thermodynamic data at runtime - inspection of binary restart files +.. admonition:: Download LAMMPS-GUI for your platform + :class: Hint + + Pre-compiled, ready-to-use LAMMPS-GUI executables for Linux x86\_64 + (Ubuntu 20.04LTS or later and compatible), macOS (version 11 aka Big + Sur or later), and Windows (version 10 or later) :ref:`are available + ` for download. Non-MPI LAMMPS executables (as + ``lmp``) for running LAMMPS from the command-line and :doc:`some + LAMMPS tools ` compiled executables are also included. Also, + the pre-compiled LAMMPS-GUI packages include the WHAM executables + from http://membrane.urmc.rochester.edu/content/wham/ for use with + LAMMPS tutorials documented in this paper (:ref:`Gravelle1 + `). + + The source code for LAMMPS-GUI is included in the LAMMPS source code + distribution and can be found in the ``tools/lammps-gui`` folder. It + can be compiled alongside LAMMPS when :doc:`compiling with CMake + `. + +----- + The following text provides a detailed tour of the features and functionality of LAMMPS-GUI. Suggestions for new features and reports of bugs are always welcome. You can use the :doc:`the same @@ -92,9 +103,12 @@ channels as for LAMMPS itself ` for that purpose. Installing Pre-compiled LAMMPS-GUI Packages ------------------------------------------- -LAMMPS-GUI is available as pre-compiled binary packages for Linux -x86\_64, macOS 11 and later, and Windows 10 and later. Alternately, it -can be compiled from source. +LAMMPS-GUI is available for download as pre-compiled binary packages for +Linux x86\_64 (Ubuntu 20.04LTS or later and compatible), macOS (version +11 aka Big Sur or later), and Windows (version 10 or later) from the +`LAMMPS release pages on GitHub `_. +A backup download location is at https://download.lammps.org/static/ +Alternately, LAMMPS-GUI can be compiled from source when building LAMMPS. Windows 10 and later ^^^^^^^^^^^^^^^^^^^^ @@ -294,7 +308,10 @@ of the *Output* window showing how many warnings and errors were detected and how many lines the entire output has. By clicking on the button on the right with the warning symbol or by using the keyboard shortcut `Ctrl-N` (`Command-N` on macOS), you can jump to the next -line with a warning or error. +line with a warning or error. If there is a URL pointing to additional +explanations in the online manual, that URL will be highlighted and +double-clicking on it shall open the corresponding manual page in +the web browser. The option is also available from the context menu. By default, the *Output* window is replaced each time a run is started. The runs are counted and the run number for the current run is displayed @@ -349,8 +366,13 @@ data or both. The smoothing uses a `Savitzky-Golay convolution filter window width (left) and order (right) parameters can be set in the boxes next to the drop down menu. Default settings are 10 and 4 which means that the smoothing window includes 10 points each to the left and the -right of the current data point and a fourth order polynomial is fit to -the data in the window. +right of the current data point for a total of 21 points and a fourth +order polynomial is fitted to the data in the window. + +The "Title:" and "Y:" input boxes allow to edit the text shown as the +plot title and the y-axis label, respectively. The text entered in the +"Title:" box is applied to *all* charts, while the "Y:" text changes +only the y-axis label of the currently *selected* plot. You can use the mouse to zoom into the graph (hold the left button and drag to mark an area) or zoom out (right click) and you can reset the @@ -382,6 +404,11 @@ here you get the compounded data set starting with the last change of output fields or timestep setting, while the export from the log will contain *all* YAML output but *segmented* into individual runs. +The *Preferences* dialog has a *Charts* tab, where you can configure +multiple chart-related settings, like the default title, colors for the +graphs, default choice of the raw / smooth graph selection, and the +default chart graph size. + Image Slide Show ---------------- @@ -461,11 +488,11 @@ correspond to (via their mass) and then colorize them in the image and set their atom diameters accordingly. If this is not possible, for instance when using reduced (= 'lj') :doc:`units `, then LAMMPS-GUI will check the current pair style and if it is a -Lennard-Jones type potential, it will extract the *sigma* parameter -for each atom type and assign atom diameters from those numbers. -For cases where atom diameters are not auto-detected, the *Atom size* field -can be edited and a suitable value set manually. The default value -is inferred from the x-direction lattice spacing. +Lennard-Jones type potential, it will extract the *sigma* parameter for +each atom type and assign atom diameters from those numbers. For cases +where atom diameters are not auto-detected, the *Atom size* field can be +edited and a suitable value set manually. The default value is inferred +from the x-direction lattice spacing. If elements cannot be detected the default sequence of colors of the :doc:`dump image ` command is assigned to the different atom @@ -480,22 +507,31 @@ types. |gui-image1| |gui-image2| The default image size, some default image quality settings, the view -style and some colors can be changed in the *Preferences* dialog -window. From the image viewer window further adjustments can be made: -actual image size, high-quality (SSAO) rendering, anti-aliasing, view -style, display of box or axes, zoom factor. The view of the system can -be rotated horizontally and vertically. It is also possible to only -display the atoms within a group defined in the input script (default is -"all"). The image can also be re-centered on the center of mass of the -selected group. After each change, the image is rendered again and the -display updated. The small palette icon on the top left is colored -while LAMMPS is running to render the new image; it is grayed out when -LAMMPS is finished. When there are many atoms to render and high -quality images with anti-aliasing are requested, re-rendering may take -several seconds. From the *File* menu of the image window, the -current image can be saved to a file (keyboard shortcut `Ctrl-S`) or -copied to the clipboard (keyboard shortcut `Ctrl-C`) for pasting the -image into another application. +style and some colors can be changed in the *Preferences* dialog window. +From the image viewer window further adjustments can be made: actual +image size, high-quality (SSAO) rendering, anti-aliasing, view style, +display of box or axes, zoom factor. The view of the system can be +rotated horizontally and vertically. + +It is also possible to display only the atoms within a :doc:`group +defined in the input script ` (default is "all"). The available +groups can be selected from the drop down list next to the "Group:" +label. Similarly, if there are :doc:`molecules defined in the input +`, it is possible to select one of them (default is "none") +and visualize it (it will be shown at the center of the simulation box). +While a molecule is selected, the group selection is disabled. It can +be restored by selecting the molecule "none". + +The image can also be re-centered on the center of mass of the selected +group. After each change, the image is rendered again and the display +updated. The small palette icon on the top left is colored while LAMMPS +is running to render the new image; it is grayed out when LAMMPS is +finished. When there are many atoms to render and high quality images +with anti-aliasing are requested, re-rendering may take several seconds. +From the *File* menu of the image window, the current image can be saved +to a file (keyboard shortcut `Ctrl-S`) or copied to the clipboard +(keyboard shortcut `Ctrl-C`) for pasting the image into another +application. From the *File* menu it is also possible to copy the current :doc:`dump image ` and :doc:`dump_modify ` @@ -720,6 +756,22 @@ output, charts, slide show, variables, or snapshot images. The default settings for their visibility can be changed in the *Preferences* dialog. +Tutorials +^^^^^^^^^ + +The *Tutorials* menu is to support the set of LAMMPS tutorials for +beginners and intermediate LAMMPS users documented in (:ref:`Gravelle1 +`). From the drop down menu you can select which of the +eight currently available tutorial sessions you want to begin. This +opens a 'wizard' dialog where you can choose in which folder you want to +work, whether you want that folder to be wiped from *any* files, whether +you want to download the solutions files (which can be large) to a +``solution`` sub-folder, and whether you want the corresponding +tutorial's online version opened in your web browser. The dialog will +then start downloading the files requested (download progress is +reported in the status line) and load the first input file for the +selected session into LAMMPS-GUI. + About ^^^^^ @@ -783,18 +835,21 @@ look of LAMMPS-GUI. The settings are grouped and each group is displayed within a tab. .. |guiprefs1| image:: JPG/lammps-gui-prefs-general.png - :width: 24% + :width: 19% .. |guiprefs2| image:: JPG/lammps-gui-prefs-accel.png - :width: 24% + :width: 19% .. |guiprefs3| image:: JPG/lammps-gui-prefs-image.png - :width: 24% + :width: 19% .. |guiprefs4| image:: JPG/lammps-gui-prefs-editor.png - :width: 24% + :width: 19% + +.. |guiprefs5| image:: JPG/lammps-gui-prefs-charts.png + :width: 19% -|guiprefs1| |guiprefs2| |guiprefs3| |guiprefs4| +|guiprefs1| |guiprefs2| |guiprefs3| |guiprefs4| |guiprefs5| General Settings: ^^^^^^^^^^^^^^^^^ @@ -848,6 +903,11 @@ General Settings: the plots in the *Charts* window in milliseconds. The default is to redraw the plots every 500 milliseconds. This is just for the drawing, data collection is managed with the previous setting. +- *HTTPS proxy setting:* Allows to enter a URL for an HTTPS proxy. This + may be needed when the LAMMPS input contains :doc:`geturl commands ` + or for downloading tutorial files from the *Tutorials* menu. If the + ``https_proxy`` environment variable was set externally, its value is + displayed but cannot be changed. Accelerators: ^^^^^^^^^^^^^ @@ -884,7 +944,7 @@ lists to select the background and box colors. Editor Settings: ^^^^^^^^^^^^^^^^ -This tab allows tweaking settings of the editor window. Specifically +This tab allows tweaking settings of the editor window. Specifically, the amount of padding to be added to LAMMPS commands, types or type ranges, IDs (e.g. for fixes), and names (e.g. for groups). The value set is the minimum width for the text element and it can be chosen in @@ -896,6 +956,16 @@ the completion pop-up window, and whether auto-save mode is enabled. In auto-save mode the editor buffer is saved before a run or before exiting LAMMPS-GUI. +Charts Settings: +---------------- + +This tab allows tweaking settings of the *Charts* window. Specifically, +one can set the default chart title (if the title contains '%f' it will +be replaced with the name of the current input file), one can select +whether by default the raw data, the smoothed data or both will be +plotted, one can set the colors for the two lines, the default smoothing +parameters, and the default size of the chart graph in pixels. + ----------- Keyboard Shortcuts @@ -976,10 +1046,25 @@ available (On macOS use the Command key instead of Ctrl/Control). - Ctrl+Shift+T - LAMMPS Tutorial -Further editing keybindings `are documented with the Qt documentation +Further keybindings of the editor window `are documented with the Qt +documentation `_. In case of conflicts the list above takes precedence. All other windows only support a subset of keyboard shortcuts listed above. Typically, the shortcuts `Ctrl-/` (Stop Run), `Ctrl-W` (Close Window), and `Ctrl-Q` (Quit Application) are supported. + +------------- + +.. _Gravelle1: + +**(Gravelle1)** Gravelle, Gissinger, Kohlmeyer, `arXiv:2503.14020 \[physics.comp-ph\] `_ (2025) + +.. _Gravelle2: + +**(Gravelle2)** Gravelle https://lammpstutorials.github.io/ + +.. raw:: latex + + \clearpage diff --git a/doc/src/Howto_moltemplate.rst b/doc/src/Howto_moltemplate.rst index 1b34169a4f3..cd5a1fb1008 100644 --- a/doc/src/Howto_moltemplate.rst +++ b/doc/src/Howto_moltemplate.rst @@ -2,14 +2,18 @@ Moltemplate Tutorial ==================== In this tutorial, we are going to use the tool :ref:`Moltemplate -` to set up a classical molecular dynamic simulation using -the :ref:`OPLS-AA force field `. The first -task is to describe an organic compound and create a complete input deck -for LAMMPS. The second task is to map the OPLS-AA force field to a -molecular sample created with an external tool, e.g. PACKMOL, and -exported as a PDB file. The files used in this tutorial can be found -in the ``tools/moltemplate/tutorial-files`` folder of the LAMMPS -source code distribution. +` from https://moltemplate.org/ to set up a classical +molecular dynamic simulation using the :ref:`OPLS-AA force field +`. The first task is to describe an organic compound and +create a complete input deck for LAMMPS. The second task is to use +moltemplate to build a polymer. The third task is to map the OPLS-AA +force field to a molecular sample created with an external tool, +e.g. PACKMOL, and exported as a PDB file. The files used in this +tutorial can be found in the ``tools/moltemplate/tutorial-files`` folder +of the LAMMPS source code distribution. + +Many more examples can be found here: https://moltemplate.org/examples.html + Simulating an organic solvent """"""""""""""""""""""""""""" @@ -17,14 +21,13 @@ Simulating an organic solvent This example aims to create a cubic box of the organic solvent formamide. -The first step is to create a molecular topology in the -LAMMPS-template (LT) file format representing a single molecule, which -will be stored in a Moltemplate object called ``_FAM inherits OPLSAA {}``. +The first step is to create a molecular topology in the LAMMPS-template +(LT) file format representing a single molecule, which will be +stored in a Moltemplate object called ``_FAM inherits OPLSAA {}``. This command states that the object ``_FAM`` is based on an existing object called ``OPLSAA``, which contains OPLS-AA parameters, atom type definitions, partial charges, masses and bond-angle rules for many organic and biological compounds. - The atomic structure is the starting point to populate the command ``write('Data Atoms') {}``, which will write the ``Atoms`` section in the LAMMPS data file. The OPLS-AA force field uses the ``atom_style full``, @@ -36,21 +39,23 @@ to the ``molID``, except that the same variable is used for the whole molecule. The atom types are assigned using ``@``-type variables. The assignment of atom types (e.g. ``@atom:177``, ``@atom:178``) is done using the OPLS-AA atom types defined in the "In Charges" section of the file -``oplsaa.lt``, looking for a reasonable match with the description of the atom. +``oplsaa2024.lt``, looking for a reasonable match with the description of the atom. The resulting file (``formamide.lt``) follows: .. code-block:: bash + import /usr/local/moltemplate/moltemplate/force_fields/oplsaa2024.lt # defines OPLSAA + _FAM inherits OPLSAA { # atomID molID atomType charge coordX coordY coordZ write('Data Atoms') { - $atom:C00 $mol @atom:177 0.00 0.100 0.490 0.0 - $atom:O01 $mol @atom:178 0.00 1.091 -0.250 0.0 - $atom:N02 $mol @atom:179 0.00 -1.121 -0.181 0.0 - $atom:H03 $mol @atom:182 0.00 -2.013 0.272 0.0 - $atom:H04 $mol @atom:182 0.00 -1.056 -1.190 0.0 - $atom:H05 $mol @atom:221 0.00 0.144 1.570 0.0 + $atom:C00 $mol @atom:235 0.00 0.100 0.490 0.0 + $atom:O01 $mol @atom:236 0.00 1.091 -0.250 0.0 + $atom:N02 $mol @atom:237 0.00 -1.121 -0.181 0.0 + $atom:H03 $mol @atom:240 0.00 -2.013 0.272 0.0 + $atom:H04 $mol @atom:240 0.00 -1.056 -1.190 0.0 + $atom:H05 $mol @atom:279 0.00 0.144 1.570 0.0 } # A list of the bonds in the molecule: @@ -64,16 +69,17 @@ The resulting file (``formamide.lt``) follows: } } -You don't have to specify the charge in this example because they will -be assigned according to the atom type. Analogously, only a -"Data Bond List" section is needed as the atom type will determine the -bond type. The other bonded interactions (e.g. angles, -dihedrals, and impropers) will be automatically generated by +You don't have to specify the charge in this example because the OPLSAA +force-field assigns charge according to the atom type. (This is not true +when using other force fields.) A "Data Bond List" section is needed as +the atom type will determine the bond type. The other bonded interactions +(e.g. angles, dihedrals, and impropers) will be automatically generated by Moltemplate. -If the simulation is non-neutral, or Moltemplate complains that you have -missing bond, angle, or dihedral types, this means at least one of your -atom types is incorrect. +If the simulation is not charge-neutral, or Moltemplate complains that +you have missing bond, angle, or dihedral types, this probably means that +at least one of your atom types is incorrect (or that perhaps there is no +suitable atom type currently defined in the ``oplsaa2024.lt`` file). The second step is to create a master file with instructions to build a starting structure and the LAMMPS commands to run an NPT simulation. The @@ -81,11 +87,9 @@ master file (``solv_01.lt``) follows: .. code-block:: bash - # Import the force field. - import /usr/local/moltemplate/moltemplate/force_fields/oplsaa.lt - import formamide.lt # after oplsaa.lt, as it depends on it. + import formamide.lt # Defines "_FAM" and OPLSAA - # Create the input sample. + # Distribute the molecules on a 5x5x5 cubic grid with spacing 4.6 solv = new _FAM [5].move( 4.6, 0, 0) [5].move( 0, 4.6, 0) [5].move( 0, 0, 4.6) @@ -98,8 +102,11 @@ master file (``solv_01.lt``) follows: -11.5 11.5 zlo zhi } - # Create an input deck for LAMMPS. - write_once("In Init"){ + # Note: The lines below in the "In Run" section are often omitted. + + write_once("In Run"){ + # Create an input deck for LAMMPS. + # Run an NPT simulation. # Input variables. variable run string solv_01 # output name variable ts equal 1 # timestep @@ -109,12 +116,6 @@ master file (``solv_01.lt``) follows: variable equi equal 5000 # Equilibration steps variable prod equal 30000 # Production steps - # PBC (set them before the creation of the box). - boundary p p p - } - - # Run an NPT simulation. - write_once("In Run"){ # Derived variables. variable tcouple equal \$\{ts\}*100 variable pcouple equal \$\{ts\}*1000 @@ -143,7 +144,7 @@ master file (``solv_01.lt``) follows: unfix NPT } -The first two commands insert the content of files ``oplsaa.lt`` and +The first two commands insert the content of files ``oplsaa2024.lt`` and ``formamide.lt`` into the master file. At this point, we can use the command ``solv = new _FAM [N]`` to create N copies of a molecule of type ``_FAM``. In this case, we create an array of 5*5*5 molecules on a cubic @@ -153,21 +154,37 @@ the sample was created from scratch, we also specify the simulation box size in the "Data Boundary" section. The LAMMPS setting for the force field are specified in the file -``oplsaa.lt`` and are written automatically in the input deck. We also +``oplsaa2024.lt`` and are written automatically in the input deck. We also specify the boundary conditions and a set of variables in -the "In Init" section. The remaining commands to run an NPT simulation +the "In Init" section. + +The remaining commands to run an NPT simulation are written in the "In Run" section. Note that in this script, LAMMPS variables are protected with the escape character ``\`` to distinguish them from Moltemplate variables, e.g. ``\$\{run\}`` is a LAMMPS variable that is written in the input deck as ``${run}``. +(Note: Moltemplate can be slow to run, so you need to change you run +settings frequently, I recommended moving those commands (from "In Run") +out of your .lt files and into a separate file. Moltemplate creates a +file named ``run.in.EXAMPLE`` for this purpose. You can put your run +settings and fixes that file and then invoke LAMMPS using +``mpirun -np 4 lmp -in run.in.EXAMPLE`` instead.) + + Compile the master file with: .. code-block:: bash - moltemplate.sh -overlay-all solv_01.lt + moltemplate.sh solv_01.lt + cleanup_moltemplate.sh # <-- optional: see below -And execute the simulation with the following: +(Note: The optional "cleanup_moltemplate.sh" command deletes +unused atom types, which sometimes makes LAMMPS run faster. +But it does not work with many-body pair styles or dreiding-style h-bonds. +Fortunately most force fields, including OPLSAA, don't use those features.) + +Then execute the simulation with the following: .. code-block:: bash @@ -180,15 +197,116 @@ And execute the simulation with the following: Snapshot of the sample at the beginning and end of the simulation. Rendered with Ovito. + +Building a simple polymer +""""""""""""""""""""""""" +Moltemplate is particularly useful for building polymers (and other molecules +with sub-units). As an simple example, consider butane: + +.. figure:: JPG/butane.jpg + +The ``butane.lt`` file below defines Butane as a polymer containing +4 monomers (of type ``CH3``, ``CH2``, ``CH2``, ``CH3``). + +.. code-block:: bash + + import /usr/local/moltemplate/moltemplate/force_fields/oplsaa2024.lt # defines OPLSAA + + CH3 inherits OPLSAA { + + # atomID molID atomType charge coordX coordY coordZ + write("Data Atoms") { + $atom:c $mol:... @atom:54 0.0 0.000000 0.4431163 0.000000 + $atom:h1 $mol:... @atom:60 0.0 0.000000 1.0741603 0.892431 + $atom:h2 $mol:... @atom:60 0.0 0.000000 1.0741603 -0.892431 + $atom:h3 $mol:... @atom:60 0.0 -0.892431 -0.1879277 0.000000 + } + # (Using "$mol:..." indicates this object ("CH3") is part of a larger + # molecule. Moltemplate will share the molecule-ID with that molecule.) + + # A list of the bonds within the "CH3" molecular sub-unit: + # BondID AtomID1 AtomID2 + write('Data Bond List') { + $bond:ch1 $atom:c $atom:h1 + $bond:ch2 $atom:c $atom:h2 + $bond:ch3 $atom:c $atom:h3 + } + } + + CH2 inherits OPLSAA { + + # atomID molID atomType charge coordX coordY coordZ + write("Data Atoms") { + $atom:c $mol:... @atom:57 0.0 0.000000 0.4431163 0.000000 + $atom:h1 $mol:... @atom:60 0.0 0.000000 1.0741603 0.892431 + $atom:h2 $mol:... @atom:60 0.0 0.000000 1.0741603 -0.892431 + } + + # A list of the bonds within the "CH2" molecular sub-unit: + # BondID AtomID1 AtomID2 + write('Data Bond List') { + $bond:ch1 $atom:c $atom:h1 + $bond:ch2 $atom:c $atom:h2 + } + } + + Butane inherits OPLSAA { + + create_var {$mol} # optional:force all monomers to share the same molecule-ID + + # - Create 4 monomers + # - Move them along the X axis using ".move()", + # - Rotate them 180 degrees with respect to the previous monomer + monomer1 = new CH3 + monomer2 = new CH2.rot(180,1,0,0).move(1.2533223,0,0) + monomer3 = new CH2.move(2.5066446,0,0) + monomer4 = new CH3.rot(180,0,0,1).move(3.7599669,0,0) + + # A list of the bonds connecting different monomers together: + write('Data Bond List') { + $bond:b1 $atom:monomer1/c $atom:monomer2/c + $bond:b2 $atom:monomer2/c $atom:monomer3/c + $bond:b3 $atom:monomer3/c $atom:monomer4/c + } + } + +Again, you don't have to specify the charge in this example because OPLSAA +assigns charges according to the atom type. + +This ``Butane`` object is a molecule which can be used anywhere other molecules +can be used. (You can arrange ``Butane`` molecules on a lattice, as we did previously. +You can also modify individual butane molecules by adding or deleting atoms or bonds. +You can add bonds between specific butane molecules or use ``Butane`` as a +sub-unit to define even larger molecules. See the moltemplate manual for details.) + + + + + + +How to build a complex polymer +"""""""""""""""""""""""""""""""""""""""""" +A similar procedure can be used to create more complicated polymers, +such as the NIPAM polymer example shown below. For details, see: + +https://github.com/jewettaij/moltemplate/tree/master/examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions + + + + Mapping an existing structure """"""""""""""""""""""""""""" Another helpful way to use Moltemplate is mapping an existing molecular -sample to a force field. This is useful when a complex sample is -assembled from different simulations or created with specialized -software (e.g. PACKMOL). As in the previous example, all molecular -species in the sample must be defined using single-molecule Moltemplate -objects. For this example, we use a short polymer in a box containing +sample to a force field. This is useful when a complex sample is assembled +from different simulations or created with specialized software (e.g. PACKMOL). +(Note: The previous link shows how to build this entire system from scratch +using only moltemplate. However here we will assume instead that we obtained +a PDB file for this system using PACKMOL.) + +As in the previous examples, all molecular species in the sample +are defined using single-molecule Moltemplate objects. +For this example, we use a short polymer in a box containing water molecules and ions in the PDB file ``model.pdb``. It is essential to understand that the order of atoms in the PDB file @@ -246,25 +364,25 @@ The resulting master LT file defining short annealing at a fixed volume .. code-block:: bash # Use the OPLS-AA force field for all species. - import /usr/local/moltemplate/moltemplate/force_fields/oplsaa.lt + import /usr/local/moltemplate/moltemplate/force_fields/oplsaa2024.lt import PolyNIPAM.lt # Define the SPC water and ions as in the OPLS-AA Ca inherits OPLSAA { write("Data Atoms"){ - $atom:a1 $mol:. @atom:354 0.0 0.00000 0.00000 0.000000 + $atom:a1 $mol:. @atom:412 0.0 0.00000 0.00000 0.000000 } } Cl inherits OPLSAA { write("Data Atoms"){ - $atom:a1 $mol:. @atom:344 0.0 0.00000 0.00000 0.000000 + $atom:a1 $mol:. @atom:401 0.0 0.00000 0.00000 0.000000 } } SPC inherits OPLSAA { write("Data Atoms"){ - $atom:O $mol:. @atom:76 0. 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:77 0. 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:77 0. -0.8164904 0.00000 0.5773590 + $atom:O $mol:. @atom:9991 0. 0.0000000 0.00000 0.0000000 + $atom:H1 $mol:. @atom:9990 0. 0.8164904 0.00000 0.5773590 + $atom:H2 $mol:. @atom:9990 0. -0.8164904 0.00000 0.5773590 } write("Data Bond List") { $bond:OH1 $atom:O $atom:H1 @@ -285,8 +403,15 @@ The resulting master LT file defining short annealing at a fixed volume 0 26 zlo zhi } - # Define the input variables. write_once("In Init"){ + boundary p p p # "p p p" is the default. This line is optional. + neighbor 3 bin # (This line is also optional in this example.) + } + + # Note: The lines below in the "In Run" section are often omitted. + + # Run an NVT simulation. + write_once("In Run"){ # Input variables. variable run string sample01 # output name variable ts equal 2 # timestep @@ -294,13 +419,6 @@ The resulting master LT file defining short annealing at a fixed volume variable p equal 1. # equilibrium pressure variable equi equal 30000 # equilibration steps - # PBC (set them before the creation of the box). - boundary p p p - neighbor 3 bin - } - - # Run an NVT simulation. - write_once("In Run"){ # Set the output. thermo 1000 thermo_style custom step etotal evdwl ecoul elong ebond eangle & @@ -314,8 +432,8 @@ The resulting master LT file defining short annealing at a fixed volume write_data \$\{run\}.min # Set the constrains. - group watergroup type @atom:76 @atom:77 - fix 0 watergroup shake 0.0001 10 0 b @bond:042_043 a @angle:043_042_043 + group watergroup type @atom:9991 @atom:9990 + fix 0 watergroup shake 0.0001 10 0 b @bond:spcO_spcH a @angle:spcH_spcO_spcH # Short annealing. timestep \$\{ts\} @@ -327,7 +445,7 @@ The resulting master LT file defining short annealing at a fixed volume In this example, the water model is SPC and it is defined in the -``oplsaa.lt`` file with atom types ``@atom:76`` and ``@atom:77``. For +``oplsaa2024.lt`` file with atom types ``@atom:9991`` and ``@atom:9990``. For water we also use the ``group`` and ``fix shake`` commands with Moltemplate ``@``-type variables, to ensure consistency with the numerical values assigned during compilation. To identify the bond and @@ -336,19 +454,20 @@ are: .. code-block:: bash - replace{ @atom:76 @atom:76_b042_a042_d042_i042 } - replace{ @atom:77 @atom:77_b043_a043_d043_i043 } + replace{ @atom:9991 @atom:9991_bspcO_aspcO_dspcO_ispcO } + replace{ @atom:9990 @atom:9990_bspcH_aspcH_dspcH_ispcH } From which we can identify the following "Data Bonds By Type": -``@bond:042_043 @atom:*_b042*_a*_d*_i* @atom:*_b043*_a*_d*_i*`` and -"Data Angles By Type": ``@angle:043_042_043 @atom:*_b*_a043*_d*_i* -@atom:*_b*_a042*_d*_i* @atom:*_b*_a043*_d*_i*`` +``@bond:spcO_spcH @atom:*_bspcO*_a*_d*_i* @atom:*_bspcH*_a*_d*_i*`` +and "Data Angles By Type": +``@angle:spcH_spcO_spcH @atom:*_b*_aspcH*_d*_i* @atom:*_b*_aspcO*_d*_i* @atom:*_b*_aspcH*_d*_i*`` Compile the master file with: .. code-block:: bash - moltemplate.sh -overlay-all -pdb model.pdb sample01.lt + moltemplate.sh -pdb model.pdb sample01.lt + cleanup_moltemplate.sh And execute the simulation with the following: @@ -363,8 +482,13 @@ And execute the simulation with the following: Sample visualized with Ovito loading the trajectory into the DATA file written after minimization. + ------------ -.. _OPLSAA96: +.. _oplsaa2024: + +**(OPLS-AA)** Jorgensen, W.L., Ghahremanpour, M.M., Saar, A., Tirado-Rives, J., J. Phys. Chem. B, 128(1), 250-262 (2024). + +.. _Moltemplate1: -**(OPLS-AA)** Jorgensen, Maxwell, Tirado-Rives, J Am Chem Soc, 118(45), 11225-11236 (1996). +**(Moltemplate)** Jewett et al., J. Mol. Biol., 433(11), 166841 (2021) diff --git a/doc/src/Howto_peri.rst b/doc/src/Howto_peri.rst index 29eb685c81a..fa299e7f844 100644 --- a/doc/src/Howto_peri.rst +++ b/doc/src/Howto_peri.rst @@ -197,7 +197,7 @@ The LPS model has a force scalar state .. math:: \underline{t} = \frac{3K\theta}{m}\underline{\omega}\,\underline{x} + - \alpha \underline{\omega}\,\underline{e}^{\rm d}, \qquad\qquad\textrm{(3)} + \alpha \underline{\omega}\,\underline{e}^\mathrm{d}, \qquad\qquad\textrm{(3)} with :math:`K` the bulk modulus and :math:`\alpha` related to the shear modulus :math:`G` as @@ -242,14 +242,14 @@ scalar state are defined, respectively, as .. math:: - \underline{e}^{\rm i}=\frac{\theta \underline{x}}{3}, \qquad - \underline{e}^{\rm d} = \underline{e}- \underline{e}^{\rm i}, + \underline{e}^\mathrm{i}=\frac{\theta \underline{x}}{3}, \qquad + \underline{e}^\mathrm{d} = \underline{e}- \underline{e}^\mathrm{i}, where the arguments of the state functions and the vectors on which they operate are omitted for simplicity. We note that the LPS model is linear in the dilatation :math:`\theta`, and in the deviatoric part of the -extension :math:`\underline{e}^{\rm d}`. +extension :math:`\underline{e}^\mathrm{d}`. .. note:: diff --git a/doc/src/Howto_python.rst b/doc/src/Howto_python.rst index bfb182d9898..ee919e96e7e 100644 --- a/doc/src/Howto_python.rst +++ b/doc/src/Howto_python.rst @@ -62,17 +62,17 @@ with :ref:`PNG, JPEG and FFMPEG output support ` enabled. cd $LAMMPS_DIR/src - # add packages if necessary + # add LAMMPS packages if necessary make yes-MOLECULE make yes-PYTHON # compile shared library using Makefile make mpi mode=shlib LMP_INC="-DLAMMPS_PNG -DLAMMPS_JPEG -DLAMMPS_FFMPEG" JPG_LIB="-lpng -ljpeg" -Step 2: Installing the LAMMPS Python package -"""""""""""""""""""""""""""""""""""""""""""" +Step 2: Installing the LAMMPS Python module +""""""""""""""""""""""""""""""""""""""""""" -Next install the LAMMPS Python package into your current Python installation with: +Next install the LAMMPS Python module into your current Python installation with: .. code-block:: bash @@ -89,6 +89,29 @@ privileges) or into your personal Python module folder. Recompiling the shared library requires re-installing the Python package. +.. _externally_managed: + +.. admonition:: Handling an "externally-managed-environment" Error + :class: Hint + + Some Python installations made through Linux distributions + (e.g. Ubuntu 24.04LTS or later) will prevent installing the LAMMPS + Python module into a system folder or a corresponding folder of the + individual user as attempted by ``make install-python`` with an error + stating that an *externally managed* python installation must be only + managed by the same package package management tool. This is an + optional setting, so not all Linux distributions follow it currently + (Spring 2025). The reasoning and explanations for this error can be + found in the `Python Packaging User Guide + `_ + + These guidelines suggest to create a virtual environment and install + the LAMMPS Python module there (see below). This is generally a good + idea and the LAMMPS developers recommend this, too. If, however, you + want to proceed and install the LAMMPS Python module regardless, you + can install the "wheel" file (see above) manually with the ``pip`` + command by adding the ``--break-system-packages`` flag. + Installation inside of a virtual environment ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ diff --git a/doc/src/Howto_spc.rst b/doc/src/Howto_spc.rst index 00bd8a1b10d..f84d7797d2f 100644 --- a/doc/src/Howto_spc.rst +++ b/doc/src/Howto_spc.rst @@ -1,5 +1,5 @@ -SPC water model -=============== +SPC and SPC/E water model +========================= The SPC water model specifies a 3-site rigid water molecule with charges and Lennard-Jones parameters assigned to each of the three atoms. diff --git a/doc/src/Howto_thermostat.rst b/doc/src/Howto_thermostat.rst index fe53fff5405..bda3bc6cb4f 100644 --- a/doc/src/Howto_thermostat.rst +++ b/doc/src/Howto_thermostat.rst @@ -21,9 +21,14 @@ can be invoked via the *dpd/tstat* pair style: * :doc:`fix nvt/sllod ` * :doc:`fix temp/berendsen ` * :doc:`fix temp/csvr ` +* :doc:`fix ffl ` +* :doc:`fix gjf ` +* :doc:`fix gld ` +* :doc:`fix gle ` * :doc:`fix langevin ` * :doc:`fix temp/rescale ` * :doc:`pair_style dpd/tstat ` +* :doc:`pair_style dpd/ext/tstat ` :doc:`Fix nvt ` only thermostats the translational velocity of particles. :doc:`Fix nvt/sllod ` also does this, @@ -82,10 +87,10 @@ that: .. note:: - Only the nvt fixes perform time integration, meaning they update + Not all thermostat fixes perform time integration, meaning they update the velocities and positions of particles due to forces and velocities respectively. The other thermostat fixes only adjust velocities; they - do NOT perform time integration updates. Thus they should be used in + do NOT perform time integration updates. Thus, they should be used in conjunction with a constant NVE integration fix such as these: * :doc:`fix nve ` diff --git a/doc/src/Howto_tip4p.rst b/doc/src/Howto_tip4p.rst index 47a1b9b5787..76c470d6159 100644 --- a/doc/src/Howto_tip4p.rst +++ b/doc/src/Howto_tip4p.rst @@ -1,5 +1,5 @@ -TIP4P water model -================= +TIP4P and OPC water models +========================== The four-point TIP4P rigid water model extends the traditional :doc:`three-point TIP3P ` model by adding an additional @@ -9,9 +9,11 @@ the oxygen along the bisector of the HOH bond angle. A bond style of :doc:`harmonic ` and an angle style of :doc:`harmonic ` or :doc:`charmm ` should also be used. In case of rigid bonds also bond style :doc:`zero ` and angle -style :doc:`zero ` can be used. +style :doc:`zero ` can be used. Very similar to the TIP4P +model is the OPC water model. It can be realized the same way as TIP4P +but has different geometry and force field parameters. -There are two ways to implement TIP4P water in LAMMPS: +There are two ways to implement TIP4P-like water in LAMMPS: #. Use a specially written pair style that uses the :ref:`TIP3P geometry ` without the point M. The point M location is then @@ -21,7 +23,10 @@ There are two ways to implement TIP4P water in LAMMPS: computationally very efficient, but the charge distribution in space is only correct within the tip4p labeled styles. So all other computations using charges will "see" the negative charge incorrectly - on the oxygen atom. + located on the oxygen atom unless they are specially written for using + the TIP4P geometry internally as well, e.g. :doc:`compute dipole/tip4p + `, :doc:`fix efield/tip4p `, or + :doc:`kspace_style pppm/tip4p `. This can be done with the following pair styles for Coulomb with a cutoff: @@ -68,77 +73,90 @@ TIP4P/2005 model :ref:`(Abascal2) ` and a version of TIP4P parameters adjusted for use with a long-range Coulombic solver (e.g. Ewald or PPPM in LAMMPS). Note that for implicit TIP4P models the OM distance is specified in the :doc:`pair_style ` command, -not as part of the pair coefficients. +not as part of the pair coefficients. Also parameters for the OPC +model (:ref:`Izadi `) are provided. .. list-table:: :header-rows: 1 - :widths: 36 19 13 15 17 + :widths: 40 12 12 14 11 11 * - Parameter - TIP4P (original) - TIP4P/Ice - TIP4P/2005 - TIP4P (Ewald) + - OPC * - O mass (amu) - 15.9994 - 15.9994 - 15.9994 - 15.9994 + - 15.9994 * - H mass (amu) - 1.008 - 1.008 - 1.008 - 1.008 + - 1.008 * - O or M charge (:math:`e`) - -1.040 - -1.1794 - -1.1128 - -1.04844 + - -1.3582 * - H charge (:math:`e`) - 0.520 - 0.5897 - 0.5564 - 0.52422 + - 0.6791 * - LJ :math:`\epsilon` of OO (kcal/mole) - 0.1550 - 0.21084 - 0.1852 - 0.16275 + - 0.21280 * - LJ :math:`\sigma` of OO (:math:`\AA`) - 3.1536 - 3.1668 - 3.1589 - 3.16435 + - 3.1660 * - LJ :math:`\epsilon` of HH, MM, OH, OM, HM (kcal/mole) - 0.0 - 0.0 - 0.0 - 0.0 + - 0.0 * - LJ :math:`\sigma` of HH, MM, OH, OM, HM (:math:`\AA`) - 1.0 - 1.0 - 1.0 - 1.0 + - 1.0 * - :math:`r_0` of OH bond (:math:`\AA`) - 0.9572 - 0.9572 - 0.9572 - 0.9572 + - 0.8724 * - :math:`\theta_0` of HOH angle - 104.52\ :math:`^{\circ}` - 104.52\ :math:`^{\circ}` - 104.52\ :math:`^{\circ}` - 104.52\ :math:`^{\circ}` + - 103.60\ :math:`^{\circ}` * - OM distance (:math:`\AA`) - 0.15 - 0.1577 - 0.1546 - 0.1250 + - 0.1594 -Note that the when using the TIP4P pair style, the neighbor list cutoff +Note that the when using a TIP4P pair style, the neighbor list cutoff for Coulomb interactions is effectively extended by a distance 2 \* (OM distance), to account for the offset distance of the fictitious charges -on O atoms in water molecules. Thus it is typically best in an +on O atoms in water molecules. Thus, it is typically best in an efficiency sense to use a LJ cutoff >= Coulomb cutoff + 2\*(OM distance), to shrink the size of the neighbor list. This leads to slightly larger cost for the long-range calculation, so you can test the @@ -192,6 +210,94 @@ file changed): run 20000 write_data tip4p-implicit.data nocoeff +When constructing an OPC model, we cannot use the ``tip3p.mol`` file due +to the different geometry. Below is a molecule file providing the 3 +sites of an implicit OPC geometry for use with TIP4P styles. Note, that +the "Shake" and "Special" sections are missing here. Those will be +auto-generated by LAMMPS when the molecule file is loaded *after* the +simulation box has been created. These sections are required only when +the molecule file is loaded *before*. + +.. _opc3p_molecule: +.. code-block:: + + # Water molecule. 3 point geometry for OPC model + + 3 atoms + 2 bonds + 1 angles + + Coords + + 1 0.00000 -0.06037 0.00000 + 2 0.68558 0.50250 0.00000 + 3 -0.68558 0.50250 0.00000 + + Types + + 1 1 # O + 2 2 # H + 3 2 # H + + Charges + + 1 -1.3582 + 2 0.6791 + 3 0.6791 + + Bonds + + 1 1 1 2 + 2 1 1 3 + + Angles + + 1 1 2 1 3 + +Below is a LAMMPS input file using the implicit method to implement +the OPC model using the molecule file from above and including the +PPPM long-range Coulomb solver. + +.. code-block:: LAMMPS + + units real + atom_style full + region box block -5 5 -5 5 -5 5 + create_box 2 box bond/types 1 angle/types 1 & + extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 + + mass 1 15.9994 + mass 2 1.008 + + pair_style lj/cut/tip4p/long 1 2 1 1 0.1594 12.0 + pair_coeff 1 1 0.2128 3.166 + pair_coeff 2 2 0.0 1.0 + + bond_style zero + bond_coeff 1 0.8724 + + angle_style zero + angle_coeff 1 103.6 + + kspace_style pppm/tip4p 1.0e-5 + + molecule water opc3p.mol # this file has the OPC geometry but is without M + create_atoms 0 random 33 34564 NULL mol water 25367 overlap 1.33 + + fix rigid all shake 0.001 10 10000 b 1 a 1 + minimize 0.0 0.0 1000 10000 + + reset_timestep 0 + timestep 1.0 + velocity all create 300.0 5463576 + fix integrate all nvt temp 300 300 100.0 + + thermo_style custom step temp press etotal pe + + thermo 1000 + run 20000 + write_data opc-implicit.data nocoeff + Below is the code for a LAMMPS input file using the explicit method and a TIP4P molecule file. Because of using :doc:`fix rigid/small ` no bonds need to be defined and thus no extra storage needs @@ -279,3 +385,8 @@ Phys, 79, 926 (1983). **(Abascal2)** Abascal, J Chem Phys, 123, 234505 (2005) https://doi.org/10.1063/1.2121687 + +.. _Izadi: + +**(Izadi)** Izadi, Anandakrishnan, Onufriev, J. Phys. Chem. Lett., 5, 21, 3863 (2014) + https://doi.org/10.1021/jz501780a diff --git a/doc/src/Howto_triclinic.rst b/doc/src/Howto_triclinic.rst index 3529579d653..24ac66e1034 100644 --- a/doc/src/Howto_triclinic.rst +++ b/doc/src/Howto_triclinic.rst @@ -249,23 +249,23 @@ as follows: .. math:: - a = & {\rm lx} \\ - b^2 = & {\rm ly}^2 + {\rm xy}^2 \\ - c^2 = & {\rm lz}^2 + {\rm xz}^2 + {\rm yz}^2 \\ - \cos{\alpha} = & \frac{{\rm xy}*{\rm xz} + {\rm ly}*{\rm yz}}{b*c} \\ - \cos{\beta} = & \frac{\rm xz}{c} \\ - \cos{\gamma} = & \frac{\rm xy}{b} \\ + a = & \mathrm{lx} \\ + b^2 = & \mathrm{ly}^2 + \mathrm{xy}^2 \\ + c^2 = & \mathrm{lz}^2 + \mathrm{xz}^2 + \mathrm{yz}^2 \\ + \cos{\alpha} = & \frac{\mathrm{xy}*\mathrm{xz} + \mathrm{ly}*\mathrm{yz}}{b*c} \\ + \cos{\beta} = & \frac{\mathrm{xz}}{c} \\ + \cos{\gamma} = & \frac{\mathrm{xy}}{b} \\ The inverse relationship can be written as follows: .. math:: - {\rm lx} = & a \\ - {\rm xy} = & b \cos{\gamma} \\ - {\rm xz} = & c \cos{\beta}\\ - {\rm ly}^2 = & b^2 - {\rm xy}^2 \\ - {\rm yz} = & \frac{b*c \cos{\alpha} - {\rm xy}*{\rm xz}}{\rm ly} \\ - {\rm lz}^2 = & c^2 - {\rm xz}^2 - {\rm yz}^2 \\ + \mathrm{lx} = & a \\ + \mathrm{xy} = & b \cos{\gamma} \\ + \mathrm{xz} = & c \cos{\beta}\\ + \mathrm{ly}^2 = & b^2 - \mathrm{xy}^2 \\ + \mathrm{yz} = & \frac{b*c \cos{\alpha} - \mathrm{xy}*\mathrm{xz}}{\mathrm{ly}} \\ + \mathrm{lz}^2 = & c^2 - \mathrm{xz}^2 - \mathrm{yz}^2 \\ The values of *a*, *b*, *c*, :math:`\alpha` , :math:`\beta`, and :math:`\gamma` can be printed out or accessed by computes using the diff --git a/doc/src/Install_git.rst b/doc/src/Install_git.rst index 5108009a736..30a96c6e5da 100644 --- a/doc/src/Install_git.rst +++ b/doc/src/Install_git.rst @@ -12,26 +12,17 @@ several advantages: LAMMPS. For that, you should first create your own :doc:`fork on GitHub `, though. -You must have `git `_ installed on your system to use the -commands explained below to communicate with the git servers on -GitHub. For people still using subversion (svn), GitHub also -provides `limited support for subversion clients `_. - -.. note:: - - As of October 2016, the official home of public LAMMPS development is - on GitHub. The previously advertised LAMMPS git repositories on - git.lammps.org and bitbucket.org are now offline or deprecated. +You must have `git `_ installed on your system to use the commands +explained below to communicate with the git servers on GitHub. .. _git: https://git-scm.com -.. _svn: https://help.github.com/en/github/importing-your-projects-to-github/working-with-subversion-on-github You can follow the LAMMPS development on 4 different git branches: * **develop** : this branch follows the ongoing development and is updated with every merge commit of a pull request -* **release** : this branch is updated with every "feature release"; - updates are always "fast-forward" merges from *develop* +* **release** : this branch is updated with every "feature release" + and updates are always "fast-forward" merges from *develop* * **maintenance** : this branch collects back-ported bug fixes from the *develop* branch to the *stable* branch. It is used to update the *stable* branch for "stable update releases". @@ -52,6 +43,7 @@ your machine and "release" is one of the 3 branches listed above. between them at any time using "git checkout ".) .. admonition:: Saving time and disk space when using ``git clone`` + :class: note The complete git history of the LAMMPS project is quite large because it contains the entire commit history of the project since fall 2006, diff --git a/doc/src/Install_mac.rst b/doc/src/Install_mac.rst index 452a8fd460d..c8e21e8cfec 100644 --- a/doc/src/Install_mac.rst +++ b/doc/src/Install_mac.rst @@ -5,8 +5,7 @@ LAMMPS can be downloaded, built, and configured for macOS with `Homebrew `_. (Alternatively, see the installation instructions for :doc:`downloading an executable via Conda `.) The following LAMMPS packages are unavailable at this time because of -additional requirements not yet met: GPU, KOKKOS, MSCG, POEMS, -VORONOI. +additional requirements not yet met: GPU, KOKKOS. After installing Homebrew, you can install LAMMPS on your system with the following commands: diff --git a/doc/src/Intro_authors.rst b/doc/src/Intro_authors.rst index 38f1102595d..730cd2e336d 100644 --- a/doc/src/Intro_authors.rst +++ b/doc/src/Intro_authors.rst @@ -84,8 +84,9 @@ lammps.org". General questions about LAMMPS should be posted in the \normalsize -Past developers include Paul Crozier and Mark Stevens, both at SNL, -and Ray Shan, now at Materials Design. +Past core developers include Paul Crozier and Mark Stevens, both at SNL, +and Ray Shan while at SNL and later at Materials Design, now at Thermo +Fisher Scientific. ---------- diff --git a/doc/src/Intro_overview.rst b/doc/src/Intro_overview.rst index 57fa7fbfb6f..0f777a9adc3 100644 --- a/doc/src/Intro_overview.rst +++ b/doc/src/Intro_overview.rst @@ -20,13 +20,21 @@ acceleration. .. _lws: https://www.lammps.org .. _omp: https://www.openmp.org -LAMMPS is written in C++ and requires a compiler that is at least -compatible with the C++-11 standard. Earlier versions were written in -F77, F90, and C++-98. See the `History page +LAMMPS is written in C++ and currently requires a compiler that is at +least compatible with the C++-11 standard. Earlier versions were +written in F77, F90, and C++-98. See the `History page `_ of the website for details. All versions can be downloaded as source code from the `LAMMPS website `_. +Through a :ref:`C language API ` LAMMPS functionality can +be accessed and managed from other programming languages rather than +running the LAMMPS executable. Ready to use modules for :ref:`Python +` and :ref:`Fortran ` exist, and +an example :ref:`SWIG interface file ` as well as example C files +for dynamically loading LAMMPS as a shared library into other +executables are provided. + LAMMPS is designed to be easy to modify or extend with new capabilities, such as new force fields, atom types, boundary conditions, or diagnostics. See the :doc:`Modify` section of for more details. diff --git a/doc/src/Intro_portability.rst b/doc/src/Intro_portability.rst index 036529ff9d6..564cdc47f4a 100644 --- a/doc/src/Intro_portability.rst +++ b/doc/src/Intro_portability.rst @@ -13,10 +13,14 @@ Programming language standards Most of the C++ code currently requires a compiler compatible with the C++11 standard, the KOKKOS package currently requires C++17. Most of -the Python code is written to be compatible with Python 3.5 or later or -Python 2.7. Some Python scripts *require* Python 3 and a few others -still need to be ported from Python 2 to Python 3. +the Python code is written to be compatible with Python 3.6 or later. +.. deprecated:: 2Apr2025 + +Python 2.x is no longer supported and trying to use it, e.g. for the +LAMMPS Python module should result in an error. If you come across +some part of the LAMMPS distribution that is not (yet) compatible with +Python 3, please notify the LAMMPS developers. Build systems ^^^^^^^^^^^^^ @@ -24,8 +28,9 @@ Build systems LAMMPS can be compiled from source code using a (traditional) build system based on shell scripts, a few shell utilities (grep, sed, cat, tr) and the GNU make program. This requires running within a Bourne -shell (``/bin/sh``). Alternatively, a build system with different back ends -can be created using CMake. CMake must be at least version 3.16. +shell (``/bin/sh`` or ``/bin/bash``). Alternatively, a build system +with different back ends can be created using CMake. CMake must be +at least version 3.16. Operating systems ^^^^^^^^^^^^^^^^^ @@ -36,11 +41,18 @@ Also, compilation and correct execution on macOS and Windows (using Microsoft Visual C++) is checked automatically for the largest part of the source code. Some (optional) features are not compatible with all operating systems, either through limitations of the corresponding -LAMMPS source code or through incompatibilities of source code or -build system of required external libraries or packages. +LAMMPS source code or through incompatibilities or build system +limitations of required external libraries or packages. + +Executables for Windows may be created either natively using Cygwin, +MinGW, Intel, Clang, or Microsoft Visual C++ compilers, or with a Linux +to Windows MinGW cross-compiler. Native compilation is supported using +Microsoft Visual Studio or a terminal window (using the CMake build +system). -Executables for Windows may be created natively using either Cygwin or -Visual Studio or with a Linux to Windows MinGW cross-compiler. +Executables for macOS may be created either using Xcode or GNU compilers +installed with Homebrew. In the latter case, building of LAMMPS through +Homebrew instead of a manual compile is also possible. Additionally, FreeBSD and Solaris have been tested successfully to run LAMMPS and produce results consistent with those on Linux. @@ -57,8 +69,9 @@ CPU architectures ^^^^^^^^^^^^^^^^^ The primary CPU architecture for running LAMMPS is 64-bit x86, but also -32-bit x86, and 64-bit ARM and PowerPC (64-bit, Little Endian) are -regularly tested. +64-bit ARM and PowerPC (64-bit, Little Endian) are currently regularly +tested. Further architectures are tested by Linux distributions that +bundle LAMMPS. 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Its interfaces may not reference any custom data types (e.g. ``bigint``, ``tagint``, and so on) that diff --git a/doc/src/Library_create.rst b/doc/src/Library_create.rst index 546db9b3bec..5566b04e9be 100644 --- a/doc/src/Library_create.rst +++ b/doc/src/Library_create.rst @@ -11,6 +11,7 @@ This section documents the following functions: - :cpp:func:`lammps_mpi_finalize` - :cpp:func:`lammps_kokkos_finalize` - :cpp:func:`lammps_python_finalize` +- :cpp:func:`lammps_plugin_finalize` - :cpp:func:`lammps_error` -------------------- @@ -119,5 +120,10 @@ calling program. ----------------------- +.. doxygenfunction:: lammps_plugin_finalize + :project: progguide + +----------------------- + .. doxygenfunction:: lammps_error :project: progguide diff --git a/doc/src/Library_objects.rst b/doc/src/Library_objects.rst index 53edfce9e60..86b6d253f0c 100644 --- a/doc/src/Library_objects.rst +++ b/doc/src/Library_objects.rst @@ -13,6 +13,9 @@ fixes, or variables in LAMMPS using the following functions: - :cpp:func:`lammps_set_internal_variable` - :cpp:func:`lammps_variable_info` - :cpp:func:`lammps_eval` +- :cpp:func:`lammps_clearstep_compute` +- :cpp:func:`lammps_addstep_compute_all` +- :cpp:func:`lammps_addstep_compute` ----------------------- @@ -61,6 +64,21 @@ fixes, or variables in LAMMPS using the following functions: ----------------------- +.. doxygenfunction:: lammps_clearstep_compute + :project: progguide + +----------------------- + +.. doxygenfunction:: lammps_addstep_compute_all + :project: progguide + +----------------------- + +.. doxygenfunction:: lammps_addstep_compute + :project: progguide + +----------------------- + .. doxygenenum:: _LMP_DATATYPE_CONST .. doxygenenum:: _LMP_STYLE_CONST diff --git a/doc/src/Library_scatter.rst b/doc/src/Library_scatter.rst index 4c20b78c4c3..93d75cf48e9 100644 --- a/doc/src/Library_scatter.rst +++ b/doc/src/Library_scatter.rst @@ -27,6 +27,7 @@ It documents the following functions: - :cpp:func:`lammps_scatter` - :cpp:func:`lammps_scatter_subset` - :cpp:func:`lammps_create_atoms` +- :cpp:func:`lammps_create_molecule` ----------------------- @@ -103,4 +104,8 @@ It documents the following functions: .. doxygenfunction:: lammps_create_atoms(void *handle, int n, const int *id, const int *type, const double *x, const double *v, const int *image, int bexpand) :project: progguide +----------------------- + +.. doxygenfunction:: lammps_create_molecule + :project: progguide diff --git a/doc/src/Library_utility.rst b/doc/src/Library_utility.rst index e555b79c0b6..b9cd568da92 100644 --- a/doc/src/Library_utility.rst +++ b/doc/src/Library_utility.rst @@ -20,6 +20,7 @@ functions. They do not directly call the LAMMPS library. - :cpp:func:`lammps_force_timeout` - :cpp:func:`lammps_has_error` - :cpp:func:`lammps_get_last_error_message` +- :cpp:func:`lammps_set_show_error` - :cpp:func:`lammps_python_api_version` The :cpp:func:`lammps_free` function is a clean-up function to free @@ -110,6 +111,11 @@ where such memory buffers were allocated that require the use of ----------------------- +.. doxygenfunction:: lammps_set_show_error + :project: progguide + +----------------------- + .. doxygenfunction:: lammps_python_api_version :project: progguide diff --git a/doc/src/Manual_version.rst b/doc/src/Manual_version.rst index 1bfaffaf6de..0c757fc0ea0 100644 --- a/doc/src/Manual_version.rst +++ b/doc/src/Manual_version.rst @@ -2,9 +2,15 @@ What does a LAMMPS version mean ------------------------------- The LAMMPS "version" is the date when it was released, such as 1 May -2014. LAMMPS is updated continuously, and we aim to keep it working -correctly and reliably at all times. Also, several variants of static -code analysis are run regularly to maintain or improve the overall code +2014. LAMMPS is updated continuously, and with the help of extensive +automated testing (mostly applied *before* changes are included) we aim +to keep it working correctly and reliably at all times, but there also +are regular *feature releases* with new and expanded functionality, and +there are designated *stable releases* that receive updates with bug +fixes back-ported from the development branch. + +In addition to automated testing, several variants of static code +analysis are run regularly to maintain or improve the overall code quality, consistency, and compliance with programming standards, best practices and style conventions. You can follow its development in a public `git repository on GitHub `_. @@ -19,17 +25,18 @@ Identifying the Version The version date is printed to the screen and log file every time you run LAMMPS. There also is an indication, if a LAMMPS binary was -compiled from version with modifications **after** a release. -It is also visible in the file src/version.h and in the LAMMPS directory -name created when you unpack a downloaded tarball. And it is on the -first page of the :doc:`manual `. +compiled from version with modifications **after** a release, either +from the development version or the maintenance version of the last +stable release. It is also visible in the file src/version.h and in the +LAMMPS directory name created when you unpack a downloaded tarball. And +it is on the first page of the :doc:`manual `. * If you browse the HTML pages of the online version of the LAMMPS manual, they will by default describe the most current feature release version of LAMMPS. In the navigation bar on the bottom left, there is the option to view instead the documentation for the most recent *stable* version or the documentation corresponding to the state of - the development branch. + the development branch *develop*. * If you browse the HTML pages included in your downloaded tarball, they describe the version you have, which may be older than the online version. @@ -48,8 +55,9 @@ Development Modifications of the LAMMPS source code (like bug fixes, code refactoring, updates to existing features, or addition of new features) are organized into pull requests. Pull requests will be merged into the -*develop* branch of the git repository after they pass automated testing -and code review by the LAMMPS developers. +*develop* branch of the LAMMPS git repository on GitHub after they pass +automated testing and code review by :doc:`core LAMMPS developers +`. Feature Releases """""""""""""""" @@ -62,8 +70,7 @@ repository is updated with every such *feature release* and a tag in the format ``patch_1May2014`` is added. A summary of the most important changes of these releases for the current year are posted on `this website page `_. More detailed release -notes are `available on GitHub -`_. +notes are `available on GitHub `_. Stable Releases """"""""""""""" @@ -71,18 +78,18 @@ Stable Releases About once a year, we release a *stable release* version of LAMMPS. This is done after a "stabilization period" where we apply only bug fixes and small, non-intrusive changes to the *develop* branch but no -new features. At the same time, the code is subjected to more detailed -and thorough manual testing than the default automated testing. -After such a *stable release*, both the *release* and the *stable* -branches are updated and two tags are applied, a ``patch_1May2014`` format -and a ``stable_1May2014`` format tag. +new features to the core code. At the same time, the code is subjected +to more detailed and thorough manual testing than the default automated +testing. After such a *stable release*, both the *release* and the +*stable* branches are updated and two tags are applied, a +``patch_1May2014`` format and a ``stable_1May2014`` format tag. Stable Release Updates """""""""""""""""""""" -Between *stable releases*, we collect bug fixes and updates back-ported -from the *develop* branch in a branch called *maintenance*. From the -*maintenance* branch we make occasional *stable update releases* and -update the *stable* branch accordingly. The first update to the -``stable_1May2014`` release would be tagged as +Between *stable releases*, we collect bug fixes and updates that are +back-ported from the *develop* branch in a branch called *maintenance*. +From the *maintenance* branch we make occasional *stable update +releases* and update the *stable* branch accordingly. The first update +to the ``stable_1May2014`` release would be tagged as ``stable_1May2014_update1``. These updates contain no new features. diff --git a/doc/src/Modify_compute.rst b/doc/src/Modify_compute.rst index bf580a6561d..1d7b528d907 100644 --- a/doc/src/Modify_compute.rst +++ b/doc/src/Modify_compute.rst @@ -1,19 +1,21 @@ Compute styles ============== -Classes that compute scalar and vector quantities like temperature -and the pressure tensor, as well as classes that compute per-atom -quantities like kinetic energy and the centro-symmetry parameter -are derived from the Compute class. New styles can be created -to add new calculations to LAMMPS. +Classes that compute scalar and vector quantities like temperature and +the pressure tensor, as well as classes that compute per-atom quantities +like kinetic energy and the centro-symmetry parameter are derived from +the Compute class. New styles can be created to add new calculations to +LAMMPS. -Compute_temp.cpp is a simple example of computing a scalar -temperature. Compute_ke_atom.cpp is a simple example of computing -per-atom kinetic energy. +The ``src/compute_temp.cpp`` file is a simple example of computing a +scalar temperature. The ``src/compute_ke_atom.cpp`` file is a simple +example of computing per-atom kinetic energy. Here is a brief description of methods you define in your new derived -class. See compute.h for details. +class. See ``src/compute.h`` for additional details. ++-----------------------+------------------------------------------------------------------+ +| post_constructor | perform tasks that cannot be run in the constructor (optional) | +-----------------------+------------------------------------------------------------------+ | init | perform one time setup (required) | +-----------------------+------------------------------------------------------------------+ @@ -45,13 +47,16 @@ class. See compute.h for details. +-----------------------+------------------------------------------------------------------+ | pair_tally_callback | callback function for *tally*\ -style computes (optional). | +-----------------------+------------------------------------------------------------------+ +| modify_param | called when a compute_modify request is executed (optional) | ++-----------------------+------------------------------------------------------------------+ | memory_usage | tally memory usage (optional) | +-----------------------+------------------------------------------------------------------+ -Tally-style computes are a special case, as their computation is done -in two stages: the callback function is registered with the pair style -and then called from the Pair::ev_tally() function, which is called for -each pair after force and energy has been computed for this pair. Then -the tallied values are retrieved with the standard compute_scalar or -compute_vector or compute_peratom methods. The :doc:`compute styles in the TALLY package ` -provide *examples* for utilizing this mechanism. +Tally-style computes are a special case, as their computation is done in +two stages: the callback function is registered with the pair style and +then called from the Pair::ev_tally() function, which is called for each +pair after force and energy has been computed for this pair. Then the +tallied values are retrieved with the standard compute_scalar or +compute_vector or compute_peratom methods. The :doc:`compute styles in +the TALLY package ` provide *examples* for utilizing this +mechanism. diff --git a/doc/src/Modify_fix.rst b/doc/src/Modify_fix.rst index 0e697c28dd4..18b51d6e137 100644 --- a/doc/src/Modify_fix.rst +++ b/doc/src/Modify_fix.rst @@ -1,23 +1,25 @@ Fix styles ========== -In LAMMPS, a "fix" is any operation that is computed during -timestepping that alters some property of the system. Essentially -everything that happens during a simulation besides force computation, -neighbor list construction, and output, is a "fix". This includes -time integration (update of coordinates and velocities), force -constraints or boundary conditions (SHAKE or walls), and diagnostics -(compute a diffusion coefficient). New styles can be created to add -new options to LAMMPS. +In LAMMPS, a "fix" is any operation that is computed during timestepping +that alters some property of the system. Essentially everything that +happens during a simulation besides force computation, neighbor list +construction, and output, is a "fix". This includes time integration +(update of coordinates and velocities), force constraints or boundary +conditions (SHAKE or walls), and diagnostics (compute a diffusion +coefficient). New styles can be created to add new options to LAMMPS. -Fix_setforce.cpp is a simple example of setting forces on atoms to -prescribed values. There are dozens of fix options already in LAMMPS; -choose one as a template that is similar to what you want to -implement. +The file ``src/fix_setforce.cpp`` is a simple example of setting forces +on atoms to prescribed values. There are dozens of fix options already +in LAMMPS; choose one as a template that is similar to what you want to +implement. There also is a detailed discussion of :doc:`how to write +new fix styles ` in LAMMPS. Here is a brief description of methods you can define in your new -derived class. See fix.h for details. +derived class. See ``src/fix.h`` for additional details. ++---------------------------+--------------------------------------------------------------------------------------------+ +| post_constructor | perform tasks that cannot be run in the constructor (optional) | +---------------------------+--------------------------------------------------------------------------------------------+ | setmask | determines when the fix is called during the timestep (required) | +---------------------------+--------------------------------------------------------------------------------------------+ @@ -130,10 +132,11 @@ derived class. See fix.h for details. Typically, only a small fraction of these methods are defined for a particular fix. Setmask is mandatory, as it determines when the fix -will be invoked during the timestep. Fixes that perform time -integration (\ *nve*, *nvt*, *npt*\ ) implement initial_integrate() and -final_integrate() to perform velocity Verlet updates. Fixes that -constrain forces implement post_force(). +will be invoked during :doc:`the evolution of a timestep +`. Fixes that perform time integration (\ *nve*, *nvt*, +*npt*\ ) implement initial_integrate() and final_integrate() to perform +velocity Verlet updates. Fixes that constrain forces implement +post_force(). Fixes that perform diagnostics typically implement end_of_step(). For an end_of_step fix, one of your fix arguments must be the variable @@ -143,13 +146,13 @@ is the first argument the fix defines (after the ID, group-ID, style). If the fix needs to store information for each atom that persists from timestep to timestep, it can manage that memory and migrate the info -with the atoms as they move from processors to processor by -implementing the grow_arrays, copy_arrays, pack_exchange, and -unpack_exchange methods. Similarly, the pack_restart and -unpack_restart methods can be implemented to store information about -the fix in restart files. If you wish an integrator or force -constraint fix to work with rRESPA (see the :doc:`run_style ` -command), the initial_integrate, post_force_integrate, and -final_integrate_respa methods can be implemented. The thermo method -enables a fix to contribute values to thermodynamic output, as printed -quantities and/or to be summed to the potential energy of the system. +with the atoms as they move from processors to processor by implementing +the grow_arrays, copy_arrays, pack_exchange, and unpack_exchange +methods. Similarly, the pack_restart and unpack_restart methods can be +implemented to store information about the fix in restart files. If you +wish an integrator or force constraint fix to work with rRESPA (see the +:doc:`run_style ` command), the initial_integrate, +post_force_integrate, and final_integrate_respa methods can be +implemented. The thermo method enables a fix to contribute values to +thermodynamic output, as printed quantities and/or to be summed to the +potential energy of the system. diff --git a/doc/src/Modify_pair.rst b/doc/src/Modify_pair.rst index 64831e726f0..84f06a3acdf 100644 --- a/doc/src/Modify_pair.rst +++ b/doc/src/Modify_pair.rst @@ -46,6 +46,8 @@ Here is a brief list of some the class methods in the Pair class that +---------------------------------+------------------------------------------------------------------------+ | compute_inner/middle/outer | versions of compute used by rRESPA | +---------------------------------+------------------------------------------------------------------------+ +| compute_atomic_energy | energy of one atom, equivalent to per-atom energy | ++---------------------------------+------------------------------------------------------------------------+ | memory_usage | return estimated amount of memory used by the pair style | +---------------------------------+------------------------------------------------------------------------+ | modify_params | process arguments to pair_modify command | @@ -122,3 +124,5 @@ setting. +---------------------------------+-------------------------------------------------------------+---------+ | spinflag | 1 if compatible with spin kspace_style | 0 | +---------------------------------+-------------------------------------------------------------+---------+ +| atomic_energy_enable | 1 if compute_atomic_energy() routine exists | 0 | ++---------------------------------+-------------------------------------------------------------+---------+ diff --git a/doc/src/Modify_requirements.rst b/doc/src/Modify_requirements.rst index c3e514a4237..850fbf95c1f 100644 --- a/doc/src/Modify_requirements.rst +++ b/doc/src/Modify_requirements.rst @@ -189,10 +189,8 @@ of the contribution. As of January 2023, all previously included Fortran code for the LAMMPS executable has been replaced by equivalent C++ code. -Python code must be compatible with Python 3.5 and later. Large parts -of LAMMPS (including the :ref:`PYTHON package `) are also -compatible with Python 2.7. Compatibility with Python 2.7 is desirable, -but compatibility with Python 3.5 is **required**. +Python code currently must be compatible with Python 3.6. If a later +version or Python is required, it needs to be documented. Compatibility with older programming language standards is very important to maintain portability and availability of LAMMPS on many diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf index b8f049ce019..76d94f8e3af 100644 Binary files a/doc/src/PDF/colvars-refman-lammps.pdf and b/doc/src/PDF/colvars-refman-lammps.pdf differ diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index baefee01854..2d56257a0e8 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -28,6 +28,7 @@ gives those details. * :ref:`ADIOS ` * :ref:`AMOEBA ` + * :ref:`APIP ` * :ref:`ASPHERE ` * :ref:`ATC ` * :ref:`AWPMD ` @@ -186,6 +187,60 @@ provided by the Ponder group in their ---------- +.. _PKG-APIP: + +APIP package +------------ + +**Contents:** + +This package provides adaptive-precision interatomic potentials (APIP) as +described in: + +D. Immel, R. Drautz and G. Sutmann, "Adaptive-precision potentials for +large-scale atomistic simulations", J. Chem. Phys. 162, 114119 (2025) +`link `_ + +Adaptive-precision means, that a fast interatomic potential, such as EAM, +is coupled to a precise interatomic potential, such as ACE. +This package provides the required pair_styles and fixes to run an efficient, +energy-conserving adaptive-precision simulation. + +In the context of this package, precision refers to the accuracy of an interatomic +potential. + +.. _immel2025_doi: https://doi.org/10.1063/5.0245877 + +**Authors:** + +This package was written by David Immel^1, +Ralf Drautz^2 and Godehard Sutmann^1^2. + + ^1: Forschungszentrum Juelich, Juelich, Germany + + ^2: Ruhr-University Bochum, Bochum, Germany + +**Install:** + +The APIP package requires also the installation of ML-PACE, which has +:ref:`specific installation instructions ` on the +:doc:`Build extras ` page. + +**Supporting info:** + +* ``src/APIP``: filenames -> commands +* :doc:`Howto APIP ` +* ``examples/PACKAGES/apip`` +* :doc:`fix atom_weight/apip ` +* :doc:`fix lambda/apip ` +* :doc:`fix lambda_thermostat/apip ` +* :doc:`pair_style eam/apip ` +* :doc:`pair_style lambda/zone/apip ` +* :doc:`pair_style lambda/input/apip ` +* :doc:`pair_style pace/apip ` + +---------- + .. _PKG-ASPHERE: ASPHERE package @@ -2428,7 +2483,7 @@ ways to use LAMMPS and Python together. Building with the PYTHON package assumes you have a Python development environment (headers and libraries) available on your system, which needs - to be either Python version 2.7 or Python 3.5 and later. + to be Python version 3.6 or later. **Install:** diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst index e1b4af694cd..2096f273545 100644 --- a/doc/src/Packages_list.rst +++ b/doc/src/Packages_list.rst @@ -38,6 +38,11 @@ whether an extra library is needed to build and use the package: - :doc:`AMOEBA and HIPPO howto ` - amoeba - no + * - :ref:`APIP ` + - adaptive-precision interatomic potentials + - :doc:`Howto APIP ` + - ``PACKAGES/apip`` + - ext * - :ref:`ASPHERE ` - aspherical particle models - :doc:`Howto spherical ` diff --git a/doc/src/Python_call.rst b/doc/src/Python_call.rst index 796adfe1c05..338b7f85bb4 100644 --- a/doc/src/Python_call.rst +++ b/doc/src/Python_call.rst @@ -5,18 +5,28 @@ LAMMPS has several commands which can be used to invoke Python code directly from an input script: * :doc:`python ` -* :doc:`variable python ` +* :doc:`python-style variables ` +* :doc:`equal-style and atom-style variables with formulas containing Python function wrappers ` * :doc:`fix python/invoke ` * :doc:`pair_style python ` -The :doc:`python ` command which can be used to define and -execute a Python function that you write the code for. The Python -function can also be assigned to a LAMMPS python-style variable via -the :doc:`variable ` command. Each time the variable is +The :doc:`python ` command can be used to define and execute a +Python function that you write the code for. The Python function can +also be assigned to a LAMMPS python-style variable via the +:doc:`variable ` command. Each time the variable is evaluated, either in the LAMMPS input script itself, or by another LAMMPS command that uses the variable, this will trigger the Python function to be invoked. +The Python function can also be referenced in the formula used to +define an :doc:`equal-style or atom-style variable `, using +the syntax for a :doc:`Python function wrapper `. This make +it easy to pass LAMMPS-related arguments to the Python function, as +well as to invoke it whenever the equal- or atom-style variable is +evaluated. For an atom-style variable it means the Python function +can be invoked once per atom, using per-atom properties as arguments +to the function. + The Python code for the function can be included directly in the input script or in an auxiliary file. The function can have arguments which are mapped to LAMMPS variables (also defined in the input script) and diff --git a/doc/src/Python_install.rst b/doc/src/Python_install.rst index 01610b84f08..e225327c062 100644 --- a/doc/src/Python_install.rst +++ b/doc/src/Python_install.rst @@ -7,6 +7,10 @@ LAMMPS shared library through the Python `ctypes `_ module. Because of the dynamic loading, it is required that LAMMPS is compiled in :ref:`"shared" mode `. +.. versionchanged:: 2Apr2025 + +LAMMPS currently only supports Python version 3.6 or later. + Two components are necessary for Python to be able to invoke LAMMPS code: * The LAMMPS Python Package (``lammps``) from the ``python`` folder @@ -106,13 +110,16 @@ folder that the dynamic loader searches or inside of the installed .. code-block:: bash - python install.py -p -l -v [-n] + python install.py -p -l -v [-n] [-f] * The ``-p`` flag points to the ``lammps`` Python package folder to be installed, * the ``-l`` flag points to the LAMMPS shared library file to be installed, * the ``-v`` flag points to the LAMMPS version header file to extract the version date, - * and the optional ``-n`` instructs the script to only build a wheel file - but not attempt to install it. + * the optional ``-n`` instructs the script to only build a wheel file but not attempt + to install it, + * and the optional ``-f`` argument instructs the script to force installation even if + pip would otherwise refuse installation with an + :ref:`error about externally managed environments `. .. tab:: Virtual environment @@ -136,11 +143,6 @@ folder that the dynamic loader searches or inside of the installed # create virtual environment in folder $HOME/myenv python3 -m venv $HOME/myenv - For Python versions prior 3.3 you can use `virtualenv - `_ - command instead of "python3 -m venv". This step has to be done - only once. - To activate the virtual environment type: .. code-block:: bash @@ -199,6 +201,10 @@ folder that the dynamic loader searches or inside of the installed The ``PYTHONPATH`` needs to point to the parent folder that contains the ``lammps`` package! +In case you run into an "externally-managed-environment" error when +trying to install the LAMMPS Python module, please refer to +:ref:`corresponding paragraph ` in the Python HOWTO +page to learn about options for handling this error. To verify if LAMMPS can be successfully started from Python, start the Python interpreter, load the ``lammps`` Python module and create a @@ -245,14 +251,14 @@ make MPI calls directly from Python in your script, if you desire. We have tested this with `MPI for Python `_ (aka mpi4py) and you will find installation instruction for it below. -Installation of mpi4py (version 3.0.3 as of Sep 2020) can be done as +Installation of mpi4py (version 4.0.1 as of Feb 2025) can be done as follows: - Via ``pip`` into a local user folder with: .. code-block:: bash - pip install --user mpi4py + python3 -m pip install --user mpi4py - Via ``dnf`` into a system folder for RedHat/Fedora systems: @@ -261,20 +267,20 @@ follows: # for use with OpenMPI sudo dnf install python3-mpi4py-openmpi # for use with MPICH - sudo dnf install python3-mpi4py-openmpi + sudo dnf install python3-mpi4py-mpich - Via ``pip`` into a virtual environment (see above): .. code-block:: console $ source $HOME/myenv/activate - (myenv)$ pip install mpi4py + (myenv)$ python -m pip install mpi4py - Via ``pip`` into a system folder (not recommended): .. code-block:: bash - sudo pip install mpi4py + sudo python3 -m pip install mpi4py For more detailed installation instructions and additional options, please see the `mpi4py installation `_ page. diff --git a/doc/src/Python_launch.rst b/doc/src/Python_launch.rst index f9bd9c1c98c..046edccfbce 100644 --- a/doc/src/Python_launch.rst +++ b/doc/src/Python_launch.rst @@ -1,7 +1,7 @@ Running LAMMPS and Python in serial ----------------------------------- -To run a LAMMPS in serial, type these lines into Python +To run a LAMMPS input in serial, type these lines into Python interactively from the ``bench`` directory: .. code-block:: python diff --git a/doc/src/Python_overview.rst b/doc/src/Python_overview.rst index 85bc0d3bfa6..57b9ee61459 100644 --- a/doc/src/Python_overview.rst +++ b/doc/src/Python_overview.rst @@ -44,15 +44,11 @@ Below is an example output for Python version 3.8.5. .. warning:: The options described in this section of the manual for using Python - with LAMMPS currently support either Python 2 or 3. Specifically - version 2.7 or later and 3.6 or later. Since the Python community no - longer maintains Python 2 (see `this notice - `_), we recommend use of - Python 3 with LAMMPS. While Python 2 code should continue to work, - that is not something we can guarantee long-term. If you notice - Python code in the LAMMPS distribution that is not compatible with - Python 3, please contact the LAMMPS developers or submit `and issue - on GitHub `_ + with LAMMPS support only Python 3.6 or later. For use with Python + 2.x you will need to use an older LAMMPS version like 29 Aug 2024 + or older. If you notice Python code in the LAMMPS distribution that + is not compatible with Python 3, please contact the LAMMPS developers + or submit `and issue on GitHub `_ --------- diff --git a/doc/src/Python_scatter.rst b/doc/src/Python_scatter.rst index da045d7b6b7..16bb5b128cd 100644 --- a/doc/src/Python_scatter.rst +++ b/doc/src/Python_scatter.rst @@ -3,17 +3,16 @@ Scatter/gather operations .. code-block:: python - data = lmp.gather_atoms(name,type,count) # return per-atom property of all atoms gathered into data, ordered by atom ID - # name = "x", "charge", "type", etc - data = lmp.gather_atoms_concat(name,type,count) # ditto, but concatenated atom values from each proc (unordered) - data = lmp.gather_atoms_subset(name,type,count,ndata,ids) # ditto, but for subset of Ndata atoms with IDs + data = lmp.gather_atoms(name,dtype,count) # return per-atom property of all atoms gathered into data, ordered by atom ID + # name = "x", "q", "type", etc + data = lmp.gather_atoms_concat(name,dtype,count) # ditto, but concatenated atom values from each proc (unordered) + data = lmp.gather_atoms_subset(name,dtype,count,ndata,ids) # ditto, but for subset of Ndata atoms with IDs - lmp.scatter_atoms(name,type,count,data) # scatter per-atom property to all atoms from data, ordered by atom ID - # name = "x", "charge", "type", etc - # count = # of per-atom values, 1 or 3, etc - - lmp.scatter_atoms_subset(name,type,count,ndata,ids,data) # ditto, but for subset of Ndata atoms with IDs + lmp.scatter_atoms(name,dtype,count,data) # scatter per-atom property to all atoms from data, ordered by atom ID + # name = "x", "q", "type", etc + # count = # of per-atom values, 1 or 3, etc + lmp.scatter_atoms_subset(name,dtype,count,ndata,ids,data) # ditto, but for subset of Ndata atoms with IDs The gather methods collect peratom info of the requested type (atom coords, atom types, forces, etc) from all processors, and returns the @@ -22,6 +21,12 @@ functions do the inverse. They distribute a vector of peratom values, passed by all calling processors, to individual atoms, which may be owned by different processors. +The *dtype* parameter is 0 for ``int`` values and 1 for ``double`` +values. The *count* parameter is 1 for per-atom vectors like "type" +or "q" and 3 for per-atom arrays like "x", "v", "f". Use *count* = 3 +with name = "image" if you want the single integer storing the image +flags unpacked into 3 components ("x", "y", and "z"). + Note that the data returned by the gather methods, e.g. :py:meth:`gather_atoms("x") `, is different from the data structure returned by diff --git a/doc/src/Run_formats.rst b/doc/src/Run_formats.rst new file mode 100644 index 00000000000..d03227f091a --- /dev/null +++ b/doc/src/Run_formats.rst @@ -0,0 +1,416 @@ + +File formats used by LAMMPS +=========================== + +This page provides a general overview of the kinds of files and file +formats that LAMMPS is reading and writing. + +.. contents:: On this page + :depth: 2 + :backlinks: top + +------------------- + +Character Encoding +^^^^^^^^^^^^^^^^^^ + +For processing text files, the LAMMPS source code assumes `ASCII +character encoding `_ which +represents the digits 0 to 9, the lower and upper case letters a to z, +some common punctuation and other symbols and a few whitespace +characters including a regular "space character", "line feed", "carriage +return", "tabulator". These characters are all represented by single +bytes with a value smaller than 128 and only 95 of those 128 values +represent printable characters. This list is sufficient to represent +most English text, but misses accented characters or umlauts or Greek +symbols and more. + +Modern text often uses `UTF-8 character encoding +`_ instead. This encoding is a way +to represent many more different characters as defined by the Unicode +standard. UFT-8 is compatible with ASCII, since the first 128 values +are identical with the ASCII encoding. It is important to note, +however, that there are Unicode characters that *look* similar to ASCII +characters, but have a different binary representation. As a general +rule, these characters may not be correctly recognized by LAMMPS. For +some parts of LAMMPS' text processing, translation tables with known +"lookalike" characters are used. The tables are used to substitute +non-ASCII characters with their ASCII equivalents. Non-ASCII lookalike +characters are often used by web browsers or PDF viewers to improve the +readability of text. Thus, when using copy and paste to transfer text +from such an application to your input file, you may unintentionally +create text that is not exclusively using ASCII encoding and may cause +errors when LAMMPS is trying to read it. + +Lines with non-printable and non-ASCII characters in text files can be +detected for example with a (Linux) command like the following: + +.. code-block:: bash + + env LC_ALL=C grep -n '[^ -~]' some_file.txt + +Number Formatting +^^^^^^^^^^^^^^^^^ + +Different countries and languages have different conventions to format +numbers. While in some regions commas are used for fractions and points +to indicate thousand, million and so on, this is reversed in other +regions. Modern operating systems have facilities to adjust input and +output accordingly that are collectively referred to as "native language +support" (NLS). The exact rules are often applied according to the +value of the ``$LANG`` environment variable (e.g. "en_US.utf8" for +English text in UTF-8 encoding). + +For the sake of simplicity of the implementation and transferability of +results, LAMMPS does not support this and instead expects numbers being +formatted in the generic or "C" locale. The "C" locale has no +punctuation for thousand, million and so on and uses a decimal point for +fractions. One thousand would be represented as "1000.0" and not as +"1,000.0" nor as "1.000,0". Having native language support enabled for +a locale other than "C" will result in different behavior when +converting or formatting numbers that can trigger unexpected errors. + +LAMMPS also only accepts integer numbers when an integer is required, so +using floating point equivalents like "1.0" are not accepted; you *must* +use "1" instead. + +For floating point numbers in scientific notation, the Fortran double +precision notation "1.1d3" is not accepted; you have to use "1100", +"1100.0" or "1.1e3". + +Input file +^^^^^^^^^^ + +A LAMMPS input file is a text file with commands. It is read +line-by-line and each line is processed *immediately*. Before looking +for commands and executing them, there is a pre-processing step where +comments (non-quoted text starting with a pound sign '#') are removed, +``${variable}`` and ``$(expression)`` constructs are expanded or +evaluated, and lines that end in the ampersand character '&' are +combined with the next line (similar to Fortran 90 free-format source +code). After the pre-processing, lines are split into "words" and +evaluated. The first word must be a :doc:`command ` and +all following words are arguments. Below are some example lines: + +.. code-block:: LAMMPS + + # full line comment + + # some global settings + units lj + atom_style atomic + # ^^ command ^^ argument(s) + + variable x index 1 # may be overridden from command line with -var x + variable xx equal 20*$x # variable "xx" is always 20 times "x" + + lattice fcc 0.8442 + + # example of a command written across multiple lines + # the "region" command uses spacing from "lattice" command, unless "units box" is specified + region box block 0.0 ${xx} & + 0.0 40.0 & + 0.0 30.0 + # create simulation box and fill with atoms according to lattice setting + create_box 1 box + create_atoms 1 box + + # set force field and parameters + mass 1 1.0 + pair_style lj/cut 2.5 + pair_coeff 1 1 1.0 1.0 2.5 + + # run simulation + fix 1 all nve + run 1000 + +The pivotal command in this example input is the :doc:`create_box +command `. It defines the simulation system and many +parameters that go with it: units, atom style, number of atom types (and +other types) and more. Those settings are *locked in* after the box is +created. Commands that change these kind of settings are only allowed +**before** a simulation box is created and many other commands are only +allowed **after** the simulation box is defined (e.g. :doc:`pair_coeff +`). Very few commands (e.g. :doc:`pair_style `) +may be used in either part of the input. The :doc:`read_data +` and :doc:`read_restart ` commands also create +the system box and thus have a similar pivotal function. + +The LAMMPS input syntax has minimal support for conditionals and loops, +but if more complex operations are required, it is recommended to use +the library interface, e.g. :doc:`from Python using the LAMMPS Python +module `. + +There is a frequent misconception about the :doc:`if command `: +this is a command for conditional execution **outside** a run or +minimization. To trigger actions on specific conditions **during** +a run is a non-trivial operation that usually requires adopting one +of the available "fix" commands or creating a new "fix" command. + +LAMMPS commands change the internal state and thus the order of commands +matters and reordering them can produce different results. For example, +the region defined by the :doc:`region command ` in the example +above depends on the :doc:`lattice setting ` and thus its +dimensions will be different depending on the order of the two commands. + +Each line must have an "end-of-line" character (line feed or carriage +return plus line feed). Some text editors do not automatically insert +one which may cause LAMMPS to ignore the last command. It is thus +recommended to always have an empty line at the end of an input file. + +The specific details describing how LAMMPS input is processed and parsed +are explained in :doc:`Commands_parse`. + +Data file +^^^^^^^^^ + +A LAMMPS data file contains a description of a system suitable for +reading with the :doc:`read_data command `. Data files are +commonly used for setting up complex molecular systems that can be +difficult to achieve with the commands :doc:`create_box ` +and :doc:`create_atoms ` alone. Also, data files can be +used as a portable alternatives to a :doc:`binary restart file +`. A restart file can be converted into a data file from the +:doc:`command line `. + +Data files have a header section at the very beginning of the file and +multiple titled sections such as "Atoms", Masses", "Pair Coeffs", and so +on. Header keywords can only be used *before* the first title section. + +The data file **always** starts with a "title" line, which will be +**ignored** by LAMMPS. Omitting the title line can lead to unexpected +behavior because a line of the header with an actual setting may be +ignored. In this case, the mistakenly ignored line often contains the +"atoms" keyword, which results in LAMMPS assuming that there are no +atoms in the data file and thus throwing an error on the contents of the +"Atoms" section. The title line may contain some keywords that can be +used by external programs to convey information about the system +(included as comments), that is not required and not read by LAMMPS. + +The line following a section title is also **ignored**. An error will +occur if an empty line is not placed after a section title. The number +of lines in titled sections depends on header keywords, like the number +of atom types, the number of atoms, the number of bond types, the number +of bonds, and so on. The data in those sections has to be complete. A +special case are the "Pair Coeffs" and "PairIJ Coeffs" sections; the +former is for force fields and pair styles that use mixing of non-bonded +potential parameters, the latter for pair styles and force fields +requiring explicit coefficients. Thus with *N* being the number of atom +types, the "Pair Coeffs" section has *N* entries while "PairIJ Coeffs" +has :math:`N \cdot (N-1)` entries. Internally, these sections will be +converted to :doc:`pair_coeff ` commands. Thus the +corresponding :doc:`pair style ` must have been set *before* +the :doc:`read_data command ` reads the data file. + +Data files may contain comments, which start with the pound sign '#'. +There must be at least one blank between a valid keyword and the pound +sign. Below is a simple example case of a data file for :doc:`atom style +full `. + +.. code-block:: bash + + LAMMPS Title line (ignored) + # full line comment + + 10 atoms # comment + 4 atom types + + -36.840194 64.211560 xlo xhi + -41.013691 68.385058 ylo yhi + -29.768095 57.139462 zlo zhi + + Masses + + 1 12.0110 + 2 12.0110 + 3 15.9990 + 4 1.0080 + + Pair Coeffs # this section is optional + + 1 0.110000 3.563595 0.110000 3.563595 + 2 0.080000 3.670503 0.010000 3.385415 + 3 0.120000 3.029056 0.120000 2.494516 + 4 0.022000 2.351973 0.022000 2.351973 + + Atoms # full + + 1 1 1 0.560 43.99993 58.52678 36.78550 0 0 0 + 2 1 2 -0.270 45.10395 58.23499 35.86693 0 0 0 + 3 1 3 -0.510 43.81519 59.54928 37.43995 0 0 0 + 4 1 4 0.090 45.71714 57.34797 36.13434 0 0 0 + 5 1 4 0.090 45.72261 59.13657 35.67007 0 0 0 + 6 1 4 0.090 44.66624 58.09539 34.85538 0 0 0 + 7 1 3 -0.470 43.28193 57.47427 36.91953 0 0 0 + 8 1 4 0.070 42.07157 57.45486 37.62418 0 0 0 + 9 1 1 0.510 42.19985 57.57789 39.12163 0 0 0 + 10 1 1 0.510 41.88641 58.62251 39.70398 0 0 0 + # ^^atomID ^^molID ^^type ^^charge ^^xcoord ^^ycoord ^^ycoord ^^image^^flags (optional) + + Velocities # this section is optional + + 1 0.0050731 -0.00398928 0.00391473 + 2 -0.0175184 0.0173484 -0.00489207 + 3 0.00597225 -0.00202006 0.00166454 + 4 -0.010395 -0.0082582 0.00316419 + 5 -0.00390877 0.00470331 -0.00226911 + 6 -0.00111157 -0.00374545 -0.0169374 + 7 0.00209054 -0.00594936 -0.000124563 + 8 0.00635002 -0.0120093 -0.0110999 + 9 -0.004955 -0.0123375 0.000403422 + 10 0.00265028 -0.00189329 -0.00293198 + +The common problem is processing the "Atoms" section, since its format +depends on the :doc:`atom style ` used, and that setting +must be done in the input file *before* reading the data file. To +assist with detecting incompatible data files, a comment is appended to +the "Atoms" title indicating the atom style used (or intended) when +*writing* the data file. For example, below is an "Atoms" section for +:doc:`atom style charge `, which omits the molecule ID +column. + +.. code-block:: bash + + Atoms # charge + + 1 1 0.560 43.99993 58.52678 36.78550 + 2 2 -0.270 45.10395 58.23499 35.86693 + 3 3 -0.510 43.81519 59.54928 37.43995 + 4 4 0.090 45.71714 57.34797 36.13434 + 5 4 0.090 45.72261 59.13657 35.67007 + 6 4 0.090 44.66624 58.09539 34.85538 + 7 3 -0.470 43.28193 57.47427 36.91953 + 8 4 0.070 42.07157 57.45486 37.62418 + 9 1 0.510 42.19985 57.57789 39.12163 + 10 1 0.510 41.88641 58.62251 39.70398 + # ^^atomID ^^type ^^charge ^^xcoord ^^ycoord ^^ycoord + +Another source of confusion about the "Atoms" section format is the +ordering of columns. The three atom style variants `atom_style full`, +`atom_style hybrid charge molecular`, and `atom_style hybrid molecular +charge` all carry the same per-atom information. However, in data files, +the Atoms section has the columns 'Atom-ID Molecule-ID Atom-type Charge +X Y Z' for atom style full, but for hybrid atom styles the first columns +are always 'Atom-ID Atom-type X Y Z' followed by any *additional* data +added by the hybrid styles, for example, 'Charge Molecule-ID' for the +first hybrid style and 'Molecule-ID Charge' in the second hybrid style +variant. Finally, an alternative to a hybrid atom style is to use fix +property/atom, e.g. to add molecule IDs to atom style charge. In this +case the "Atoms" section is formatted according to atom style charge and +a new section, "Molecules" is added that contains lines with 'Atom-ID +Molecule-ID', one for each atom in the system. For adding charges to +atom style molecular with fix property/atom, the "Atoms" section is now +formatted according to the atom style and a "Charges" section is added. + +Molecule file +^^^^^^^^^^^^^ + +Molecule files for use with the :doc:`molecule command ` look +quite similar to data files but they do not have a compatible format, +i.e., one cannot use a data file as molecule file and vice versa. Below +is a simple example for a water molecule (SPC/E model). Same as a data +file, there is an ignored title line and you can use comments. However, +there is no information about the number of types or the box dimensions. +These parameters are set when the simulation box is created. Thus the +header only has the count of atoms, bonds, and so on. + +Molecule files have a header followed by sections (just as in data +files), but the section names are different than those of a data file. +There is no "Atoms" section and the section formats in molecule files is +independent of the atom style. Its information is split across multiple +sections, like "Coords", "Types", and "Charges". Note that no "Masses" +section is needed here. The atom masses are by default tied to the atom +type and set with a data file or the :doc:`mass command `. A +"Masses" section would only be required for atom styles with per-atom +masses, e.g. atom style sphere, where in data files you would provide +the density and the diameter instead of the mass. + +Since the entire file is a 'molecule', LAMMPS will assign a new +molecule-ID (if supported by the atom style) when atoms are instantiated +from a molecule file, e.g. with the :doc:`create_atoms command +`. It is possible to include a "Molecules" section to +indicate that the atoms belong to multiple 'molecules'. Atom-IDs and +molecule-IDs in the molecule file are relative for the file +(i.e. starting from 1) and will be translated into actual atom-IDs also +when the atoms from the molecule are created. + +.. code-block:: bash + + # Water molecule. SPC/E model. + + 3 atoms + 2 bonds + 1 angles + + Coords + + 1 1.12456 0.09298 1.27452 + 2 1.53683 0.75606 1.89928 + 3 0.49482 0.56390 0.65678 + + Types + + 1 1 + 2 2 + 3 2 + + Charges + + 1 -0.8472 + 2 0.4236 + 3 0.4236 + + Bonds + + 1 1 1 2 + 2 1 1 3 + + Angles + + 1 1 2 1 3 + + +There are also optional sections, e.g. about :doc:`SHAKE ` +and :doc:`special bonds `. Those sections are only needed +if the molecule command is issued *before* the simulation box is +defined. Otherwise, the molecule command can derive the required +settings internally. + +Restart file +^^^^^^^^^^^^ + +LAMMPS restart files are binary files and not available in text format. +They can be identified by the first few bytes that contain the (C-style) +string ``LammpS RestartT`` as `magic string +`_. This string is followed +by a 16-bit integer of the number 1 used for detecting whether the +computer writing the restart has the same `endianness +`_ as the computer reading it. +If not, the file cannot be read correctly. This integer is followed by +a 32-bit integer indicating the file format revision (currently 3), +which can be used to implement backward compatibility for reading older +revisions. + +This information has been added to the `Unix "file" command's +` "magic" file so that restart files +can be identified without opening them. If you have a fairly recent +version, it should already be included. If you have an older version, +the LAMMPS source package :ref:`contains a file with the necessary +additions `. + +The rest of the file is organized in sections of a 32-bit signed integer +constant indicating the kind of content and the corresponding value (or +values). If those values are arrays (including C-style strings), then +the integer constant is followed by a 32-bit integer indicating the +length of the array. This mechanism will read the data regardless of +the ordering of the sections. Symbolic names of the section constants +are in the ``lmprestart.h`` header file. + +LAMMPS restart files are not expected to be portable between platforms +or LAMMPS versions, but changes to the file format are rare. + +.. Native Dump file +.. ^^^^^^^^^^^^^^^^ +.. +.. Potential files +.. ^^^^^^^^^^^^^^^ diff --git a/doc/src/Run_head.rst b/doc/src/Run_head.rst index 5da5942d9b6..6739df5cbb9 100644 --- a/doc/src/Run_head.rst +++ b/doc/src/Run_head.rst @@ -1,10 +1,11 @@ Run LAMMPS ********** -These pages explain how to run LAMMPS once you have :doc:`installed an executable ` or :doc:`downloaded the source code ` -and :doc:`built an executable `. The :doc:`Commands ` -doc page describes how input scripts are structured and the commands -they can contain. +These pages explain how to run LAMMPS once you have :doc:`installed an +executable ` or :doc:`downloaded the source code ` and +:doc:`built an executable `. The :doc:`Commands ` doc +page describes how input scripts are structured and the commands they +can contain. .. toctree:: :maxdepth: 1 @@ -12,4 +13,5 @@ they can contain. Run_basics Run_options Run_output + Run_formats Run_windows diff --git a/doc/src/Run_output.rst b/doc/src/Run_output.rst index 28ed8917652..bf8e2de4072 100644 --- a/doc/src/Run_output.rst +++ b/doc/src/Run_output.rst @@ -117,14 +117,19 @@ number of histogram counts is equal to the number of processors. ---------- -The last section gives aggregate statistics (across all processors) -for pairwise neighbors and special neighbors that LAMMPS keeps track -of (see the :doc:`special_bonds ` command). The number -of times neighbor lists were rebuilt is tallied, as is the number of -potentially *dangerous* rebuilds. If atom movement triggered neighbor -list rebuilding (see the :doc:`neigh_modify ` command), -then dangerous reneighborings are those that were triggered on the -first timestep atom movement was checked for. If this count is +The last section gives aggregate statistics (across all processors) for +pairwise neighbors and special neighbors that LAMMPS keeps track of (see +the :doc:`special_bonds ` command). This section will +not always contain data, for example when there has not been a neighbor +rebuild, or the neighbor list was constructed on the GPU or when a +hybrid pair style was used and LAMMPS cannot determine a suitable (base) +neighbor list to draw the statistics from. + +The number of times neighbor lists were rebuilt is tallied, as is the +number of potentially *dangerous* rebuilds. If atom movement triggered +neighbor list rebuilding (see the :doc:`neigh_modify ` +command), then dangerous reneighborings are those that were triggered on +the first timestep atom movement was checked for. If this count is non-zero you may wish to reduce the delay factor to ensure no force interactions are missed by atoms moving beyond the neighbor skin distance before a rebuild takes place. diff --git a/doc/src/Speed_compare.rst b/doc/src/Speed_compare.rst index 7821214c833..d59c37c34dd 100644 --- a/doc/src/Speed_compare.rst +++ b/doc/src/Speed_compare.rst @@ -44,11 +44,6 @@ section below for examples where this has been done. system the crossover (in single precision) is often about 50K-100K atoms per GPU. When performing double precision calculations the crossover point can be significantly smaller. -* Both KOKKOS and GPU package compute bonded interactions (bonds, angles, - etc) on the CPU. If the GPU package is running with several MPI processes - assigned to one GPU, the cost of computing the bonded interactions is - spread across more CPUs and hence the GPU package can run faster in these - cases. * When using LAMMPS with multiple MPI ranks assigned to the same GPU, its performance depends to some extent on the available bandwidth between the CPUs and the GPU. This can differ significantly based on the @@ -80,15 +75,34 @@ section below for examples where this has been done. **Differences between the GPU and KOKKOS packages:** * The GPU package accelerates only pair force, neighbor list, and (parts - of) PPPM calculations. The KOKKOS package attempts to run most of the + of) PPPM calculations (and runs the remaining force computations on + the CPU concurrently). The KOKKOS package attempts to run most of the calculation on the GPU, but can transparently support non-accelerated code (with a performance penalty due to having data transfers between host and GPU). +* The list of which styles are accelerated by the GPU or KOKKOS package + differs with some overlap. * The GPU package requires neighbor lists to be built on the CPU when using - exclusion lists, or a triclinic simulation box. -* The GPU package can be compiled for CUDA or OpenCL and thus supports - both, NVIDIA and AMD GPUs well. On NVIDIA hardware, using CUDA is typically - resulting in equal or better performance over OpenCL. -* OpenCL in the GPU package does theoretically also support Intel CPUs or - Intel Xeon Phi, but the native support for those in KOKKOS (or INTEL) - is superior. + hybrid pair styles, exclusion lists, or a triclinic simulation box. +* The GPU package benefits from running multiple MPI processes (2-8) per + GPU to parallelize the non-GPU accelerated styles. The KOKKOS package + usually not, especially when all parts of the calculation have KOKKOS + support. +* The GPU package can be compiled for CUDA, HIP, or OpenCL and thus + supports NVIDIA, AMD, and Intel GPUs well. On NVIDIA or AMD hardware, + using native CUDA or HIP compilation, respectively, with either GPU or + KOKKOS results in equal or better performance over OpenCL. +* OpenCL in the GPU package supports NVIDIA, AMD, and Intel GPUs at the + *same time* and with the *same executable*. KOKKOS currently does not + support OpenCL. +* The GPU package supports single precision floating point, mixed + precision floating point, and double precision floating point math on + the GPU. This must be chosen at compile time. KOKKOS currently only + supports double precision floating point math. Using single or mixed + precision (recommended) results in significantly improved performance + on consumer GPUs for some loss in accuracy (which is rather small with + mixed precision). Single and mixed precision support for KOKKOS is in + development (no ETA yet). +* Some pair styles (for example :doc:`snap `, :doc:`mliap + ` or :doc:`reaxff ` in the KOKKOS package have + seen extensive optimizations and specializations for GPUs and CPUs. diff --git a/doc/src/Speed_measure.rst b/doc/src/Speed_measure.rst index 888e8d97907..2fe838cb22e 100644 --- a/doc/src/Speed_measure.rst +++ b/doc/src/Speed_measure.rst @@ -1,16 +1,218 @@ Measuring performance ===================== -Before trying to make your simulation run faster, you should -understand how it currently performs and where the bottlenecks are. +Factors that influence performance +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -The best way to do this is run the your system (actual number of -atoms) for a modest number of timesteps (say 100 steps) on several -different processor counts, including a single processor if possible. -Do this for an equilibrium version of your system, so that the -100-step timings are representative of a much longer run. There is -typically no need to run for 1000s of timesteps to get accurate -timings; you can simply extrapolate from short runs. +Before trying to make your simulation run faster, you should understand +how it currently performs and where the bottlenecks are. We generally +distinguish between serial performance (how fast can a single process do +the calculations?) and parallel efficiency (how much faster does a +calculation get by using more processes?). There are many factors +affecting either and below are some lists discussing some commonly +known but also some less known factors. + +Factors affecting serial performance (in no specific order): + +* CPU hardware: clock rate, cache sizes, CPU architecture (instructions + per clock, vectorization support, fused multiply-add support and more) +* RAM speed and number of channels that the CPU can use to access RAM +* Cooling: CPUs can change the CPU clock based on thermal load, thus the + degree of cooling can affect the speed of a CPU. Sometimes even the + temperature of neighboring compute nodes in a cluster can make a + difference. +* Compiler optimization: most of LAMMPS is written to be easy to modify + and thus compiler optimization can speed up calculations. However, too + aggressive compiler optimization can produce incorrect results or + crashes (during compilation or at runtime). +* Source code improvements: styles in the OPT, OPENMP, and INTEL package + can be faster than their base implementation due to improved data + access patterns, cache efficiency, or vectorization. Compiler optimization + is required to take full advantage of these. +* Number and kind of fixes, computes, or variables used during a simulation, + especially if they result in collective communication operations +* Pair style cutoffs and system density: calculations get slower the more + neighbors are in the neighbor list and thus for which interactions need + to be computed. Force fields with pair styles that compute interactions + between triples or quadruples of atoms or that use embedding energies or + charge equilibration will need to walk the neighbor lists multiple times. +* Neighbor list settings: tradeoff between neighbor list skin (larger + skin = more neighbors, more distances to compute before applying the + cutoff) and frequency of neighbor list builds (larger skin = fewer + neighbor list builds). +* Proximity of per-atom data in physical memory that for atoms that are + close in space improves cache efficiency (thus LAMMPS will by default + sort atoms in local storage accordingly) +* Using r-RESPA multi-timestepping or a SHAKE or RATTLE fix to constrain + bonds with higher-frequency vibrations may allow a larger (outer) timestep + and thus fewer force evaluations (usually the most time consuming step in + MD) for the same simulated time (with some tradeoff in accuracy). + +Factors affecting parallel efficiency (in no specific order): + +* Bandwidth and latency of communication between processes. This can vary a + lot between processes on the same CPU or physical node and processes + on different physical nodes and there vary between different + communication technologies (like Ethernet or InfiniBand or other + high-speed interconnects) +* Frequency and complexity of communication patterns required +* Number of "work units" (usually correlated with the number of atoms + and choice of force field) per MPI-process required for one time step + (if this number becomes too small, the cost of communication becomes + dominant). +* Choice of parallelization method (MPI-only, OpenMP-only, MPI+OpenMP, + MPI+GPU, MPI+GPU+OpenMP) +* Algorithmic complexity of the chosen force field (pair-wise vs. many-body + potential, Ewald vs. PPPM vs. (compensated or smoothed) cutoff-Coulomb) +* Communication cutoff: a larger cutoff results in more ghost atoms and + thus more data that needs to be communicated +* Frequency of neighbor list builds: during a neighbor list build the + domain decomposition is updated and the list of ghost atoms rebuilt + which requires multiple global communication steps +* FFT-grid settings and number of MPI processes for kspace style PPPM: + PPPM uses parallel 3d FFTs which will drop much faster in parallel + efficiency with respect to the number of MPI processes than other + parts of the force computation. Thus using MPI+OpenMP parallelization + or :doc:`run style verlet/split ` can improve parallel + efficiency by limiting the number of MPI processes used for the FFTs. +* Load (im-)balance: LAMMPS' domain decomposition assumes that atoms are + evenly distributed across the entire simulation box. If there are + areas of vacuum, this may lead to different amounts of work for + different MPI processes. Using the :doc:`processors command + ` to change the spatial decomposition, or MPI+OpenMP + parallelization instead of only-MPI to have larger sub-domains, or the + (fix) balance command (without or with switching to communication style + tiled) to change the sub-domain volumes are all methods that + can help to avoid load imbalances. + +Examples comparing serial performance +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +Before looking at your own input deck(s), you should get some reference +data from a known input so that you know what kind of performance you +should expect from your input. For the following we therefore use the +``in.rhodo.scaled`` input file and ``data.rhodo`` data file from the +``bench`` folder. This is a system of 32000 atoms using the CHARMM force +field and long-range electrostatics running for 100 MD steps. The +performance data is printed at the end of a run and only measures the +performance during propagation and excludes the setup phase. + +Running with a single MPI process on an AMD Ryzen Threadripper PRO +9985WX CPU (64 cores, 128 threads, base clock: 3.2GHz, max. clock +5.4GHz, L1/L2/L3 cache 5MB/64MB/256MB, 8 DDR5-6400 memory channels) one +gets the following performance report: + +.. code-block:: + + Performance: 1.232 ns/day, 19.476 hours/ns, 7.131 timesteps/s, 228.197 katom-step/s + 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +The %CPU value should be at 100% or very close. Lower values would +be an indication that there are *other* processes also using the same +CPU core and thus invalidating the performance data. The katom-step/s +value is best suited for comparisons, since it is fairly independent +from the system size. The `in.rhodo.scaled` input can be easily made +larger through replication in the three dimensions by settings variables +"x", "y", "z" to values other than 1 from the command line with the +"-var" flag. Example: + +- 32000 atoms: 228.8 katom-step/s +- 64000 atoms: 231.6 katom-step/s +- 128000 atoms: 231.1 katom-step/s +- 256000 atoms: 226.4 katom-step/s +- 864000 atoms: 229.6 katom-step/s + +Comparing to an AMD Ryzen 7 7840HS CPU (8 cores, 16 threads, base clock +3.8GHz, max. clock 5.1GHz, L1/L2/L3 cache 512kB/8MB/16MB, 2 DDR5-5600 +memory channels), we get similar single core performance (~220 +katom-step/s vs. ~230 katom-step/s) due to the similar clock and +architecture: + +- 32000 atoms: 219.8 katom-step/s +- 64000 atoms: 222.5 katom-step/s +- 128000 atoms: 216.8 katom-step/s +- 256000 atoms: 221.0 katom-step/s +- 864000 atoms: 221.1 katom-step/s + +Switching to an older Intel Xeon E5-2650 v4 CPU (12 cores, 12 threads, +base clock 2.2GHz, max. clock 2.9GHz, L1/L2/L3 cache (64kB/256kB/30MB, 4 +DDR4-2400 memory channels) leads to a lower performance of approximately +109 katom-step/s due to differences in architecture and clock. In all +cases, when looking at multiple runs, the katom-step/s property +fluctuates by approximately 1% around the average. + +From here on we are looking at the performance for the 256000 atom system only +and change several settings incrementally: + +#. No compiler optimization GCC (-Og -g): 183.8 katom-step/s +#. Moderate optimization with debug info GCC (-O2 -g): 231.1 katom-step/s +#. Full compiler optimization GCC (-DNDEBUG -O3): 236.0 katom-step/s +#. Aggressive compiler optimization GCC (-O3 -ffast-math -march=native): 239.9 katom-step/s +#. Source code optimization in OPENMP package (1 thread): 266.7 katom-step/s +#. Use *fix nvt* instead of *fix npt* (compute virial only every 50 steps): 272.9 katom-step/s +#. Increase pair style cutoff by 2 :math:`\AA`: 181.2 katom-step/s +#. Use tight PPPM convergence (1.0e-6 instead of 1.0e-4): 161.9 katom-step/s +#. Use Ewald summation instead of PPPM (at 1.0e-4 convergence): 19.9 katom-step/s + +The numbers show that gains from aggressive compiler optimizations are +rather small in LAMMPS, the data access optimizations in the OPENMP (and +OPT) packages are more prominent. On the other side, using more +accurate force field settings causes, not unexpectedly, a significant +slowdown (to about half the speed). Finally, using regular Ewald +summation causes a massive slowdown due to the bad algorithmic scaling +with system size. + +Examples comparing parallel performance +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +The parallel performance usually goes on top of the serial performance. +Using twice as many processors should increase the performance metric +by up to a factor of two. With the number of processors *N* and the +serial performance :math:`p_1` and the performance for *N* processors +:math:`p_N` we can define a *parallel efficiency* in percent as follows: + +.. math:: + + P_{eff} = \frac{p_N}{p_1 \cdot N} \cdot 100\% + +For the AMD Ryzen Threadripper PRO 9985WX CPU and the serial +simulation settings of point 6. from above, we get the following +parallel efficiency data for the 256000 atom system: + +- 1 MPI task: 273.6 katom-step/s, :math:`P_{eff} = 100\%` +- 2 MPI tasks: 530.6 katom-step/s, :math:`P_{eff} = 97\%` +- 4 MPI tasks: 1.021 Matom-step/s, :math:`P_{eff} = 93\%` +- 8 MPI tasks: 1.837 Matom-step/s, :math:`P_{eff} = 84\%` +- 16 MPI tasks: 3.574 Matom-step/s, :math:`P_{eff} = 82\%` +- 32 MPI tasks: 6.479 Matom-step/s, :math:`P_{eff} = 74\%` +- 64 MPI tasks: 9.032 Matom-step/s, :math:`P_{eff} = 52\%` +- 128 MPI tasks: 12.03 Matom-step/s, :math:`P_{eff} = 34\%` + +The 128 MPI tasks run uses CPU cores from hyper-threading. + +For a small system with only 32000 atoms the parallel efficiency +drops off earlier when the number of work units is too small relative +to the communication overhead: + +- 1 MPI task: 270.8 katom-step/s, :math:`P_{eff} = 100\%` +- 2 MPI tasks: 529.3 katom-step/s, :math:`P_{eff} = 98\%` +- 4 MPI tasks: 989.8 katom-step/s, :math:`P_{eff} = 91\%` +- 8 MPI tasks: 1.832 Matom-step/s, :math:`P_{eff} = 85\%` +- 16 MPI tasks: 3.463 Matom-step/s, :math:`P_{eff} = 80\%` +- 32 MPI tasks: 5.970 Matom-step/s, :math:`P_{eff} = 69\%` +- 64 MPI tasks: 7.477 Matom-step/s, :math:`P_{eff} = 42\%` +- 128 MPI tasks: 8.069 Matom-step/s, :math:`P_{eff} = 23\%` + +Measuring performance of your input deck +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +The best way to do this is run the your system (actual number of atoms) +for a modest number of timesteps (say 100 steps) on several different +processor counts, including a single processor if possible. Do this for +an equilibrium version of your system, so that the 100-step timings are +representative of a much longer run. There is typically no need to run +for 1000s of timesteps to get accurate timings; you can simply +extrapolate from short runs. For the set of runs, look at the timing data printed to the screen and log file at the end of each LAMMPS run. The @@ -28,12 +230,15 @@ breakdown and relative percentages. For example, trying different options for speeding up the long-range solvers will have little impact if they only consume 10% of the run time. If the pairwise time is dominating, you may want to look at GPU or OMP versions of the pair -style, as discussed below. Comparing how the percentages change as -you increase the processor count gives you a sense of how different -operations within the timestep are scaling. Note that if you are -running with a Kspace solver, there is additional output on the -breakdown of the Kspace time. For PPPM, this includes the fraction -spent on FFTs, which can be communication intensive. +style, as discussed below. Comparing how the percentages change as you +increase the processor count gives you a sense of how different +operations within the timestep are scaling. If you are using PPPM as +Kspace solver, you can turn on an additional output with +:doc:`kspace_modify fftbench yes ` which measures the +time spent during PPPM on the 3d FFTs, which can be communication +intensive for larger processor counts. This provides an indication +whether it is worth trying out alternatives to the default FFT settings +for additional performance. Another important detail in the timing info are the histograms of atoms counts and neighbor counts. If these vary widely across diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index d13a6d384f8..bb59f72fb3d 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -92,6 +92,7 @@ Miscellaneous tools * :ref:`LAMMPS coding standards ` * :ref:`emacs ` * :ref:`i-PI ` + * :ref:`JSON support ` * :ref:`kate ` * :ref:`LAMMPS-GUI ` * :ref:`LAMMPS magic patterns for file(1) ` @@ -364,7 +365,7 @@ These tools were provided by Aidan Thompson at Sandia .. _fep: fep tool ------------------- +-------- The tools/fep directory contains Python scripts useful for post-processing results from performing free-energy perturbation @@ -379,7 +380,7 @@ See README file in the tools/fep directory. .. _ipi: i-PI tool -------------------- +--------- .. versionchanged:: 27June2024 @@ -432,6 +433,87 @@ tools/createatoms tool's input file. ---------- +.. _json: + +JSON support files +------------------ + +.. versionadded:: 12June2025 + +The ``tools/json`` directory contains files and tools to support +using `JSON format `_ files in LAMMPS. +Currently only the :doc:`molecule command ` supports +files in JSON format directly, but this is planned to be expanded +in the future. + +JSON file validation +^^^^^^^^^^^^^^^^^^^^ + +The JSON syntax is independent of its content, and thus the data in the +file must follow suitable conventions to be correctly parsed during +input. This can be done in a portable fashion using a `JSON schema file +`_ (which is in JSON format as well) to define +those conventions. A suitable JSON validator software can then validate +JSON files against the requirements. Validating a particular JSON file +against a schema ensures that both, the syntax *and* the conventions +are followed. This is useful when writing or editing JSON files in a +text editor or when writing a pre-processing script or tool to create +JSON files for a specific purpose in LAMMPS. It **cannot** check +whether the file contents are physically meaningful, though. + +One such validator tool is `check-jsonschema +`_ which is written in Python +and can be installed using the `pip Python package manager +`_, best in a virtual environment as shown below (for +a Bourne Shell command line): + +.. code-block:: sh + + python -m venv validate-json + source validate-json/bin/activate + pip install --upgrade pip + pip install check-jsonschema + +To validate a specific JSON file against a provided schema (here for +a :doc:`molecule command file ` you would then run for example: + +.. code-block:: sh + + check-jsonschema --schemafile molecule-schema.json tip3p.json + +The latest schema files are also maintained and available for download +at https://download.lammps.org/json . This enables validation of JSON +files even if the LAMMPS sources are not locally available. Example: + +.. code-block:: sh + + check-jsonschema --schemafile https://download.lammps.org/json/molecule-schema.json tip3p.json + +JSON file format normalization +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +There are extensions to the strict JSON format that allow for comments +or ignore additional (dangling) commas. The ``reformat-json.cpp`` tool +will read JSON files in relaxed format, but write it out in strict format. +It is also possible to change the level of indentation from -1 (all data +one long line) to any positive integer value. The original file will be +backed up (.bak added to file name) and then overwritten. + +Manual compilation (it will be automatically included in the CMake build +if building tools is requested during CMake configuration): + +.. code-block:: sh + + g++ -I -o reformat-json reformat-json.cpp + +Usage: + +.. parsed-literal:: + + reformat-json [ ...] + +---------- + .. _kate: kate tool @@ -475,9 +557,13 @@ beginners to start with LAMMPS, it is also the expectation that LAMMPS-GUI users will eventually transition to workflows that most experienced LAMMPS users employ. -All features have been extensively exposed to keyboard shortcuts, so -that there is also appeal for experienced LAMMPS users for prototyping -and testing simulation setups. +.. image:: JPG/lammps-gui-screen.png + :align: center + :scale: 50% + +Features have been extensively exposed to keyboard shortcuts, so that +there is also appeal for experienced LAMMPS users for prototyping and +testing simulation setups. Features ^^^^^^^^ @@ -502,7 +588,7 @@ Here are a few highlights of LAMMPS-GUI - Visualization of current state in Image Viewer (via calling :doc:`write_dump image `) - Capture of images created via :doc:`dump image ` in Slide show window - Dialog to set variables, similar to the LAMMPS command-line flag '-v' / '-var' -- Support for GPU, INTEL, KOKKOS/OpenMP, OPENMAP, and OPT and accelerator packages +- Support for GPU, INTEL, KOKKOS/OpenMP, OPENMP, and OPT accelerator packages Parallelization ^^^^^^^^^^^^^^^ @@ -523,8 +609,8 @@ with CMake is required. The LAMMPS-GUI has been successfully compiled and tested on: - Ubuntu Linux 20.04LTS x86_64 using GCC 9, Qt version 5.12 -- Fedora Linux 40 x86\_64 using GCC 14 and Clang 17, Qt version 5.15LTS -- Fedora Linux 40 x86\_64 using GCC 14, Qt version 6.7 +- Fedora Linux 41 x86\_64 using GCC 14 and Clang 17, Qt version 5.15LTS +- Fedora Linux 41 x86\_64 using GCC 14, Qt version 6.8 - Apple macOS 12 (Monterey) and macOS 13 (Ventura) with Xcode on arm64 and x86\_64, Qt version 5.15LTS - Windows 10 and 11 x86_64 with Visual Studio 2022 and Visual C++ 14.36, Qt version 5.15LTS - Windows 10 and 11 x86_64 with Visual Studio 2022 and Visual C++ 14.40, Qt version 6.7 @@ -930,7 +1016,7 @@ dependencies and redirects the download to the local cache. mkdir build cd build - cmake -D LAMMPS_DOWNLOADS_URL=${HTTP_CACHE_URL} -C "${LAMMPS_HTTP_CACHE_CONFIG}" -C ../cmake/presets/most.cmake ../cmake + cmake -D LAMMPS_DOWNLOADS_URL=${HTTP_CACHE_URL} -C "${LAMMPS_HTTP_CACHE_CONFIG}" -C ../cmake/presets/most.cmake -D DOWNLOAD_POTENTIALS=off ../cmake make -j 8 deactivate_caches @@ -1250,10 +1336,10 @@ tabulate tool .. versionadded:: 22Dec2022 -The ``tabulate`` folder contains Python scripts scripts to generate tabulated -potential files for LAMMPS. The bulk of the code is in the ``tabulate`` module -in the ``tabulate.py`` file. Some example files demonstrating its use are -included. See the README file for more information. +The ``tabulate`` folder contains Python scripts scripts to generate and +visualize tabulated potential files for LAMMPS. The bulk of the code is in the +``tabulate`` module in the ``tabulate.py`` file. Some example files +demonstrating its use are included. See the README file for more information. ---------- @@ -1276,11 +1362,13 @@ Those scripts were written by Steve Plimpton sjplimp at gmail.com valgrind tool ------------- -The ``valgrind`` folder contains additional suppressions fur LAMMPS when using -valgrind's memcheck tool to search for memory access violation and memory -leaks. These suppressions are automatically invoked when running tests through -CMake "ctest -T memcheck". See the provided README file to add these -suppressions when running LAMMPS. +The ``valgrind`` folder contains additional suppressions for LAMMPS when +using `valgrind's `_ ` `memcheck tool +`_ to search for memory +access violation and memory leaks. These suppressions are automatically +invoked when running tests through CMake "ctest -T memcheck". See the +instruction in the ``README`` file to add these suppressions when using +valgrind with LAMMPS or other programs. ---------- diff --git a/doc/src/angle_mwlc.rst b/doc/src/angle_mwlc.rst index 9fa4171a638..587afb80095 100644 --- a/doc/src/angle_mwlc.rst +++ b/doc/src/angle_mwlc.rst @@ -21,7 +21,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 4Feb2025 The *mwlc* angle style models a meltable wormlike chain and can be used to model non-linear bending elasticity of polymers, e.g. DNA. *mwlc* diff --git a/doc/src/atom_style.rst b/doc/src/atom_style.rst index 8e9d1073aa2..b551a3c8e00 100644 --- a/doc/src/atom_style.rst +++ b/doc/src/atom_style.rst @@ -10,7 +10,7 @@ Syntax atom_style style args -* style = *amoeba* or *angle* or *atomic* or *body* or *bond* or *charge* or *dielectric* or *dipole* or *dpd* or *edpd* or *electron* or *ellipsoid* or *full* or *line* or *mdpd* or *molecular* or *oxdna* or *peri* or *smd* or *sph* or *sphere* or *bpm/sphere* or *spin* or *tdpd* or *tri* or *template* or *wavepacket* or *hybrid* +* style = *amoeba* or *angle* or *apip* or *atomic* or *body* or *bond* or *charge* or *dielectric* or *dipole* or *dpd* or *edpd* or *electron* or *ellipsoid* or *full* or *line* or *mdpd* or *molecular* or *oxdna* or *peri* or *smd* or *sph* or *sphere* or *bpm/sphere* or *spin* or *tdpd* or *tri* or *template* or *wavepacket* or *hybrid* .. parsed-literal:: @@ -117,6 +117,10 @@ the Additional Information section below. - *bond* + "angle data" - :ref:`MOLECULE ` - bead-spring polymers with stiffness + * - *apip* + - *atomic* + apip_lambda, apip_lambda_required, apip_lambda_input, apip_lambda_const, apip_lambda_input_ta, apip_e_fast, apip_e_precise, apip_f_const_lambda, apip_f_dyn_lambda + - :ref:`APIP ` + - adaptive-precision interatomic potentials(APIP), see :doc:`APIP howto ` * - *atomic* - tag, type, x, v, f, image, mask - diff --git a/doc/src/bond_bpm_rotational.rst b/doc/src/bond_bpm_rotational.rst index cfbd01dd991..3eb5b0c61db 100644 --- a/doc/src/bond_bpm_rotational.rst +++ b/doc/src/bond_bpm_rotational.rst @@ -215,6 +215,9 @@ for an overview of LAMMPS output options. The vector or array will be floating point values that correspond to the specified attribute. +Any settings with the *store/local* option are not saved to a restart +file and must be redefined. + The single() function of this bond style returns 0.0 for the energy of a bonded interaction, since energy is not conserved in these dissipative potentials. It also returns only the normal component of diff --git a/doc/src/bond_bpm_spring.rst b/doc/src/bond_bpm_spring.rst index 0a43a621593..fb40e5164b8 100644 --- a/doc/src/bond_bpm_spring.rst +++ b/doc/src/bond_bpm_spring.rst @@ -10,7 +10,7 @@ Syntax bond_style bpm/spring keyword value attribute1 attribute2 ... -* optional keyword = *overlay/pair* or *store/local* or *smooth* or *break* or *volume/factor* +* optional keyword = *overlay/pair* or *store/local* or *smooth* or *normalize* or *break* or *volume/factor* .. parsed-literal:: @@ -123,7 +123,7 @@ heuristic maximum strain used by typical non-bpm bond styles. Similar behavior to *break no* can also be attained by setting an arbitrarily high value of :math:`\epsilon_c`. One cannot use *break no* with *smooth yes*. -.. versionadded:: TBD +.. versionadded:: 4Feb2025 The *volume/factor* keyword toggles whether an additional multibody contribution is added to he force using the formulation in @@ -141,7 +141,8 @@ calculated using bond lengths squared and the cube root in the above equation is accordingly replaced with a square root. This approximation assumes bonds are evenly distributed on a spherical surface and neglects constant prefactors which are irrelevant since only the ratio of volumes matters. This term may be -used to adjust the Poisson's ratio. +used to adjust the Poisson's ratio. See the simulation in the +``examples/bpm/poissons_ratio`` directory for a demonstration of this effect. If a bond is broken (or created), :math:`V_{0,i}` is updated by subtracting (or adding) that bond's contribution. @@ -152,7 +153,7 @@ the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: * :math:`k` (force/distance units) -* :math:`\epsilon_c` (unit less) +* :math:`\epsilon_c` (unitless) * :math:`\gamma` (force/velocity units) Additionally, if *volume/factor* is set to *yes*, a fourth coefficient @@ -214,11 +215,14 @@ for an overview of LAMMPS output options. The vector or array will be floating point values that correspond to the specified attribute. -The single() function of this bond style returns 0.0 for the energy -of a bonded interaction, since energy is not conserved in these -dissipative potentials. The single() function also calculates an -extra bond quantity, the initial distance :math:`r_0`. This -extra quantity can be accessed by the +Any settings with the *store/local* option are not saved to a restart +file and must be redefined. + +The potential energy and the single() function of this bond style return +:math:`k (r - r_0)^2 / 2` as a proxy of the energy of a bonded interaction, +ignoring any volumetric/smoothing factors or dissipative forces. The single() +function also calculates an extra bond quantity, the initial distance +:math:`r_0`. This extra quantity can be accessed by the :doc:`compute bond/local ` command as *b1*\ . Restrictions diff --git a/doc/src/bond_bpm_spring_plastic.rst b/doc/src/bond_bpm_spring_plastic.rst new file mode 100644 index 00000000000..e19e520d0eb --- /dev/null +++ b/doc/src/bond_bpm_spring_plastic.rst @@ -0,0 +1,184 @@ +.. index:: bond_style bpm/spring/plastic + +bond_style bpm/spring/plastic command +===================================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + bond_style bpm/spring/plastic keyword value attribute1 attribute2 ... + +* optional keyword = *overlay/pair* or *store/local* or *smooth* or *normalize* or *break* + + .. parsed-literal:: + + *store/local* values = fix_ID N attributes ... + * fix_ID = ID of associated internal fix to store data + * N = prepare data for output every this many timesteps + * attributes = zero or more of the below attributes may be appended + + *id1, id2* = IDs of two atoms in the bond + *time* = the timestep the bond broke + *x, y, z* = the center of mass position of the two atoms when the bond broke (distance units) + *x/ref, y/ref, z/ref* = the initial center of mass position of the two atoms (distance units) + + *overlay/pair* value = *yes* or *no* + bonded particles will still interact with pair forces + + *smooth* value = *yes* or *no* + smooths bond forces near the breaking point + + *normalize* value = *yes* or *no* + normalizes bond forces by the reference length + + *break* value = *yes* or *no* + indicates whether bonds break during a run + +Examples +"""""""" + +.. code-block:: LAMMPS + + bond_style bpm/spring/plastic + bond_coeff 1 1.0 0.05 0.1 0.02 + + bond_style bpm/spring/plastic myfix 1000 time id1 id2 + dump 1 all local 1000 dump.broken f_myfix[1] f_myfix[2] f_myfix[3] + dump_modify 1 write_header no + +Description +""""""""""" + +.. versionadded:: 2Apr2025 + +The *bpm/spring/plastic* bond style computes forces based on +deviations from the initial reference state of the two atoms and the +strain history. The reference length of the bond :math:`r_0` is stored +by each bond when it is first computed in the setup of a run. Initially, +the equilibrium length of each bond :math:`r_\mathrm{eq}` is set equal +to :math:`r_0` but can evolve. data is then preserved across run commands +and is written to :doc:`binary restart files ` such that restarting +the system will not modify either of these quantities. + +This bond style only applies central-body forces which conserve the +translational and rotational degrees of freedom of a bonded set of +particles. The force has a magnitude of + +.. math:: + + F = -k (r_\mathrm{eq} - r) w + +where :math:`k` is a stiffness, :math:`r` is the current distance between +the two particles, and :math:`w` is an optional smoothing factor discussed +below. If the bond stretches beyond a strain of :math:`\epsilon_p` in compression +or extension, it will plastically activate and :math:`r_\mathrm{eq}` will evolve +to ensure :math:`|(r-r_\mathrm{eq})/r_\mathrm{eq}|` never exceeds :math:`\epsilon_p`. +Therefore, if a bond is continually loaded in either tension or compression, the +force will initially grow elastically before plateauing. See +:ref:`(Clemmer) ` for more details on these mechanics. + +Bonds will break at a strain of :math:`\epsilon_c`. This is done by setting +the bond type to 0 such that forces are no longer computed. + +An additional damping force is applied to the bonded +particles. This forces is proportional to the difference in the +normal velocity of particles: + +.. math:: + + F_D = - \gamma w (\hat{r} \bullet \vec{v}) + +where :math:`\gamma` is the damping strength, :math:`\hat{r}` is the +radial normal vector, and :math:`\vec{v}` is the velocity difference +between the two particles. + +The smoothing factor :math:`w` is constructed such that forces smoothly +go to zero, avoiding discontinuities, as bonds approach the critical +breaking strain + +.. math:: + + w = 1.0 - \left( \frac{r - r_0}{r_0 \epsilon_c} \right)^8 . + +The following coefficients must be defined for each bond type via the +:doc:`bond_coeff ` command as in the example above, or in +the data file or restart files read by the :doc:`read_data +` or :doc:`read_restart ` commands: + +* :math:`k` (force/distance units) +* :math:`\epsilon_c` (unitless) +* :math:`\gamma` (force/velocity units) +* :math:`\epsilon_p` (unitless) + +See the :doc:`bpm/spring doc page ` for information on +the *smooth*, *normalize*, *break*, *overlay/pair*, and *store/local* +keywords. + +Note that when unbroken bonds are dumped to a file via the +:doc:`dump local ` command, bonds with type 0 (broken bonds) +are not included. +The :doc:`delete_bonds ` command can also be used to +query the status of broken bonds or permanently delete them, e.g.: + +.. code-block:: LAMMPS + + delete_bonds all stats + delete_bonds all bond 0 remove + +---------- + +Restart and other info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +This bond style writes the reference state and plastic history of each +bond to :doc:`binary restart files `. Loading a restart file +will properly restore bonds. However, the reference state is NOT written +to data files. Therefore reading a data file will not restore bonds and +will cause their reference states to be redefined. + +The potential energy and the single() function of this bond style +returns zero. The single() function also calculates two extra bond +quantities, the initial distance :math:`r_0` and the current equilibrium +length :math:`r_eq`. These extra quantities can be accessed by the +:doc:`compute bond/local ` command as *b1* and *b2*, +respectively. + +Restrictions +"""""""""""" + +This bond style is part of the BPM package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +By default if pair interactions between bonded atoms are to be disabled, +this bond style requires setting + +.. code-block:: LAMMPS + + special_bonds lj 0 1 1 coul 1 1 1 + +and :doc:`newton ` must be set to bond off. If the *overlay/pair* +keyword is set to *yes*, this bond style alternatively requires setting + +.. code-block:: LAMMPS + + special_bonds lj/coul 1 1 1 + +Related commands +"""""""""""""""" + +:doc:`bond_coeff `, :doc:`bond bpm/spring ` + +Default +""""""" + +The option defaults are *overlay/pair* = *no*, *smooth* = *yes*, *normalize* = *no*, and *break* = *yes* + +---------- + +.. _plastic-Clemmer: + +**(Clemmer)** Clemmer and Lechman, Powder Technology (2025). + diff --git a/doc/src/bond_harmonic.rst b/doc/src/bond_harmonic.rst index a76cc547467..70e652bb4a2 100644 --- a/doc/src/bond_harmonic.rst +++ b/doc/src/bond_harmonic.rst @@ -60,6 +60,8 @@ Related commands """""""""""""""" :doc:`bond_coeff `, :doc:`delete_bonds ` +:doc:`bond style harmonic/shift `, +:doc:`bond style harmonic/shift/cut ` Default """"""" diff --git a/doc/src/bond_harmonic_shift.rst b/doc/src/bond_harmonic_shift.rst index 43e10bde004..e57d464af88 100644 --- a/doc/src/bond_harmonic_shift.rst +++ b/doc/src/bond_harmonic_shift.rst @@ -31,9 +31,15 @@ the potential E = \frac{U_{\text{min}}}{(r_0-r_c)^2} \left[ (r-r_0)^2-(r_c-r_0)^2 \right] -where :math:`r_0` is the equilibrium bond distance, and :math:`r_c` the critical distance. -The potential is :math:`-U_{\text{min}}` at :math:`r0` and zero at :math:`r_c`. The spring constant is -:math:`k = U_{\text{min}} / [ 2 (r_0-r_c)^2]`. +where :math:`r_0` is the equilibrium bond distance, and :math:`r_c` the +critical distance. The potential energy has the value +:math:`-U_{\text{min}}` at :math:`r_0` and zero at :math:`r_c`. This +bond style differs from :doc:`bond_style harmonic ` +by the value of the potential energy. + +The equivalent spring constant value *K* for use with :doc:`bond_style +harmonic ` can be computed using :math:`K = +U_{\text{min}} / [(r_0-r_c)^2]`. The following coefficients must be defined for each bond type via the :doc:`bond_coeff ` command as in the example above, or in @@ -41,9 +47,7 @@ the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: * :math:`U_{\text{min}}` (energy) - * :math:`r_0` (distance) - * :math:`r_c` (distance) ---------- @@ -63,7 +67,8 @@ Related commands """""""""""""""" :doc:`bond_coeff `, :doc:`delete_bonds `, -:doc:`bond_harmonic ` +:doc:`bond style harmonic `, +:doc:`bond style harmonic/shift/cut ` Default """"""" diff --git a/doc/src/bond_harmonic_shift_cut.rst b/doc/src/bond_harmonic_shift_cut.rst index d8d4a792b7e..964ae4b9bac 100644 --- a/doc/src/bond_harmonic_shift_cut.rst +++ b/doc/src/bond_harmonic_shift_cut.rst @@ -31,9 +31,14 @@ uses the potential E = \frac{U_{\text{min}}}{(r_0-r_c)^2} \left[ (r-r_0)^2-(r_c-r_0)^2 \right] -where :math:`r_0` is the equilibrium bond distance, and rc the critical distance. -The bond potential is zero for distances :math:`r > r_c`. The potential is :math:`-U_{\text{min}}` -at :math:`r_0` and zero at :math:`r_c`. The spring constant is :math:`k = U_{\text{min}} / [ 2 (r_0-r_c)^2]`. +where :math:`r_0` is the equilibrium bond distance, and :math:`r_c` the +critical distance. The bond potential is zero and thus its force also +zero for distances :math:`r > r_c`. The potential energy has the value +:math:`-U_{\text{min}}` at :math:`r_0` and zero at :math:`r_c`. + +The equivalent spring constant value *K* for use with :doc:`bond_style +harmonic ` for :math:`r <= r_c`, can be computed using +:math:`K = U_{\text{min}} / [(r_0-r_c)^2]` The following coefficients must be defined for each bond type via the :doc:`bond_coeff ` command as in the example above, or in diff --git a/doc/src/bond_rheo_shell.rst b/doc/src/bond_rheo_shell.rst index 090f5ab7aa0..ef8d7d42491 100644 --- a/doc/src/bond_rheo_shell.rst +++ b/doc/src/bond_rheo_shell.rst @@ -94,7 +94,7 @@ the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: * :math:`k` (force/distance units) -* :math:`\epsilon_c` (unit less) +* :math:`\epsilon_c` (unitless) * :math:`\gamma` (force/velocity units) Unlike other BPM-style bonds, this bond style does not update special diff --git a/doc/src/bond_style.rst b/doc/src/bond_style.rst index 590f7c8cbab..a30fb9e8123 100644 --- a/doc/src/bond_style.rst +++ b/doc/src/bond_style.rst @@ -10,7 +10,7 @@ Syntax bond_style style args -* style = *none* or *zero* or *hybrid* or *bpm/rotational* or *bpm/spring* or *class2* or *fene* or *fene/expand* or *fene/nm* or *gaussian* or *gromos* or *harmonic* or *harmonic/restrain* *harmonic/shift* or *harmonic/shift/cut* or *lepton* or *morse* or *nonlinear* or *oxdna/fene* or *oxdena2/fene* or *oxrna2/fene* or *quartic* or *special* or *table* +* style = *none* or *zero* or *hybrid* or *bpm/rotational* or *bpm/spring* or *bpm/spring/plastic* or *class2* or *fene* or *fene/expand* or *fene/nm* or *gaussian* or *gromos* or *harmonic* or *harmonic/restrain* *harmonic/shift* or *harmonic/shift/cut* or *lepton* or *morse* or *nonlinear* or *oxdna/fene* or *oxdena2/fene* or *oxrna2/fene* or *quartic* or *special* or *table* * args = none for any style except *hybrid* @@ -86,6 +86,7 @@ accelerated styles exist. * :doc:`bpm/rotational ` - breakable bond with forces and torques based on deviation from reference state * :doc:`bpm/spring ` - breakable bond with forces based on deviation from reference length +* :doc:`bpm/spring/plastic ` - a similar breakable bond with plastic yield * :doc:`class2 ` - COMPASS (class 2) bond * :doc:`fene ` - FENE (finite-extensible non-linear elastic) bond * :doc:`fene/expand ` - FENE bonds with variable size particles diff --git a/doc/src/comm_modify.rst b/doc/src/comm_modify.rst index c416ca21ea1..f7c5c17159f 100644 --- a/doc/src/comm_modify.rst +++ b/doc/src/comm_modify.rst @@ -15,15 +15,12 @@ Syntax .. parsed-literal:: - *mode* value = *single*, *multi*, or *multi/old* = communicate atoms within a single or multiple distances + *mode* value = *single* or *multi* = communicate atoms within a single or multiple distances *cutoff* value = Rcut (distance units) = communicate atoms from this far away *cutoff/multi* collection value collection = atom collection or collection range (supports asterisk notation) value = Rcut (distance units) = communicate atoms for selected types from this far away *reduce/multi* arg = none = reduce number of communicated ghost atoms for multi style - *cutoff/multi/old* type value - type = atom type or type range (supports asterisk notation) - value = Rcut (distance units) = communicate atoms for selected types from this far away *group* value = group-ID = only communicate atoms in the group *vel* value = *yes* or *no* = do or do not communicate velocity info with ghost atoms @@ -66,19 +63,16 @@ subdomain. The distance is by default the maximum of the neighbor cutoff across all atom type pairs. For many systems this is an efficient algorithm, but for systems with -widely varying cutoffs for different type pairs, the *multi* or *multi/old* mode can -be faster. In *multi*, each atom is assigned to a collection which should -correspond to a set of atoms with similar interaction cutoffs. -See the :doc:`neighbor ` command for a detailed description of collections. -In this case, each atom collection is assigned its own distance -cutoff for communication purposes, and fewer atoms will be -communicated. in *multi/old*, a similar technique is used but atoms -are grouped by atom type. See the :doc:`neighbor multi ` and -:doc:`neighbor multi/old ` commands for +widely varying cutoffs for different type pairs, the *multi* mode can be +faster. In *multi*, each atom is assigned to a collection which should +correspond to a set of atoms with similar interaction cutoffs. See the +:doc:`neighbor ` command for a detailed description of +collections. In this case, each atom collection is assigned its own +distance cutoff for communication purposes, and fewer atoms will be +communicated. See the :doc:`neighbor multi ` command for neighbor list construction options that may also be beneficial for -simulations of this kind. The *multi* communication mode is only compatible -with the *multi* neighbor style. The *multi/old* communication mode is comparable -with both the *multi* and *multi/old* neighbor styles. +simulations of this kind. The *multi* communication mode is only +compatible with the *multi* neighbor style. The *cutoff* keyword allows you to extend the ghost cutoff distance for communication mode *single*, which is the distance from the borders @@ -108,14 +102,12 @@ simulation to account for potential changes in the number of collections. Custom cutoffs are preserved between runs but if collections are redefined, one may want to re-specify the communication cutoffs. For granular pair styles,the default cutoff is set to the sum -of the current maximum atomic radii for each collection. The -*cutoff/multi/old* option is similar to *cutoff/multi* except it -operates on atom types as opposed to collections. +of the current maximum atomic radii for each collection. The *reduce/multi* option applies to *multi* and sets the communication -cutoff for a particle equal to the maximum interaction distance between particles -in the same collection. This reduces the number of -ghost atoms that need to be communicated. This method is only compatible with the +cutoff for a particle equal to the maximum interaction distance between +particles in the same collection. This reduces the number of ghost atoms +that need to be communicated. This method is only compatible with the *multi* neighbor style and requires a half neighbor list and Newton on. See the :doc:`neighbor multi ` command for more information. diff --git a/doc/src/commands_list.rst b/doc/src/commands_list.rst index dc5731f5796..acfdfd9df0a 100644 --- a/doc/src/commands_list.rst +++ b/doc/src/commands_list.rst @@ -82,6 +82,7 @@ Commands read_dump read_restart region + region2vmd replicate rerun reset_atoms diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 9a8a1734fbb..323f3ed3e55 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -356,6 +356,7 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`ti ` - thermodynamic integration free energy values * :doc:`torque/chunk ` - torque applied on each chunk * :doc:`vacf ` - velocity auto-correlation function of group of atoms +* :doc:`vacf/chunk ` - velocity auto-correlation for the center of mass velocities of chunks of atoms * :doc:`vcm/chunk ` - velocity of center-of-mass for each chunk * :doc:`viscosity/cos ` - velocity profile under cosine-shaped acceleration * :doc:`voronoi/atom ` - Voronoi volume and neighbors for each atom diff --git a/doc/src/compute_angle_local.rst b/doc/src/compute_angle_local.rst index d4491c69452..5bd1692355d 100644 --- a/doc/src/compute_angle_local.rst +++ b/doc/src/compute_angle_local.rst @@ -53,15 +53,17 @@ The value *eng* is the interaction energy for the angle. The value *v_name* can be used together with the *set* keyword to compute a user-specified function of the angle theta. The *name* -specified for the *v_name* value is the name of an :doc:`equal-style variable ` which should evaluate a formula based on a +specified for the *v_name* value is the name of an :doc:`equal-style +variable ` which should evaluate a formula based on a variable which will store the angle theta. This other variable must -be an :doc:`internal-style variable ` defined in the input -script; its initial numeric value can be anything. It must be an -internal-style variable, because this command resets its value -directly. The *set* keyword is used to identify the name of this -other variable associated with theta. - -Note that the value of theta for each angle which stored in the +be an :doc:`internal-style variable ` specified by the *set* +keyword. It is an internal-style variable, because this command +resets its value directly. The internal-style variable does not need +to be defined in the input script (though it can be); if it is not +defined, then the *set* option creates an :doc:`internal-style +variable ` with the specified name. + +Note that the value of theta for each angle which is stored in the internal variable is in radians, not degrees. As an example, these commands can be added to the bench/in.rhodo @@ -70,7 +72,6 @@ system and output the statistics in various ways: .. code-block:: LAMMPS - variable t internal 0.0 variable cos equal cos(v_t) variable cossq equal cos(v_t)*cos(v_t) diff --git a/doc/src/compute_bond_local.rst b/doc/src/compute_bond_local.rst index e070d507b10..74fe4aa3c6f 100644 --- a/doc/src/compute_bond_local.rst +++ b/doc/src/compute_bond_local.rst @@ -64,20 +64,32 @@ All these properties are computed for the pair of atoms in a bond, whether the two atoms represent a simple diatomic molecule, or are part of some larger molecule. -The value *dist* is the current length of the bond. -The values *dx*, *dy*, and *dz* are the xyz components of the -*distance* between the pair of atoms. This value is always the -distance from the atom of lower to the one with the higher id. +.. versionchanged:: 12Jun2025 + + The sign of *dx*, *dy*, *dz* is no longer determined by the atom IDs + of the bonded atoms but by their order in the bond list to be + consistent with *fx*, *fy*, and *fz*. + +The value *dist* is the current length of the bond. The values *dx*, +*dy*, and *dz* are the :math:`(x,y,z)` components of the distance vector +:math:`\vec{x_i} - \vec{x_j}` between the atoms in the bond. The order +of the atoms is determined by the bond list and the respective atom-IDs +can be output with :doc:`compute property/local +`. The value *engpot* is the potential energy for the bond, based on the current separation of the pair of atoms in the bond. -The value *force* is the magnitude of the force acting between the -pair of atoms in the bond. +The value *force* is the magnitude of the force acting between the pair +of atoms in the bond, which is positive for a repulsive force and +negative for an attractive force. -The values *fx*, *fy*, and *fz* are the xyz components of -*force* between the pair of atoms in the bond. For bond styles that apply -non-central forces, such as :doc:`bond_style bpm/rotational +The values *fx*, *fy*, and *fz* are the :math:`(x,y,z)` components of +the force on the first atom *i* in the bond due to the second atom *j*. +Mathematically, they are obtained by multiplying the value of *force* +from above with a unit vector created from the *dx*, *dy*, and *dz* +components of the distance vector also described above. For bond styles +that apply non-central forces, such as :doc:`bond_style bpm/rotational `, these values only include the :math:`(x,y,z)` components of the normal force component. @@ -118,13 +130,15 @@ moving apart. The value *v_name* can be used together with the *set* keyword to compute a user-specified function of the bond distance. The *name* -specified for the *v_name* value is the name of an :doc:`equal-style variable ` which should evaluate a formula based on a -variable which will store the bond distance. This other variable must -be an :doc:`internal-style variable ` defined in the input -script; its initial numeric value can be anything. It must be an -internal-style variable, because this command resets its value -directly. The *set* keyword is used to identify the name of this -other variable associated with theta. +specified for the *v_name* value is the name of an :doc:`equal-style +variable ` which should evaluate a formula based on a +variable which stores the bond distance. This other variable must be +the :doc:`internal-style variable ` specified by the *set* +keyword. It is an internal-style variable, because this command +resets its value directly. The internal-style variable does not need +to be defined in the input script (though it can be); if it is not +defined, then the *set* option creates an :doc:`internal-style +variable ` with the specified name. As an example, these commands can be added to the bench/in.rhodo script to compute the length\ :math:`^2` of every bond in the system and @@ -132,7 +146,6 @@ output the statistics in various ways: .. code-block:: LAMMPS - variable d internal 0.0 variable dsq equal v_d*v_d compute 1 all property/local batom1 batom2 btype diff --git a/doc/src/compute_chunk_atom.rst b/doc/src/compute_chunk_atom.rst index 9bca1e26d10..24c2e2e47c6 100644 --- a/doc/src/compute_chunk_atom.rst +++ b/doc/src/compute_chunk_atom.rst @@ -217,13 +217,16 @@ scaled differently in the two different dimensions to transform them into ellipses). The created bins (and hence the chunk IDs) are numbered consecutively -from 1 to the number of bins = *Nchunk*\ . For *bin2d* and *bin3d*, the -numbering varies most rapidly in the first dimension (which could be -*x*, *y*, or *z*), next rapidly in the second dimension, and most slowly in the -third dimension. For *bin/sphere*, the bin with smallest radii is chunk -1 and the bin with largest radii is chunk Nchunk = *ncbin*\ . For -*bin/cylinder*, the numbering varies most rapidly in the dimension -along the cylinder axis and most slowly in the radial direction. +from 1 to the number of bins = *Nchunk*\ . For *bin2d* and *bin3d*, the +numbering varies fastest in the last dimension (which could be +*x*, *y*, or *z*), slower in the second dimension, and slowest in the +first dimension. For *bin/sphere*, the bin with smallest radius is chunk +1 and the bin with largest radius is chunk Nchunk = *ncbin*\ . For +*bin/cylinder*, the numbering varies faster in the dimension +along the cylinder axis and slower in the radial direction. +In all cases, for a given dimension, the numbering increases +with increasing value of the coordinate (Cartesian coordinate, +sphere or cylinder radius, axial position). Each time this compute is invoked, each atom is mapped to a bin based on its current position. Note that between reneighboring timesteps, diff --git a/doc/src/compute_cna_atom.rst b/doc/src/compute_cna_atom.rst index 925159951c2..33329d88d62 100644 --- a/doc/src/compute_cna_atom.rst +++ b/doc/src/compute_cna_atom.rst @@ -67,7 +67,7 @@ following relation should also be satisfied: .. math:: - r_c + r_s > 2*{\rm cutoff} + r_c + r_s > 2*\mathrm{cutoff} where :math:`r_c` is the cutoff distance of the potential, :math:`r_s` is the skin diff --git a/doc/src/compute_cnp_atom.rst b/doc/src/compute_cnp_atom.rst index 41fdb8324e3..94dec390f49 100644 --- a/doc/src/compute_cnp_atom.rst +++ b/doc/src/compute_cnp_atom.rst @@ -74,7 +74,7 @@ following relation should also be satisfied: .. math:: - r_c + r_s > 2*{\rm cutoff} + r_c + r_s > 2*\mathrm{cutoff} where :math:`r_c` is the cutoff distance of the potential, :math:`r_s` is the skin diff --git a/doc/src/compute_dihedral_local.rst b/doc/src/compute_dihedral_local.rst index d809cd39ce7..77f467721de 100644 --- a/doc/src/compute_dihedral_local.rst +++ b/doc/src/compute_dihedral_local.rst @@ -45,30 +45,31 @@ interactions. The number of datums generated, aggregated across all processors, equals the number of dihedral angles in the system, modified by the group parameter as explained below. -The value *phi* (:math:`\phi`) is the dihedral angle, as defined in the diagram -on the :doc:`dihedral_style ` doc page. - -The value *v_name* can be used together with the *set* keyword to compute a -user-specified function of the dihedral angle :math:`\phi`. The *name* -specified for the *v_name* value is the name of an -:doc:`equal-style variable ` which should evaluate a formula based on -a variable which will store the angle :math:`\phi`. This other variable must -be an :doc:`internal-style variable ` defined in the input -script; its initial numeric value can be anything. It must be an -internal-style variable, because this command resets its value -directly. The *set* keyword is used to identify the name of this -other variable associated with :math:`\phi`. - -Note that the value of :math:`\phi` for each angle which stored in the internal -variable is in radians, not degrees. +The value *phi* (:math:`\phi`) is the dihedral angle, as defined in +the diagram on the :doc:`dihedral_style ` doc page. + +The value *v_name* can be used together with the *set* keyword to +compute a user-specified function of the dihedral angle :math:`\phi`. +The *name* specified for the *v_name* value is the name of an +:doc:`equal-style variable ` which should evaluate a formula +based on a variable which will store the angle :math:`\phi`. This +other variable must be an :doc:`internal-style variable ` +specified by the *set* keyword. It is an internal-style variable, +because this command resets its value directly. The internal-style +variable does not need to be defined in the input script (though it +can be); if it is not defined, then the *set* option creates an +:doc:`internal-style variable ` with the specified name. + +Note that the value of :math:`\phi` for each angle which stored in the +internal variable is in radians, not degrees. As an example, these commands can be added to the bench/in.rhodo -script to compute the :math:`\cos\phi` and :math:`\cos^2\phi` of every dihedral -angle in the system and output the statistics in various ways: +script to compute the :math:`\cos\phi` and :math:`\cos^2\phi` of every +dihedral angle in the system and output the statistics in various +ways: .. code-block:: LAMMPS - variable p internal 0.0 variable cos equal cos(v_p) variable cossq equal cos(v_p)*cos(v_p) @@ -100,10 +101,10 @@ no consistent ordering of the entries within the local vector or array from one timestep to the next. The only consistency that is guaranteed is that the ordering on a particular timestep will be the same for local vectors or arrays generated by other compute commands. -For example, dihedral output from the -:doc:`compute property/local ` command can be combined -with data from this command and output by the :doc:`dump local ` -command in a consistent way. +For example, dihedral output from the :doc:`compute property/local +` command can be combined with data from this +command and output by the :doc:`dump local ` command in a +consistent way. Here is an example of how to do this: diff --git a/doc/src/compute_efield_wolf_atom.rst b/doc/src/compute_efield_wolf_atom.rst index 93bfa55151d..572ca59ab4f 100644 --- a/doc/src/compute_efield_wolf_atom.rst +++ b/doc/src/compute_efield_wolf_atom.rst @@ -50,9 +50,9 @@ the potential energy using the Wolf summation method, described in .. math:: E_i = \frac{1}{2} \sum_{j \neq i} - \frac{q_i q_j {\rm erfc}(\alpha r_{ij})}{r_{ij}} + + \frac{q_i q_j \mathrm{erfc}(\alpha r_{ij})}{r_{ij}} + \frac{1}{2} \sum_{j \neq i} - \frac{q_i q_j {\rm erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c + \frac{q_i q_j \mathrm{erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c where :math:`\alpha` is the damping parameter, and *erf()* and *erfc()* are error-function and complementary error-function terms. This diff --git a/doc/src/compute_gaussian_grid_local.rst b/doc/src/compute_gaussian_grid_local.rst index 4ae99e7b555..37dc0954f78 100644 --- a/doc/src/compute_gaussian_grid_local.rst +++ b/doc/src/compute_gaussian_grid_local.rst @@ -30,6 +30,8 @@ Examples Description """"""""""" +.. versionadded:: 4Feb2025 + Define a computation that calculates a Gaussian representation of the ionic structure. This representation is used for the efficient evaluation of quantities related to the structure factor in a grid-based workflow, diff --git a/doc/src/compute_hexorder_atom.rst b/doc/src/compute_hexorder_atom.rst index 1fb8113a89d..ea937f2e00e 100644 --- a/doc/src/compute_hexorder_atom.rst +++ b/doc/src/compute_hexorder_atom.rst @@ -40,7 +40,7 @@ is a complex number (stored as two real numbers) defined as follows: .. math:: - q_n = \frac{1}{nnn}\sum_{j = 1}^{nnn} e^{n i \theta({\bf r}_{ij})} + q_n = \frac{1}{nnn}\sum_{j = 1}^{nnn} e^{n i \theta({\textbf{r}}_{ij})} where the sum is over the *nnn* nearest neighbors of the central atom. The angle :math:`\theta` diff --git a/doc/src/compute_msd.rst b/doc/src/compute_msd.rst index bc16a3de6fd..8f2726e8a3e 100644 --- a/doc/src/compute_msd.rst +++ b/doc/src/compute_msd.rst @@ -116,7 +116,9 @@ Compute *msd* cannot be used with a dynamic group. Related commands """""""""""""""" -:doc:`compute msd/nongauss `, :doc:`compute displace_atom `, :doc:`fix store/state `, :doc:`compute msd/chunk ` +:doc:`compute msd/nongauss `, +:doc:`compute displace_atom `, :doc:`fix store/state `, +:doc:`compute msd/chunk ` Default """"""" diff --git a/doc/src/compute_msd_chunk.rst b/doc/src/compute_msd_chunk.rst index db6e1e6fc2f..863be4db358 100644 --- a/doc/src/compute_msd_chunk.rst +++ b/doc/src/compute_msd_chunk.rst @@ -131,7 +131,7 @@ Restrictions Related commands """""""""""""""" -:doc:`compute msd ` +:doc:`compute msd `, :doc:`compute vacf/chunk ` Default """"""" diff --git a/doc/src/compute_orientorder_atom.rst b/doc/src/compute_orientorder_atom.rst index 01535aa8808..08153fe496f 100644 --- a/doc/src/compute_orientorder_atom.rst +++ b/doc/src/compute_orientorder_atom.rst @@ -49,7 +49,7 @@ For each atom, :math:`Q_\ell` is a real number defined as follows: .. math:: - \bar{Y}_{\ell m} = & \frac{1}{nnn}\sum_{j = 1}^{nnn} Y_{\ell m}\bigl( \theta( {\bf r}_{ij} ), \phi( {\bf r}_{ij} ) \bigr) \\ + \bar{Y}_{\ell m} = & \frac{1}{nnn}\sum_{j = 1}^{nnn} Y_{\ell m}\bigl( \theta( \mathbf{r}_{ij} ), \phi( \mathbf{r}_{ij} ) \bigr) \\ Q_\ell = & \sqrt{\frac{4 \pi}{2 \ell + 1} \sum_{m = -\ell }^{m = \ell } \bar{Y}_{\ell m} \bar{Y}^*_{\ell m}} The first equation defines the local order parameters as averages diff --git a/doc/src/compute_pair_local.rst b/doc/src/compute_pair_local.rst index 31209f63f49..6c5b0de6cbd 100644 --- a/doc/src/compute_pair_local.rst +++ b/doc/src/compute_pair_local.rst @@ -56,19 +56,33 @@ force cutoff distance for that interaction, as defined by the :doc:`pair_style ` and :doc:`pair_coeff ` commands. -The value *dist* is the distance between the pair of atoms. -The values *dx*, *dy*, and *dz* are the :math:`(x,y,z)` components of the -*distance* between the pair of atoms. This value is always the -distance from the atom of higher to the one with the lower atom ID. +.. versionchanged:: 12Jun2025 + + The sign of *dx*, *dy*, *dz* is no longer determined by the value of + their atom-IDs but by their order in the neighbor list to be + consistent with *fx*, *fy*, and *fz*. + +The value *dist* is the distance between the pair of atoms. The values +*dx*, *dy*, and *dz* are the :math:`(x,y,z)` components of the distance +vector :math:`\vec{x_i} - \vec{x_j}` between the pair of atoms. The +order of the atoms is determined by the neighbor list and the respective +atom-IDs can be output with :doc:`compute property/local +`. The value *eng* is the interaction energy for the pair of atoms. The value *force* is the force acting between the pair of atoms, which is positive for a repulsive force and negative for an attractive -force. The values *fx*, *fy*, and *fz* are the :math:`(x,y,z)` components of -*force* on atom I. For pair styles that apply non-central forces, -such as :doc:`granular pair styles `, these values only include -the :math:`(x,y,z)` components of the normal force component. +force. + +The values *fx*, *fy*, and *fz* are the :math:`(x,y,z)` components of +the force vector on the first atom *i* of a pair in the neighbor list +due to the second atom *j*. Mathematically, they are obtained by +multiplying the value of *force* from above with a unit vector created +from the *dx*, *dy*, and *dz* components of the distance vector also +described above. For pair styles that apply non-central forces, such as +:doc:`granular pair styles `, these values only include the +:math:`(x,y,z)` components of the normal force component. A pair style may define additional pairwise quantities which can be accessed as *p1* to *pN*, where :math:`N` is defined by the pair style. diff --git a/doc/src/compute_property_atom.rst b/doc/src/compute_property_atom.rst index 4484c3b6975..f370c31f005 100644 --- a/doc/src/compute_property_atom.rst +++ b/doc/src/compute_property_atom.rst @@ -34,6 +34,8 @@ Syntax i_name, d_name, i2_name[I], d2_name[I], vfrac, s0, espin, eradius, ervel, erforce, rho, drho, e, de, cv, buckling, + apip_lambda, apip_lambda_input, apip_e_fast, + apip_e_precise .. parsed-literal:: @@ -70,6 +72,13 @@ Syntax *i2_name[I]* = Ith column of custom integer array with name *d2_name[I]* = Ith column of custom floating-point array with name + .. parsed-literal:: + + APIP package per-atom properties: + *apip_lambda* = switching parameter + *apip_lambda_input* = input used to calculate the switching parameter + *apip_e_fast,apip_e_precise* = potential energies mixed by the adaptive-precision potential + .. parsed-literal:: PERI package per-atom properties: @@ -162,6 +171,22 @@ segment particles and define the end points of each line segment. *corner2z*, *corner3x*, *corner3y*, *corner3z*, are defined for triangular particles and define the corner points of each triangle. +The accessible quantities from the :doc:`APIP package ` are +explained in the doc pages of this package in detail. +In short: *apip_lambda* is the switching parameter :math:`\lambda\in[0,1]`, +that is calculated from *apip_lambda_input* and that mixes the energies +of a fast (*apip_e_fast*) and a precise (*apip_e_precise*) potential +into an adaptive-precision energy. + +.. note:: + + The energy according to the fast and the precise potential are only + computed for the subset of atoms, for which it is required, i.e., + for an atom :math:`i` with :math:`\lambda_i=1` one does not need + :math:`E_i^\text{precise}` and with :math:`\lambda_i=0` one does + not need :math:`E_i^\text{fast}`. + + In addition, the various per-atom quantities listed above for specific packages are only accessible by this command. diff --git a/doc/src/compute_reduce.rst b/doc/src/compute_reduce.rst index e5c99a478f3..d9aa7e18211 100644 --- a/doc/src/compute_reduce.rst +++ b/doc/src/compute_reduce.rst @@ -87,7 +87,7 @@ values in the vector. The *sumsq* option sums the square of the values in the vector into a global total. The *avesq* setting does the same as *sumsq*, then divides the sum of squares by the number of values. The last two options can be useful for calculating the -variance of some quantity (e.g., variance = sumsq :math:`-` ave\ +variance of some quantity (e.g., variance = *avesq* :math:`-` *ave*\ :math:`^2`). The *sumabs* option sums the absolute values in the vector into a global total. The *aveabs* setting does the same as *sumabs*, then divides the sum of absolute values by the number of diff --git a/doc/src/compute_rheo_property_atom.rst b/doc/src/compute_rheo_property_atom.rst index 8686a0dec23..fdf1ec8a1f6 100644 --- a/doc/src/compute_rheo_property_atom.rst +++ b/doc/src/compute_rheo_property_atom.rst @@ -88,7 +88,7 @@ The *phase* property indicates whether the particle is in a fluid state, a value of 0, or a solid state, a value of 1. The *surface* property indicates the surface designation produced by -the *interface/reconstruct* option of :doc:`fix rheo `. Bulk +the *surface/detection* option of :doc:`fix rheo `. Bulk particles have a value of 0, surface particles have a value of 1, and splash particles have a value of 2. The *surface/r* property is the distance from the surface, up to the kernel cutoff length. Surface particles diff --git a/doc/src/compute_slcsa_atom.rst b/doc/src/compute_slcsa_atom.rst index 7338b92d593..f7852cd4c73 100644 --- a/doc/src/compute_slcsa_atom.rst +++ b/doc/src/compute_slcsa_atom.rst @@ -19,7 +19,7 @@ Syntax * lr_decision_file = file name of file containing the scaling matrix for logistic regression classification * lr_bias_file = file name of file containing the bias vector for logistic regression classification * maha_file = file name of file containing for each crystal structure: the Mahalanobis distance threshold for sanity check purposes, the average reduced descriptor and the inverse of the corresponding covariance matrix -* c_ID[*] = compute ID of previously required *compute sna/atom* command +* c_ID[1] = compute ID and output data column of previously defined *compute sna/atom* command Examples """""""" @@ -27,7 +27,7 @@ Examples .. code-block:: LAMMPS compute b1 all sna/atom 9.0 0.99363 8 0.5 1.0 rmin0 0.0 nnn 24 wmode 1 delta 0.3 - compute b2 all slcsa/atom 8 4 mean_descriptors.dat lda_scalings.dat lr_decision.dat lr_bias.dat maha_thresholds.dat c_b1[*] + compute b2 all slcsa/atom 8 4 mean_descriptors.dat lda_scalings.dat lr_decision.dat lr_bias.dat maha_thresholds.dat c_b1[1] Description """"""""""" diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index 2572093499e..2f8c4c4f5d5 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -139,11 +139,11 @@ mapped on to a third polar angle :math:`\theta_0` defined by, .. math:: - \theta_0 = {\sf rfac0} \frac{r-r_{min0}}{R_{ii'}-r_{min0}} \pi + \theta_0 = \mathsf{rfac0} \frac{r-r_{min0}}{R_{ii'}-r_{min0}} \pi In this way, all possible neighbor positions are mapped on to a subset -of the 3-sphere. Points south of the latitude :math:`\theta_0` = -*rfac0* :math:`\pi` are excluded. +of the 3-sphere. Points south of the latitude +:math:`\theta_0 = \mathsf{rfac0} \pi` are excluded. The natural basis for functions on the 3-sphere is formed by the representatives of *SU(2)*, the matrices :math:`U^j_{m,m'}(\theta, \phi, @@ -204,7 +204,7 @@ components summed separately for each LAMMPS atom type: .. math:: - -\sum_{i' \in I} \frac{\partial {B^{i'}_{j_1,j_2,j} }}{\partial {\bf r}_i} + -\sum_{i' \in I} \frac{\partial {B^{i'}_{j_1,j_2,j} }}{\partial \mathbf{r}_i} The sum is over all atoms *i'* of atom type *I*\ . For each atom *i*, this compute evaluates the above expression for each direction, each @@ -216,7 +216,7 @@ derivatives: .. math:: - -{\bf r}_i \otimes \sum_{i' \in I} \frac{\partial {B^{i'}_{j_1,j_2,j}}}{\partial {\bf r}_i} + -\mathbf{r}_i \otimes \sum_{i' \in I} \frac{\partial {B^{i'}_{j_1,j_2,j}}}{\partial \mathbf{r}_i} Again, the sum is over all atoms *i'* of atom type *I*\ . For each atom *i*, this compute evaluates the above expression for each of the six diff --git a/doc/src/compute_stress_atom.rst b/doc/src/compute_stress_atom.rst index e047423640c..6c4e0b690c7 100644 --- a/doc/src/compute_stress_atom.rst +++ b/doc/src/compute_stress_atom.rst @@ -65,7 +65,7 @@ In case of compute *stress/atom*, the virial contribution is: W_{ab} & = \frac{1}{2} \sum_{n = 1}^{N_p} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b}) + \frac{1}{2} \sum_{n = 1}^{N_b} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b}) \\ & + \frac{1}{3} \sum_{n = 1}^{N_a} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b} + r_{3_a} F_{3_b}) + \frac{1}{4} \sum_{n = 1}^{N_d} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b} + r_{3_a} F_{3_b} + r_{4_a} F_{4_b}) \\ - & + \frac{1}{4} \sum_{n = 1}^{N_i} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b} + r_{3_a} F_{3_b} + r_{4_a} F_{4_b}) + {\rm Kspace}(r_{i_a},F_{i_b}) + \sum_{n = 1}^{N_f} r_{i_a} F_{i_b} + & + \frac{1}{4} \sum_{n = 1}^{N_i} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b} + r_{3_a} F_{3_b} + r_{4_a} F_{4_b}) + \mathrm{Kspace}(r_{i_a},F_{i_b}) + \sum_{n = 1}^{N_f} r_{i_a} F_{i_b} The first term is a pairwise energy contribution where :math:`n` loops over the :math:`N_p` neighbors of atom :math:`I`, :math:`\mathbf{r}_1` @@ -97,7 +97,7 @@ In case of compute *centroid/stress/atom*, the virial contribution is: .. math:: W_{ab} & = \sum_{n = 1}^{N_p} r_{I0_a} F_{I_b} + \sum_{n = 1}^{N_b} r_{I0_a} F_{I_b} + \sum_{n = 1}^{N_a} r_{I0_a} F_{I_b} + \sum_{n = 1}^{N_d} r_{I0_a} F_{I_b} + \sum_{n = 1}^{N_i} r_{I0_a} F_{I_b} \\ - & + {\rm Kspace}(r_{i_a},F_{i_b}) + \sum_{n = 1}^{N_f} r_{i_a} F_{i_b} + & + \mathrm{Kspace}(r_{i_a},F_{i_b}) + \sum_{n = 1}^{N_f} r_{i_a} F_{i_b} As with compute *stress/atom*, the first, second, third, fourth and fifth terms are pairwise, bond, angle, dihedral and improper diff --git a/doc/src/compute_vacf.rst b/doc/src/compute_vacf.rst index 704e597e184..72f675360c0 100644 --- a/doc/src/compute_vacf.rst +++ b/doc/src/compute_vacf.rst @@ -76,7 +76,7 @@ Restrictions Related commands """""""""""""""" -:doc:`compute msd ` +:doc:`compute msd `, :doc:`compute vacf/chunk ` Default """"""" diff --git a/doc/src/compute_vacf_chunk.rst b/doc/src/compute_vacf_chunk.rst new file mode 100644 index 00000000000..6ae676edaf0 --- /dev/null +++ b/doc/src/compute_vacf_chunk.rst @@ -0,0 +1,124 @@ +.. index:: compute vacf/chunk + +compute vacf/chunk command +========================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + compute ID group-ID vacf/chunk chunkID + +* ID, group-ID are documented in :doc:`compute ` command +* vacf/chunk = style name of this compute command +* chunkID = ID of :doc:`compute chunk/atom ` command + +Examples +"""""""" + +.. code-block:: LAMMPS + + compute 1 all vacf/chunk molchunk + +Description +""""""""""" + +.. versionadded:: 2Apr2025 + +Define a computation that calculates the velocity auto-correlation +function (VACF) for multiple chunks of atoms. + +In LAMMPS, chunks are collections of atoms defined by a :doc:`compute +chunk/atom ` command, which assigns each atom to a +single chunk (or no chunk). The ID for this command is specified as +chunkID. For example, a single chunk could be the atoms in a molecule +or atoms in a spatial bin. See the :doc:`compute chunk/atom +` and :doc:`Howto chunk ` doc pages for +details of how chunks can be defined and examples of how they can be +used to measure properties of a system. + +Four quantities are calculated by this compute for each chunk. The +first 3 quantities are the product of the initial center of mass +velocity (VCM) for each chunk in *x*, *y*, and *z* direction with the +current center of mass velocity in the same direction. The fourth +component is the total VACF, i.e. the sum of the three components. + +Note that only atoms in the specified group contribute to the +calculation. The :doc:`compute chunk/atom ` command +defines its own group; atoms will have a chunk ID = 0 if they are not in +that group, signifying they are not assigned to a chunk, and will thus +also not contribute to this calculation. You can specify the "all" +group for this command if you simply want to include atoms with non-zero +chunk IDs. + +The integral of the VACF versus time is proportional to the diffusion +coefficient of the diffusing chunks. + +.. note:: + + The number of chunks *Nchunk* calculated by the + :doc:`compute chunk/atom ` command must remain constant + each time this compute is invoked, so that the dot product for each chunk + from its original position can be computed consistently. If *Nchunk* + does not remain constant, an error will be generated. If needed, you + can enforce a constant *Nchunk* by using the *nchunk once* or *ids once* + options when specifying the :doc:`compute chunk/atom ` + command. + +.. note:: + + This compute stores the original center-of-mass velocities of each + chunk. When a VACF is calculated on a later timestep, it is assumed + that the same atoms are assigned to the same chunk ID. However + LAMMPS has no simple way to ensure this is the case, though you can + use the *ids once* option when specifying the :doc:`compute + chunk/atom ` command. Note that if this is not + the case, the VACF calculation does not have a sensible meaning. + +.. note:: + + If you want the quantities calculated by this compute to be + continuous when running from a :doc:`restart file `, then + you should use the same ID for this compute, as in the original run. + This is so that the fix this compute creates to store per-chunk + quantities will also have the same ID, and thus be initialized + correctly with chunk reference positions from the restart file. + +The simplest way to output the results of the compute vacf/chunk +calculation to a file is to use the :doc:`fix ave/time ` +command, for example: + +.. code-block:: LAMMPS + + compute cc1 all chunk/atom molecule + compute myChunk all vacf/chunk cc1 + fix 1 all ave/time 100 1 100 c_myChunk[*] file tmp.out mode vector + +Output info +""""""""""" + +This compute calculates a global array where the number of rows = the +number of chunks *Nchunk* as calculated by the specified :doc:`compute +chunk/atom ` command. The number of columns = 4 for +the *x*, *y*, *z*, component and the total VACF. These values can be +accessed by any command that uses global array values from a compute as +input. See the :doc:`Howto output ` page for an overview +of LAMMPS output options. + +The array values are "intensive". The array values will be in +distance\ :math:`^2` divided by time\ :math:`^2` :doc:`units `. + +Restrictions +"""""""""""" + none + +Related commands +"""""""""""""""" + +:doc:`compute vacf `, :doc:`compute msd/chunk ` + +Default +""""""" + +none diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 2addd89fcb1..a29d8352a37 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -28,7 +28,7 @@ Syntax region-ID = create atoms within this region, use NULL for entire simulation box * zero or more keyword/value pairs may be appended -* keyword = *mol* or *basis* or *ratio* or *subset* or *remap* or *var* or *set* or *radscale* or *meshmode* or *rotate* or *overlap* or *maxtry* or *units* +* keyword = *mol* or *basis* or *ratio* or *subset* or *group* or *remap* or *var* or *set* or *radscale* or *meshmode* or *rotate* or *overlap* or *maxtry* or *units* .. parsed-literal:: @@ -44,6 +44,7 @@ Syntax *subset* values = Nsubset seed Nsubset = # of lattice sites to populate randomly seed = random # seed (positive integer) + *group* value = group name *remap* value = *yes* or *no* *var* value = name = variable name to evaluate for test of atom creation *set* values = dim name @@ -83,7 +84,7 @@ Examples create_atoms 3 region regsphere basis 2 3 create_atoms 3 region regsphere basis 2 3 ratio 0.5 74637 - create_atoms 3 single 0 0 5 + create_atoms 3 single 0 0 5 group newatom create_atoms 1 box var v set x xpos set y ypos create_atoms 2 random 50 12345 NULL overlap 2.0 maxtry 50 create_atoms 1 mesh open_box.stl meshmode qrand 0.1 units box @@ -395,6 +396,14 @@ correct number of particles are inserted, in a perfectly random fashion. Which lattice sites are selected will change with the number of processors used. +.. versionadded:: 12Jun2025 + +The *group* keyword adds the newly created atoms to the named +:doc:`group `. If the group does not yet exist it will be +created. There can be only one such group, thus if the *group* keyword +is used multiple times, only the last one will be used. All created +atoms are always added to the group "all". + The *remap* keyword only applies to the *single* style. If it is set to *yes*, then if the specified position is outside the simulation box, it will mapped back into the box, assuming the relevant @@ -407,24 +416,23 @@ atom, based on its coordinates. They apply to all styles except *single*. The *name* specified for the *var* keyword is the name of an :doc:`equal-style variable ` that should evaluate to a zero or non-zero value based on one or two or three variables that -will store the *x*, *y*, or *z* coordinates of an atom (one variable per -coordinate). If used, these other variables must be -:doc:`internal-style variables ` defined in the input -script; their initial numeric value can be anything. They must be -internal-style variables, because this command resets their values -directly. The *set* keyword is used to identify the names of these -other variables, one variable for the *x*-coordinate of a created atom, -one for *y*, and one for *z*. +will store the *x*, *y*, or *z* coordinates of an atom (one variable +per coordinate). If used, these other variables must be specified by +the *set* keyword. They are internal-style variable, because this +command resets their values directly. The internal-style variables do +not need to be defined in the input script (though they can be); if +one (or more) is not defined, then the *set* option creates an +:doc:`internal-style variable ` with the specified name. .. figure:: img/sinusoid.jpg :figwidth: 50% :align: right :target: _images/sinusoid.jpg -When an atom is created, its :math:`(x,y,z)` coordinates become the values for -any *set* variable that is defined. The *var* variable is then -evaluated. If the returned value is 0.0, the atom is not created. If -it is non-zero, the atom is created. +When an atom is about to be created, its :math:`(x,y,z)` coordinates +become the values for any *set* variable that is defined. The *var* +variable is then evaluated. If the returned value is 0.0, the atom is +not created. If it is non-zero, the atom is created. As an example, these commands can be used in a 2d simulation, to create a sinusoidal surface. Note that the surface is "rough" due to @@ -447,8 +455,6 @@ converts lattice spacings to distance. region box block 0 $x 0 $y -0.5 0.5 create_box 1 box - variable xx internal 0.0 - variable yy internal 0.0 variable v equal "(0.2*v_y*ylat * cos(v_xx/xlat * 2.0*PI*4.0/v_x) + 0.5*v_y*ylat - v_yy) > 0.0" create_atoms 1 box var v set x xx set y yy write_dump all atom sinusoid.lammpstrj diff --git a/doc/src/dihedral_multi_harmonic.rst b/doc/src/dihedral_multi_harmonic.rst index 176d3815dca..3656ad814ac 100644 --- a/doc/src/dihedral_multi_harmonic.rst +++ b/doc/src/dihedral_multi_harmonic.rst @@ -1,10 +1,11 @@ .. index:: dihedral_style multi/harmonic +.. index:: dihedral_style multi/harmonic/kk .. index:: dihedral_style multi/harmonic/omp dihedral_style multi/harmonic command ===================================== -Accelerator Variants: *multi/harmonic/omp* +Accelerator Variants: *multi/harmonic/kk*, *multi/harmonic/omp* Syntax """""" diff --git a/doc/src/dump.rst b/doc/src/dump.rst index a8175fa6129..62f99090732 100644 --- a/doc/src/dump.rst +++ b/doc/src/dump.rst @@ -3,6 +3,7 @@ .. index:: dump cfg .. index:: dump custom .. index:: dump dcd +.. index:: dump extxyz .. index:: dump grid .. index:: dump grid/vtk .. index:: dump local @@ -59,7 +60,7 @@ Syntax * ID = user-assigned name for the dump * group-ID = ID of the group of atoms to be dumped -* style = *atom* or *atom/adios* or *atom/gz* or *atom/zstd* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/uef* or *custom* or *custom/gz* or *custom/zstd* or *custom/adios* or *dcd* or *grid* or *grid/vtk* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *yaml* +* style = *atom* or *atom/adios* or *atom/gz* or *atom/zstd* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/uef* or *custom* or *custom/gz* or *custom/zstd* or *custom/adios* or *dcd* or *extxyz* or *grid* or *grid/vtk* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *yaml* * N = dump on timesteps which are multiples of N * file = name of file to write dump info to * attribute1,attribute2,... = list of attributes for a particular style @@ -77,6 +78,7 @@ Syntax *custom*, *custom/gz*, *custom/zstd* attributes = see below *custom/adios* attributes = same as *custom* attributes, discussed on :doc:`dump custom/adios ` page *dcd* attributes = none + *extxyz* attributes = none *h5md* attributes = discussed on :doc:`dump h5md ` page *grid* attributes = see below *grid/vtk* attributes = see below @@ -242,28 +244,29 @@ all the processors or multiple smaller files. frames consistently to the same atom. This can lead to incorrect visualizations or results. LAMMPS will print a warning in such cases. -For the *atom*, *custom*, *cfg*, *grid*, and *local* styles, sorting -is off by default. For the *dcd*, *grid/vtk*, *xtc*, *xyz*, and +For the *atom*, *custom*, *cfg*, *grid*, and *local* styles, sorting is +off by default. For the *dcd*, *extxyz*, *grid/vtk*, *xtc*, *xyz*, and *molfile* styles, sorting by atom ID or grid ID is on by default. See the :doc:`dump_modify ` page for details. The *style* keyword determines what kind of data is written to the dump file(s) and in what format. -Note that *atom*, *custom*, *dcd*, *xtc*, *xyz*, and *yaml* style dump -files can be read directly by `VMD `_, -a popular tool for visualizing and analyzing trajectories from atomic -and molecular systems. For reading *netcdf* style dump files, the -netcdf plugin needs to be recompiled from source using a NetCDF version -compatible with the one used by LAMMPS. The bundled plugin binary -uses a very old version of NetCDF that is not compatible with LAMMPS. +Note that *atom*, *custom*, *dcd*, *extxyz*, *xtc*, *xyz*, and *yaml* +style dump files can be read directly by `VMD +`_, a popular tool for visualizing +and analyzing trajectories from atomic and molecular systems. For +reading *netcdf* style dump files, the netcdf plugin needs to be +recompiled from source using a NetCDF version compatible with the one +used by LAMMPS. The bundled plugin binary uses a very old version of +NetCDF that is not compatible with LAMMPS. Likewise the `OVITO visualization package `_, -popular for materials modeling, can read the *atom*, *custom*, +popular for materials modeling, can read the *atom*, *custom*, *extxyz*, *local*, *xtc*, *cfg*, *netcdf*, and *xyz* style atom dump files -directly. With version 3.8 and above, OVITO can also read and -visualize *grid* style dump files with grid cell data, including -iso-surface images of the grid cell values. +directly. With version 3.8 and above, OVITO can also read and visualize +*grid* style dump files with grid cell data, including iso-surface +images of the grid cell values. Note that settings made via the :doc:`dump_modify ` command can also alter the format of individual values and content of @@ -475,6 +478,24 @@ label). This option will help many visualization programs to guess bonds and colors. You can use the :doc:`dump_modify types labels ` option to replace numeric atom types with :doc:`type labels `. +.. versionadded:: 2Apr2025 + +The *extxyz* style writes XYZ files compatible with the Extended XYZ (or +ExtXYZ) format as defined as defined in `the libAtoms specification +`_. Specifically, the following +information will be dumped: + +* timestep +* time, which can be disabled with :doc:`dump_modify time no ` +* simulation box lattice and pbc conditions +* atomic forces, which can be disabled with :doc:`dump_modify forces no ` +* atomic velocities, which can be disabled with :doc:`dump_modify vel no ` +* atomic masses, if enabled with :doc:`dump_modify mass yes ` + +Dump style *extxyz* requires either that a :doc:`type label map for atoms types +` is defined or :doc:`dump_modify element ` is used to +set up an atom type number to atom name mapping. + .. versionadded:: 22Dec2022 The *grid/vtk* style writes VTK files for grid data on a regular @@ -607,8 +628,8 @@ with the processor ID from :math:`0` to :math:`P-1`. For example, tmp.dump.% becomes tmp.dump.0, tmp.dump.1, ... tmp.dump.:math:`P-1`, etc. This creates smaller files and can be a fast mode of output on parallel machines that support parallel I/O for output. This option is -**not** available for the *dcd*, *xtc*, *xyz*, *grid/vtk*, and *yaml* -styles. +**not** available for the *dcd*, *extxyz*, *xtc*, *xyz*, *grid/vtk*, and +*yaml* styles. By default, :math:`P` is the the number of processors, meaning one file per processor, but :math:`P` can be set to a smaller value via the *nfile* or @@ -1017,9 +1038,9 @@ the COMPRESS package. They are only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. -The *xtc*, *dcd*, and *yaml* styles are part of the EXTRA-DUMP package. -They are only enabled if LAMMPS was built with that package. See the -:doc:`Build package ` page for more info. +The *dcd*, *extxyz*, *xtc*, and *yaml* styles are part of the EXTRA-DUMP +package. They are only enabled if LAMMPS was built with that package. +See the :doc:`Build package ` page for more info. Related commands """""""""""""""" diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst index 1f2b1c8e0e7..4786ea3c8ff 100644 --- a/doc/src/dump_modify.rst +++ b/doc/src/dump_modify.rst @@ -92,6 +92,15 @@ Syntax see the :doc:`dump image ` doc page for details +* these keywords apply only to the extxyz dump style +* keyword = *forces* or *mass* or *vel* + + .. parsed-literal:: + + *forces* arg = *yes* or *no* + *mass* arg = *yes* or *no* + *vel* arg = *yes* or *no* + * these keywords apply only to the */gz* and */zstd* dump styles * keyword = *compression_level* @@ -972,9 +981,11 @@ The option defaults are * fileper = # of processors * first = no * flush = yes +* forces = yes * format = %d and %g for each integer or floating point value * image = no * label = ENTRIES +* mass = no * maxfiles = -1 * nfile = 1 * pad = 0 @@ -990,6 +1001,7 @@ The option defaults are * types = numeric * units = no * unwrap = no +* vel = yes * compression_level = 9 (gz variants) * compression_level = 0 (zstd variants) diff --git a/doc/src/fitpod_command.rst b/doc/src/fitpod_command.rst index de52e0545bc..e1f2c47c609 100644 --- a/doc/src/fitpod_command.rst +++ b/doc/src/fitpod_command.rst @@ -263,10 +263,10 @@ then the globally defined weights from the ``fitting_weight_energy`` and POD Potential """"""""""""" -We consider a multi-element system of *N* atoms with :math:`N_{\rm e}` +We consider a multi-element system of *N* atoms with :math:`N_\mathrm{e}` unique elements. We denote by :math:`\boldsymbol r_n` and :math:`Z_n` position vector and type of an atom *n* in the system, -respectively. Note that we have :math:`Z_n \in \{1, \ldots, N_{\rm e} +respectively. Note that we have :math:`Z_n \in \{1, \ldots, N_\mathrm{e} \}`, :math:`\boldsymbol R = (\boldsymbol r_1, \boldsymbol r_2, \ldots, \boldsymbol r_N) \in \mathbb{R}^{3N}`, and :math:`\boldsymbol Z = (Z_1, Z_2, \ldots, Z_N) \in \mathbb{N}^{N}`. The total energy of the diff --git a/doc/src/fix.rst b/doc/src/fix.rst index 49fbb72726c..26a3453e586 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -201,6 +201,7 @@ accelerated styles exist. * :doc:`append/atoms ` - append atoms to a running simulation * :doc:`atc ` - initiates a coupled MD/FE simulation * :doc:`atom/swap ` - Monte Carlo atom type swapping +* :doc:`atom_weight/apip ` - compute atomic load of an :doc:`APIP potential ` for load balancing * :doc:`ave/atom ` - compute per-atom time-averaged quantities * :doc:`ave/chunk ` - compute per-chunk time-averaged quantities * :doc:`ave/correlate ` - compute/output time correlations @@ -208,6 +209,7 @@ accelerated styles exist. * :doc:`ave/grid ` - compute per-grid time-averaged quantities * :doc:`ave/histo ` - compute/output time-averaged histograms * :doc:`ave/histo/weight ` - weighted version of fix ave/histo +* :doc:`ave/moments ` - compute moments of scalar quantities * :doc:`ave/time ` - compute/output global time-averaged quantities * :doc:`aveforce ` - add an averaged force to each atom * :doc:`balance ` - perform dynamic load-balancing @@ -256,6 +258,7 @@ accelerated styles exist. * :doc:`flow/gauss ` - Gaussian dynamics for constant mass flux * :doc:`freeze ` - freeze atoms in a granular simulation * :doc:`gcmc ` - grand canonical insertions/deletions +* :doc:`gjf ` - statistically correct Langevin temperature control using the GJ methods * :doc:`gld ` - generalized Langevin dynamics integrator * :doc:`gle ` - generalized Langevin equation thermostat * :doc:`gravity ` - add gravity to atoms in a granular simulation @@ -268,6 +271,7 @@ accelerated styles exist. * :doc:`imd ` - implements the "Interactive MD" (IMD) protocol * :doc:`indent ` - impose force due to an indenter * :doc:`ipi ` - enable LAMMPS to run as a client for i-PI path-integral simulations +* :doc:`lambda/apip ` - compute switching parameter, that controls the precision of an :doc:`APIP potential ` * :doc:`langevin ` - Langevin temperature control * :doc:`langevin/drude ` - Langevin temperature control of Drude oscillators * :doc:`langevin/eff ` - Langevin temperature control for the electron force field model @@ -276,6 +280,7 @@ accelerated styles exist. * :doc:`lb/momentum ` - :doc:`fix momentum ` replacement for use with a lattice-Boltzmann fluid * :doc:`lb/viscous ` - :doc:`fix viscous ` replacement for use with a lattice-Boltzmann fluid * :doc:`lineforce ` - constrain atoms to move in a line +* :doc:`lambda_thermostat/apip ` - apply energy conserving correction for an :doc:`APIP potential ` * :doc:`manifoldforce ` - restrain atoms to a manifold during minimization * :doc:`mdi/qm ` - LAMMPS operates as a client for a quantum code via the MolSSI Driver Interface (MDI) * :doc:`mdi/qmmm ` - LAMMPS operates as client for QM/MM simulation with a quantum code via the MolSSI Driver Interface (MDI) @@ -341,6 +346,8 @@ accelerated styles exist. * :doc:`phonon ` - calculate dynamical matrix from MD simulations * :doc:`pimd/langevin ` - Feynman path-integral molecular dynamics with stochastic thermostat * :doc:`pimd/nvt ` - Feynman path-integral molecular dynamics with Nose-Hoover thermostat +* :doc:`pimd/langevin/bosonic ` - Bosonic Feynman path-integral molecular dynamics for with stochastic thermostat +* :doc:`pimd/nvt/bosonic ` - Bosonic Feynman path-integral molecular dynamics with Nose-Hoover thermostat * :doc:`planeforce ` - constrain atoms to move in a plane * :doc:`plumed ` - wrapper on PLUMED free energy library * :doc:`poems ` - constrain clusters of atoms to move as coupled rigid bodies @@ -363,6 +370,7 @@ accelerated styles exist. * :doc:`qeq/fire ` - charge equilibration via FIRE minimizer * :doc:`qeq/point ` - charge equilibration via point method * :doc:`qeq/reaxff ` - charge equilibration for ReaxFF potential +* :doc:`qeq/rel/reaxff ` - charge equilibration for ReaxFF potential with alternate efield implementation * :doc:`qeq/shielded ` - charge equilibration via shielded method * :doc:`qeq/slater ` - charge equilibration via Slater method * :doc:`qmmm ` - functionality to enable a quantum mechanics/molecular mechanics coupling @@ -392,6 +400,7 @@ accelerated styles exist. * :doc:`rigid/small ` - constrain many small clusters of atoms to move as a rigid body with NVE integration * :doc:`rx ` - solve reaction kinetic ODEs for a defined reaction set * :doc:`saed/vtk ` - time-average the intensities from :doc:`compute saed ` +* :doc:`set ` - reset an atom property via an atom-style variable every N steps * :doc:`setforce ` - set the force on each atom * :doc:`setforce/spin ` - set magnetic precession vectors on each atom * :doc:`sgcmc ` - fix for hybrid semi-grand canonical MD/MC simulations diff --git a/doc/src/fix_acks2_reaxff.rst b/doc/src/fix_acks2_reaxff.rst index 79a9cf8ea60..c198ae8a088 100644 --- a/doc/src/fix_acks2_reaxff.rst +++ b/doc/src/fix_acks2_reaxff.rst @@ -123,8 +123,10 @@ components in non-periodic directions. Related commands """""""""""""""" -:doc:`pair_style reaxff `, :doc:`fix qeq/reaxff `, -:doc:`fix qtpi/reaxff ` +:doc:`pair_style reaxff `, +:doc:`fix qeq/reaxff `, +:doc:`fix qtpie/reaxff `, +:doc:`fix qeq/rel/reaxff ` Default """"""" diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index 93bd8da0414..b7d7d22642a 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -14,7 +14,7 @@ Syntax * adapt = style name of this fix command * N = adapt simulation settings every this many timesteps * one or more attribute/arg pairs may be appended -* attribute = *pair* or *bond* or *angle* or *kspace* or *atom* +* attribute = *pair* or *bond* or *angle* or *dihedral* or *improper* or *kspace* or *atom* .. parsed-literal:: @@ -33,6 +33,16 @@ Syntax aparam = parameter to adapt over time I = type angle to set parameter for (integer or type label) v_name = variable with name that calculates value of aparam + *dihedral* args = dstyle dparam I v_name + dstyle = dihedral style name (e.g., quadratic) + dparam = parameter to adapt over time + I = type dihedral to set parameter for (integer or type label) + v_name = variable with name that calculates value of iparam + *improper* args = istyle iparam I v_name + istyle = improper style name (e.g., cvff) + iparam = parameter to adapt over time + I = type improper to set parameter for (integer or type label) + v_name = variable with name that calculates value of iparam *kspace* arg = v_name v_name = variable with name that calculates scale factor on :math:`k`-space terms *atom* args = atomparam v_name @@ -178,10 +188,14 @@ formulas for the meaning of these parameters: +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`lennard/mdf ` | A,B | type pairs | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`lj96/cut ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`lj/class2 ` | epsilon,sigma | type pairs | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`lj/class2/coul/cut, lj/class2/coul/long ` | epsilon,sigma,coulombic_cutoff | type pairs | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`lj/cubic ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`lj/cut ` | epsilon,sigma | type pairs | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm ` | epsilon,sigma,coulombic_cutoff | type pairs | @@ -196,8 +210,12 @@ formulas for the meaning of these parameters: +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`lj/expand ` | epsilon,sigma,delta | type pairs | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`lj/lj/gromacs ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`lj/mdf ` | epsilon,sigma | type pairs | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`lj/pirani ` | alpha, beta, gamma, rm, epsilon | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`lj/sf/dipole/sf ` | epsilon,sigma,scale | type pairs | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`lubricate ` | mu | global | @@ -216,6 +234,8 @@ formulas for the meaning of these parameters: +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`pace, pace/extrapolation ` | scale | type pairs | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`pedone ` | c0,d0,r0,alpha | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`quip ` | scale | type global | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`snap ` | scale | type pairs | @@ -236,6 +256,8 @@ formulas for the meaning of these parameters: +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`wf/cut ` | epsilon,sigma,nu,mu | type pairs | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`yukawa ` | alpha | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ .. note:: @@ -418,6 +440,98 @@ this fix uses to reset theta0 needs to generate values in radians. ---------- +.. versionadded:: 12Jun2025 + +The *dihedral* keyword uses the specified variable to change the value of +a dihedral coefficient over time, very similar to how the *angle* keyword +operates. The only difference is that now a dihedral coefficient for a +given dihedral type is adapted. + +A wild-card asterisk can be used in place of or in conjunction with the +dihedral type argument to set the coefficients for multiple dihedral types. +This takes the form "\*" or "\*n" or "m\*" or "m\*n". If :math:`N` is +the number of dihedral types, then an asterisk with no numeric values means +all types from 1 to :math:`N`. A leading asterisk means all types from +1 to n (inclusive). A trailing asterisk means all types from m to +:math:`N` (inclusive). A middle asterisk means all types from m to n +(inclusive). + +If :doc:`dihedral_style hybrid ` is used, *dstyle* should be a +sub-style name. The dihedral styles that currently work with fix adapt are: + ++------------------------------------------------------------------------+-------------------------+----------------+ +| :doc:`charmm ` | k,n,d | type dihedrals | ++------------------------------------------------------------------------+-------------------------+----------------+ +| :doc:`charmmfsw ` | k,n,d | type dihedrals | ++------------------------------------------------------------------------+-------------------------+----------------+ +| :doc:`class2 ` | k1,k2,k3,phi1,phi2,phi3 | type dihedrals | ++------------------------------------------------------------------------+-------------------------+----------------+ +| :doc:`cosine/squared/restricted ` | k,phi0 | type dihedrals | ++------------------------------------------------------------------------+-------------------------+----------------+ +| :doc:`helix ` | a,b,c | type dihedrals | ++------------------------------------------------------------------------+-------------------------+----------------+ +| :doc:`multi/harmonic ` | a1,a2,a3,a4,a5 | type dihedrals | ++------------------------------------------------------------------------+-------------------------+----------------+ +| :doc:`opls ` | k1,k2,k3,k4 | type dihedrals | ++------------------------------------------------------------------------+-------------------------+----------------+ +| :doc:`quadratic ` | k,phi0 | type dihedrals | ++------------------------------------------------------------------------+-------------------------+----------------+ + +Note that internally, phi0 is stored in radians, so the variable +this fix use to reset phi0 needs to generate values in radians. + +---------- + +.. versionadded:: 2Apr2025 + +The *improper* keyword uses the specified variable to change the value of +an improper coefficient over time, very similar to how the *angle* keyword +operates. The only difference is that now an improper coefficient for a +given improper type is adapted. + +A wild-card asterisk can be used in place of or in conjunction with the +improper type argument to set the coefficients for multiple improper types. +This takes the form "\*" or "\*n" or "m\*" or "m\*n". If :math:`N` is +the number of improper types, then an asterisk with no numeric values means +all types from 1 to :math:`N`. A leading asterisk means all types from +1 to n (inclusive). A trailing asterisk means all types from m to +:math:`N` (inclusive). A middle asterisk means all types from m to n +(inclusive). + +If :doc:`improper_style hybrid ` is used, *istyle* should be a +sub-style name. The improper styles that currently work with fix adapt are: + ++---------------------------------------------------------+----------------+----------------+ +| :doc:`amoeba ` | k | type impropers | ++---------------------------------------------------------+----------------+----------------+ +| :doc:`class2 ` | k,chi0 | type impropers | ++---------------------------------------------------------+----------------+----------------+ +| :doc:`cossq ` | k,chi0 | type impropers | ++---------------------------------------------------------+----------------+----------------+ +| :doc:`cvff ` | k,d,n | type impropers | ++---------------------------------------------------------+----------------+----------------+ +| :doc:`distance ` | k2,k4 | type impropers | ++---------------------------------------------------------+----------------+----------------+ +| :doc:`distharm ` | k,d0 | type impropers | ++---------------------------------------------------------+----------------+----------------+ +| :doc:`fourier ` | k,C0,C1,C2 | type impropers | ++---------------------------------------------------------+----------------+----------------+ +| :doc:`harmonic ` | k,chi0 | type impropers | ++---------------------------------------------------------+----------------+----------------+ +| :doc:`inversion/harmonic ` | k,w0 | type impropers | ++---------------------------------------------------------+----------------+----------------+ +| :doc:`ring ` | k,theta0 | type impropers | ++---------------------------------------------------------+----------------+----------------+ +| :doc:`umbrella ` | k,w0 | type impropers | ++---------------------------------------------------------+----------------+----------------+ +| :doc:`sqdistharm ` | k | type impropers | ++---------------------------------------------------------+----------------+----------------+ + +Note that internally, chi0 and theta0 are stored in radians, so the variable +this fix use to reset chi0 or theta0 needs to generate values in radians. + +---------- + The *kspace* keyword used the specified variable as a scale factor on the energy, forces, virial calculated by whatever :math:`k`-space solver is defined by the :doc:`kspace_style ` command. If the diff --git a/doc/src/fix_atom_weight_apip.rst b/doc/src/fix_atom_weight_apip.rst new file mode 100644 index 00000000000..23aeb3d9aec --- /dev/null +++ b/doc/src/fix_atom_weight_apip.rst @@ -0,0 +1,143 @@ +.. index:: fix atom_weight/apip + +fix atom_weight/apip command +============================ + +Syntax +"""""" + +.. code-block:: LAMMPS + + fix ID group-ID atom_weight/apip nevery fast_potential precise_potential lambda_input lambda_zone group_lambda_input [no_rescale] + +* ID, group-ID are documented in :doc:`fix ` command +* atom_weight/apip = style name of this fix command +* nevery = perform load calculation every this many steps +* fast_potential = *eam* or *ace* for time measurements of the corresponding pair_style or float for constant time +* precise_potential = *ace* for a time measurement of the pair_style pace/apip or float for constant time +* lambda_input = *lambda/input* for a time measurement of pair_style lambda/input/apip or float for constant time +* lambda_zone = *lambda/zone* for a time measurement of pair_style lambda/zone/apip or float for constant time +* group_lambda_input = group-ID of the group for which lambda_input is computed +* no_rescale = do not rescale the work per processor to the measured total force-computation time + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 2 all atom_weight/apip 50 eam ace lambda/input lambda/zone all + fix 2 all atom_weight/apip 50 1e-05 0.0004 4e-06 4e-06 all + fix 2 all atom_weight/apip 50 ace ace 4e-06 4e-06 all no_rescale + +Description +""""""""""" + +This command approximates the load every atom causes when an +adaptive-precision interatomic potential (APIP) according to +:ref:`(Immel) ` is used. +This approximated load can be saved as atomic variable and +used as input for the dynamic load balancing via the +:doc:`fix balance ` command. + +An adaptive-precision potential like :doc:`eam/apip ` +and :doc:`pace/apip ` is calculated only +for a subset of atoms. +The switching parameter that determines per atom, which potential energy is +used, can be also calculated by +:doc:`pair_style lambda/input/apip `. +A spatial switching zone, that ensures a smooth transition between two +different interatomic potentials, can be calculated by +:doc:`pair_style lambda/zone/apip `. +Thus, there are up to four force-subroutines, that are computed only for a +subset of atoms and combined via the pair_style :doc:`hybrid/overlay `. +For all four force-subroutines, the average work per atom is be measured +per processor by the corresponding pair_style. +This fix extracts these measurements of the pair styles every *nevery* +steps. The average compute times are used to calculates a per-atom vector with +the approximated atomic weight, whereas the average compute time of the four +subroutines contributes only to the load of atoms, for which the corresponding +subroutine was calculated. +If not disabled via *no_rescale*, the so calculated load is +rescaled per processor so that the total atomic compute time matches the +also measured total compute time of the whole pair_style. +This atomic weight is intended to be used +as input for :doc:`fix balance `: + +.. code-block:: LAMMPS + + variable nevery equal 10 + fix weight_atom all atom_weight/apip ${nevery} eam ace lambda/input lambda/zone all + variable myweight atom f_weight_atom + fix balance all balance ${nevery} 1.1 rcb weight var myweight + +Furthermore, this fix provides the over the processors averaged compute time of the +four pair_styles, which are used to approximate the atomic weight, as vector. + +---------- + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +No information about this fix is written to +:doc:`binary restart files `. None of the +:doc:`fix_modify ` options are relevant to this fix. + +This fix produces a per-atom vector that contains the atomic +weight of each atom. +The per-atom vector can only be accessed on timesteps that are multiples +of *nevery*. + +Furthermore, this fix computes a global vector of length 4 with +statistical information about the four different (possibly) +measured compute times per force subroutine. The four +values in the vector are as follows: + + #. average compute time for one atom using the fast pair_style + #. average compute time for one atom using the precise pair_style + #. average compute time of lambda/input/apip for one atom + #. average compute time of lambda/zone/apip for one atom + +The compute times are computed as average of all processors that +measured at least one computation of the corresponding style. +The vector values calculated by this fix are "intensive" and +updated whenever the per-atom vector is computed, i.e., in +timesteps that are multiples of *nevery*. + +The vector and the per-atom vector can be accessed by various +:doc:`output commands `. + + +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. + +---------- + +Restrictions +"""""""""""" + +This fix is part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix balance `, +:doc:`fix lambda/apip `, +:doc:`fix lambda_thermostat/apip `, +:doc:`pair_style lambda/zone/apip `, +:doc:`pair_style lambda/input/apip `, +:doc:`pair_style eam/apip `, +:doc:`pair_style pace/apip `, + +Default +""""""" + +*no_rescale* is not used by default. + +---------- + +.. _Immel2025_2: + +**(Immel)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst index 76c7ec4cfc1..704019d46ae 100644 --- a/doc/src/fix_ave_chunk.rst +++ b/doc/src/fix_ave_chunk.rst @@ -459,8 +459,8 @@ output. This option can only be used with the *ave running* setting. The *format* keyword sets the numeric format of each value when it is printed to a file via the *file* keyword. Note that all values are -floating point quantities. The default format is %g. You can specify -a higher precision if desired (e.g., %20.16g). +floating point quantities. The default format is " %g". You can specify +a higher precision if desired (e.g., " %20.16g"). The *title1* and *title2* and *title3* keywords allow specification of the strings that will be printed as the first three lines of the output diff --git a/doc/src/fix_ave_correlate.rst b/doc/src/fix_ave_correlate.rst index 659e15105c7..91f5c701aa4 100644 --- a/doc/src/fix_ave_correlate.rst +++ b/doc/src/fix_ave_correlate.rst @@ -32,13 +32,14 @@ Syntax .. parsed-literal:: - *type* arg = *auto* or *upper* or *lower* or *auto/upper* or *auto/lower* or *full* + *type* arg = *auto* or *upper* or *lower* or *auto/upper* or *auto/lower* or *full* or *first* auto = correlate each value with itself upper = correlate each value with each succeeding value lower = correlate each value with each preceding value auto/upper = auto + upper auto/lower = auto + lower full = correlate each value with every other value, including itself = auto + upper + lower + first = correlate each value with the first value *ave* args = *one* or *running* one = zero the correlation accumulation every Nfreq steps running = accumulate correlations continuously @@ -257,6 +258,9 @@ time. * If *type* is set to *full* then each input value is correlated with itself and every other value (i.e., :math:`C_{ij} = V_i V_j` for :math:`\{i,j\} = \{1,N\}`, so :math:`N_\text{pair} = N^2`). +* If *type* is set to *first* then each input value is correlated with + the first input value (i.e., :math:`C_{ij} = V_1 V_j` for + :math:`\{j\} = \{1,N\}`, so :math:`N_\text{pair} = N`). The *ave* keyword determines what happens to the accumulation of correlation samples every :math:`N_\text{freq}` timesteps. If the *ave* setting is *one*, @@ -369,6 +373,8 @@ above. * For *type* = *full*, the :math:`N_\text{pair} = N^2` columns are ordered: :math:`C_{11}, C_{12}, \dotsc, C_{1N}, C_{21}, C_{22}, \dotsc, C_{2N}, C_{31}, \dotsc, C_{3N}, \dotsc, C_{N1}, \dotsc, C_{N,N-1}, C_{NN}` +* For *type* = *first*, the :math:`N_\text{pair} = N` columns are ordered: + :math:`C_{11}, C_{12}, \dotsc, C_{1N}` The array values calculated by this fix are treated as extensive. If you need to divide them by the number of atoms, you must do this in a diff --git a/doc/src/fix_ave_correlate_long.rst b/doc/src/fix_ave_correlate_long.rst index 003bdf897db..97b68fe14f4 100644 --- a/doc/src/fix_ave_correlate_long.rst +++ b/doc/src/fix_ave_correlate_long.rst @@ -31,13 +31,14 @@ Syntax .. parsed-literal:: - *type* arg = *auto* or *upper* or *lower* or *auto/upper* or *auto/lower* or *full* + *type* arg = *auto* or *upper* or *lower* or *auto/upper* or *auto/lower* or *full* or *first* auto = correlate each value with itself upper = correlate each value with each succeeding value lower = correlate each value with each preceding value auto/upper = auto + upper auto/lower = auto + lower full = correlate each value with every other value, including itself = auto + upper + lower + first = correlate each value with the first value *start* args = Nstart Nstart = start accumulating correlations on this time step *file* arg = filename @@ -81,10 +82,9 @@ specified values may represent calculations performed by computes and fixes which store their own "group" definitions. Each listed value can be the result of a compute or fix or the -evaluation of an equal-style or vector-style variable. For -vector-style variables, the specified indices can include a wildcard -character. See the :doc:`fix ave/correlate ` page -for details. +evaluation of an equal-style or vector-style variable. The specified +indices can include a wildcard string. See the +:doc:`fix ave/correlate ` page for details on that. The *Nevery* and *Nfreq* arguments specify on what time steps the input values will be used to calculate correlation data and the frequency diff --git a/doc/src/fix_ave_moments.rst b/doc/src/fix_ave_moments.rst new file mode 100644 index 00000000000..252e9d89101 --- /dev/null +++ b/doc/src/fix_ave_moments.rst @@ -0,0 +1,296 @@ +.. index:: fix ave/moments + +fix ave/moments command +======================= + +Syntax +"""""" + +.. code-block:: LAMMPS + + fix ID group-ID ave/moments Nevery Nrepeat Nfreq value1 value2 ... moment1 moment2 ... keyword args ... + +* ID, group-ID are documented in :doc:`fix ` command +* ave/moments = style name of this fix command +* Nevery = use input values every this many time steps +* Nrepeat = # of times to use input values for calculating averages +* Nfreq = calculate averages every this many time steps +* one or more input variables can be listed +* value = v_name + + .. parsed-literal:: + + c_ID = global scalar calculated by a compute with ID + c_ID[I] = Ith component of global vector calculated by a compute with ID, I can include wildcard (see below) + f_ID = global scalar calculated by a fix with ID + f_ID[I] = Ith component of global vector calculated by a fix with ID, I can include wildcard (see below) + v_name = value calculated by an equal-style variable with name + v_name[I] = value calculated by a vector-style variable with name, I can include wildcard (see below) + +* one or more moments to compute can be listed +* moment = *mean* or *stddev* or *variance* or *skew* or *kurtosis*, see exact definitions below. +* zero or more keyword/arg pairs may be appended +* keyword = *start* or *history* + + .. parsed-literal:: + + *start* args = Nstart + Nstart = invoke first after this time step + *history* args = Nrecent + Nrecent = keep a history of up to Nrecent outputs + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 1 all ave/moments 1 1000 100 v_volume mean stddev + fix 1 all ave/moments 1 200 1000 v_volume variance kurtosis history 10 + +Description +""""""""""" + +.. versionadded:: 12Jun2025 + +Using one or more values as input, calculate the moments of the underlying +(population) distributions based on samples collected every few time +steps over a time step window. The definitions of the moments calculated +are given below. + +The group specified with this command is ignored. However, note that +specified values may represent calculations performed by computes and +fixes which store their own "group" definitions. + +Each listed value can be the result of a :doc:`compute ` or +:doc:`fix ` or the evaluation of an equal-style or vector-style +:doc:`variable `. In each case, the compute, fix, or variable +must produce a global quantity, not a per-atom or local quantity. +If you wish to spatial- or time-average or histogram per-atom +quantities from a compute, fix, or variable, then see the :doc:`fix +ave/chunk `, :doc:`fix ave/atom `, or +:doc:`fix ave/histo ` commands. If you wish to sum a +per-atom quantity into a single global quantity, see the :doc:`compute +reduce ` command. + +Many :doc:`computes ` and :doc:`fixes ` produce global +quantities. See their doc pages for details. :doc:`Variables ` +of style *equal* and *vector* are the only ones that can be used with +this fix. Variables of style *atom* cannot be used, since they produce +per-atom values. + +The input values must all be scalars or vectors with a bracketed term +appended, indicating the :math:`I^\text{th}` value of the vector is +used. + +The result of this fix can be accessed as a vector, containing the +interleaved moments of each input in order. If M moments are requested, +then the moments of input 1 will be the first M values in the vector +output by this fix. The moments of input 2 will the next M values, etc. +If there are N values, the vector length will be N*M. + +---------- + +For input values from a compute or fix or variable, the bracketed index +I can be specified using a wildcard asterisk with the index to +effectively specify multiple values. This takes the form "\*" or "\*n" +or "m\*" or "m\*n". If :math:`N` is the size of the vector, then an +asterisk with no numeric values means all indices from 1 to :math:`N`. +A leading asterisk means all indices from 1 to n (inclusive). A +trailing asterisk means all indices from n to :math:`N` (inclusive). A +middle asterisk means all indices from m to n (inclusive). + +Using a wildcard is the same as if the individual elements of the vector +or cells of the array had been listed one by one. For examples, see the +description of this capability in :doc:`fix ave/time `. + +---------- + +The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and +:math:`N_\text{freq}` arguments specify on what time steps the input +values will be used in order to contribute to the average. The final +statistics are generated on time steps that are a multiple of +:math:`N_\text{freq}`\ . The average is over a window of up to +:math:`N_\text{repeat}` quantities, computed in the preceding portion of +the simulation once every :math:`N_\text{every}` time steps. + +.. note:: + + Contrary to most fix ave/* commands, it is not required that Nevery * + Nrepeat <= Nfreq. This is to allow the user to choose the time + window and number of samples contributing to the output at each + Nfreq interval. + +For example, if :math:`N_\text{freq}=100` and :math:`N_\text{repeat}=5` +(and :math:`N_\text{every}=1`), then on step 100 values from time steps +96, 97, 98, 99, and 100 will be used. The fix does not compute its +inputs on steps that are not required. If :math:`N_\text{freq}=5`, +:math:`N_\text{repeat}=8` and :math:`N_\text{every}=1`, then values +will first be calculated on step 5 from steps 1-5, on step 10 from 3-10, +on step 15 from 8-15 and so on, forming a rolling average over +timesteps that span a time window larger than Nfreq. + +---------- + +If a value begins with "c\_", a compute ID must follow which has been +previously defined in the input script. If no bracketed term is +appended, the global scalar calculated by the compute is used. If a +bracketed term is appended, the Ith element of the global vector +calculated by the compute is used. See the discussion above for how I +can be specified with a wildcard asterisk to effectively specify +multiple values. + +If a value begins with "f\_", a fix ID must follow which has been +previously defined in the input script. If no bracketed term is +appended, the global scalar calculated by the fix is used. If a +bracketed term is appended, the Ith element of the global vector +calculated by the fix is used. See the discussion above for how I can +be specified with a wildcard asterisk to effectively specify multiple +values. + +Note that some fixes only produce their values on certain time steps, +which must be compatible with *Nevery*, else an error will result. +Users can also write code for their own fix styles and :doc:`add them to +LAMMPS `. + +If a value begins with "v\_", a variable name must follow which has been +previously defined in the input script. Only equal-style or vector-style +variables can be used, which both produce global values. Vector-style +variables require a bracketed term to specify the Ith element of the +vector calculated by the variable. + +Note that variables of style *equal* and *vector* define a formula which +can reference individual atom properties or thermodynamic keywords, or +they can invoke other computes, fixes, or variables when they are +evaluated, so this is a very general means of specifying quantities to +time average. + +---------- + +The moments are output in the order requested in the arguments following +the last input. Any number and order of moments can be specified, +although it does not make much sense to specify the same moment multiple +times. All moments are computed using a correction of the sample estimators +used to obtain unbiased cumulants :math:`k_{1..4}` (see :ref:`(Cramer) +`). The correction for variance is the standard Bessel +correction. For other moments, see :ref:`(Joanes)`. + +For *mean*, the arithmetic mean :math:`\bar{x} = \frac{1}{n} +\sum_{i=1}^{n} x_i` is calculated. + +For *variance*, the Bessel-corrected sample variance :math:`var = k_2 = +\frac{1}{n - 1} \sum_{i=1}^{n} (x_i - \bar{x})^2` is calculated. + +For *stddev*, the Bessel-corrected sample standard deviation +:math:`stddev = \sqrt{k_2}` is calculated. + +For *skew*, the adjusted Fisher--Pearson standardized moment :math:`G_1 += \frac{k_3}{k_2^{3/2}} = \frac{k_3}{stddev^3}` is calculated. + +For *kurtosis*, the adjusted Fisher--Pearson standardized moment +:math:`G_2 = \frac{k_4}{k_2^2}` is calculated. + +---------- + +Fix invocation and output can be modified by optional keywords. + +The *start* keyword specifies that the first computation should be no +earlier than the step number given (but will still occur on a multiple +of *Nfreq*). The default is step 0. Often input values can be 0.0 at +time 0, so setting *start* to a larger value can avoid including a 0.0 +in a longer series. + +The *history* keyword stores the Nrecent most recent outputs on Nfreq +timesteps, so they can be accessed as global outputs of the fix. Nrecent +must be >= 1. The default is 1, meaning only the most recent output is +accessible. For example, if history 10 is specified and Nfreq = 1000, +then on timestep 20000, the Nfreq outputs from steps 20000, 19000, ... +11000 are available for access. See below for details on how to access +the history values. + +For example, this will store the outputs of the previous 10 Nfreq +time steps, i.e. a window of 10000 time steps: + +.. code-block:: LAMMPS + + fix 1 all ave/moments 1 200 1000 v_volume mean history 10 + +The previous results can be accessed as values in a global array output +by this fix. Each column of the array is the vector output of the N-th +preceding Nfreq timestep. For example, assuming a single moment is +calculated, the most recent result corresponding to the third input +value would be accessed as "f_name[3][1]", "f_name[3][4]" is the 4th +most recent and so on. The current vector output is always the first +column of the array, corresponding to the most recent result. + +To illustrate the utility of keeping output history, consider using +this fix in conjunction with :doc:`fix halt ` to stop a run +automatically if a quantity is converged to within some desired tolerance: + +.. code-block:: LAMMPS + + variable target equal etot + fix aveg all ave/moments 1 200 1000 v_target mean stddev history 10 + variable stopcond equal "abs(f_aveg[1]-f_aveg[1][10])`. + +This fix produces a global vector and global array which can be accessed +by various :doc:`output commands `. The values can be +accessed on any time step, but may not be current. + +A global vector is produced with the # of elements = number of moments * +number of inputs. The moments are output in the order given in the fix +definition. An array is produced having # of rows = length of vector +output (with an ordering which matches the vector) and # of columns = +value of *history*. There is always at least one column. + +Each element of the global vector or array can be either "intensive" or +"extensive", depending on whether the values contributing to the element +are "intensive" or "extensive". If a compute or fix provides the value +being time averaged, then the compute or fix determines whether the value +is intensive or extensive; see the page for that compute or fix for +further info. Values produced by a variable are treated as intensive. + +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. + +Restrictions +"""""""""""" + +This compute is part of the EXTRA-FIX package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix ave/time `, + +Default +""""""" + +The option defaults are history = 1, start = 0. + +---------- + +.. _Cramer1: + +**(Cramer)** Cramer, Mathematical Methods of Statistics, Princeton University Press (1946). + +.. _Joanes1: + +**(Joanes)** Joanes, Gill, The Statistician, 47, 183--189 (1998). diff --git a/doc/src/fix_ave_time.rst b/doc/src/fix_ave_time.rst index 00771a1422d..661ea2d4666 100644 --- a/doc/src/fix_ave_time.rst +++ b/doc/src/fix_ave_time.rst @@ -304,8 +304,8 @@ output. This option can only be used with the *ave running* setting. The *format* keyword sets the numeric format of each value when it is printed to a file via the *file* keyword. Note that all values are -floating point quantities. The default format is %g. You can specify -a higher precision if desired (e.g., %20.16g). +floating point quantities. The default format is " %g". You can specify +a higher precision if desired (e.g., " %20.16g"). The *title1* and *title2* and *title3* keywords allow specification of the strings that will be printed as the first 2 or 3 lines of the diff --git a/doc/src/fix_bond_react.rst b/doc/src/fix_bond_react.rst index 08c2f5fb9dd..542407d7ffd 100644 --- a/doc/src/fix_bond_react.rst +++ b/doc/src/fix_bond_react.rst @@ -28,9 +28,10 @@ Syntax *no* = no reaction site stabilization (default) group_prefix = user-assigned prefix for the dynamic group of atoms not currently involved in a reaction xmax = value that is used by an internally-created :doc:`nve/limit ` integrator - *reset_mol_ids* values = *yes* or *no* + *reset_mol_ids* values = *yes* or *no* or *molmap* *yes* = update molecule IDs based on new global topology (default) *no* = do not update molecule IDs + *molmap* = customize how molecule IDs are updated * react = mandatory argument indicating new reaction specification * react-ID = user-assigned name for the reaction @@ -188,12 +189,30 @@ due to the internal dynamic grouping performed by fix bond/react. If the group-ID is an existing static group, react-group-IDs should also be specified as this static group or a subset. -The *reset_mol_ids* keyword invokes the :doc:`reset_atoms mol -` command after a reaction occurs, to ensure that -molecule IDs are consistent with the new bond topology. The group-ID -used for :doc:`reset_atoms mol ` is the group-ID for this -fix. Resetting molecule IDs is necessarily a global operation, so it -can be slow for very large systems. +.. versionadded:: 2Apr2025 + + New *molmap* option + +If the *reset_mol_ids* keyword is set to *yes* (default), the +:doc:`reset_atoms mol ` command is invoked after a reaction +occurs, to ensure that molecule IDs are consistent with the new bond +topology. The group-ID used for :doc:`reset_atoms mol ` is +the group-ID for this fix. Resetting molecule IDs is necessarily a +global operation, so it can be slow for very large systems. If the +*reset_mol_ids* keyword is set to *no*, molecule IDs are not updated. +If the *reset_mol_ids* keyword is set to *molmap*, molecule IDs are +updated consistently with the molecule IDs listed in the *Molecules* +section of the pre- and post-reaction templates. If a post-reaction +atom has the same molecule ID as one or more pre-reaction atoms in the +templates, then the post-reaction simulation atom will be assigned the +same simulation molecule ID that those corresponding pre-reaction +simulation atoms had before the reaction. The *molmap* option is only +guaranteed to work correctly if all the pre-reaction atoms that have +equivalent template molecule IDs also have equivalent molecule IDs in +the simulation. No check is performed to test for this consistency. +For post-reaction atoms that have a template molecule ID that does not +exist in pre-reaction template, they are assigned a new molecule ID that +does not currently exist in the simulation. The following comments pertain to each *react* argument (in other words, they can be customized for each reaction, or reaction step): @@ -420,9 +439,10 @@ within a distance :math:`R` of any created atom, including the effect of periodic boundary conditions if applicable. :math:`R` is defined by the *overlap* sub-keyword. Note that the default value for :math:`R` is 0.0, which will allow atoms to strongly overlap if you are inserting where other -atoms are present. The velocity of each created atom is initialized in -a random direction with a magnitude calculated from the instantaneous -temperature of the reaction site. +atoms are present. The molecule ID of a created atom is zero, unless the +*reset_mol_ids molmap* option is used. The velocity of each created atom is +initialized in a random direction with a magnitude calculated from the +instantaneous temperature of the reaction site. .. note:: diff --git a/doc/src/fix_controller.rst b/doc/src/fix_controller.rst index fc8186ef29f..4e0414ca923 100644 --- a/doc/src/fix_controller.rst +++ b/doc/src/fix_controller.rst @@ -98,52 +98,53 @@ the following dynamic equation: \frac{dc}{dt} = -\alpha (K_p e + K_i \int_0^t e \, dt + K_d \frac{de}{dt} ) -where *c* is the continuous time analog of the control variable, -*e* =\ *pvar*\ -\ *setpoint* is the error in the process variable, and -:math:`\alpha`, :math:`K_p`, :math:`K_i` , and :math:`K_d` are constants -set by the corresponding -keywords described above. The discretized version of this equation is: +where *c* is the continuous time analog of the control variable, *e* +=\ *pvar*\ -\ *setpoint* is the error in the process variable, and +:math:`\alpha`, :math:`K_p`, :math:`K_i` , and :math:`K_d` are +constants set by the corresponding keywords described above. The +discretized version of this equation is: .. math:: c_n = c_{n-1} -\alpha \left( K_p \tau e_n + K_i \tau^2 \sum_{i=1}^n e_i + K_d (e_n - e_{n-1}) \right) -where :math:`\tau = \mathtt{Nevery} \cdot \mathtt{timestep}` is the time -interval between updates, -and the subscripted variables indicate the values of *c* and *e* at -successive updates. +where :math:`\tau = \mathtt{Nevery} \cdot \mathtt{timestep}` is the +time interval between updates, and the subscripted variables indicate +the values of *c* and *e* at successive updates. From the first equation, it is clear that if the three gain values :math:`K_p`, :math:`K_i`, :math:`K_d` are dimensionless constants, -then :math:`\alpha` must have -units of [unit *cvar*\ ]/[unit *pvar*\ ]/[unit time] e.g. [ eV/K/ps -]. The advantage of this unit scheme is that the value of the -constants should be invariant under a change of either the MD timestep -size or the value of *Nevery*\ . Similarly, if the LAMMPS :doc:`unit style ` is changed, it should only be necessary to change -the value of :math:`\alpha` to reflect this, while leaving :math:`K_p`, -:math:`K_i`, and :math:`K_d` unaltered. +then :math:`\alpha` must have units of [unit *cvar*\ ]/[unit *pvar*\ +]/[unit time] e.g. [ eV/K/ps ]. The advantage of this unit scheme is +that the value of the constants should be invariant under a change of +either the MD timestep size or the value of *Nevery*\ . Similarly, if +the LAMMPS :doc:`unit style ` is changed, it should only be +necessary to change the value of :math:`\alpha` to reflect this, while +leaving :math:`K_p`, :math:`K_i`, and :math:`K_d` unaltered. When choosing the values of the four constants, it is best to first pick a value and sign for :math:`\alpha` that is consistent with the -magnitudes and signs of *pvar* and *cvar*\ . The magnitude of :math:`K_p` -should then be tested over a large positive range keeping :math:`K_i = K_d =0`. -A good value for :math:`K_p` will produce a fast response in *pvar*, -without overshooting the *setpoint*\ . For many applications, proportional -feedback is sufficient, and so :math:`K_i = K_d =0` can be used. In cases -where there is a substantial lag time in the response of *pvar* to a change -in *cvar*, this can be counteracted by increasing :math:`K_d`. In situations +magnitudes and signs of *pvar* and *cvar*\ . The magnitude of +:math:`K_p` should then be tested over a large positive range keeping +:math:`K_i = K_d =0`. A good value for :math:`K_p` will produce a +fast response in *pvar*, without overshooting the *setpoint*\ . For +many applications, proportional feedback is sufficient, and so +:math:`K_i = K_d =0` can be used. In cases where there is a +substantial lag time in the response of *pvar* to a change in *cvar*, +this can be counteracted by increasing :math:`K_d`. In situations where *pvar* plateaus without reaching *setpoint*, this can be -counteracted by increasing :math:`K_i`. In the language of Charles Dickens, -:math:`K_p` represents the error of the present, :math:`K_i` the error of -the past, and :math:`K_d` the error yet to come. +counteracted by increasing :math:`K_i`. In the language of Charles +Dickens, :math:`K_p` represents the error of the present, :math:`K_i` +the error of the past, and :math:`K_d` the error yet to come. Because this fix updates *cvar*, but does not initialize its value, -the initial value :math:`c_0` is that assigned by the user in the input script via -the :doc:`internal-style variable ` command. This value is -used (by every other LAMMPS command that uses the variable) until this -fix performs its first update of *cvar* after *Nevery* timesteps. On -the first update, the value of the derivative term is set to zero, -because the value of :math:`e_{n-1}` is not yet defined. +the initial value :math:`c_0` is that assigned by the user in the +input script via the :doc:`internal-style variable ` +command. This value is used (by every other LAMMPS command that uses +the variable) until this fix performs its first update of *cvar* after +*Nevery* timesteps. On the first update, the value of the derivative +term is set to zero, because the value of :math:`e_{n-1}` is not yet +defined. ---------- @@ -154,21 +155,23 @@ must produce a global quantity, not a per-atom or local quantity. If *pvar* begins with "c\_", a compute ID must follow which has been previously defined in the input script and which generates a global -scalar or vector. See the individual :doc:`compute ` doc page -for details. If no bracketed integer is appended, the scalar +scalar or vector. See the individual :doc:`compute ` doc +page for details. If no bracketed integer is appended, the scalar calculated by the compute is used. If a bracketed integer is appended, the Ith value of the vector calculated by the compute is -used. Users can also write code for their own compute styles and :doc:`add them to LAMMPS `. +used. Users can also write code for their own compute styles and +:doc:`add them to LAMMPS `. If *pvar* begins with "f\_", a fix ID must follow which has been previously defined in the input script and which generates a global scalar or vector. See the individual :doc:`fix ` page for details. Note that some fixes only produce their values on certain timesteps, which must be compatible with when fix controller -references the values, or else an error results. If no bracketed integer -is appended, the scalar calculated by the fix is used. If a bracketed -integer is appended, the Ith value of the vector calculated by the fix -is used. Users can also write code for their own fix style and :doc:`add them to LAMMPS `. +references the values, or else an error results. If no bracketed +integer is appended, the scalar calculated by the fix is used. If a +bracketed integer is appended, the Ith value of the vector calculated +by the fix is used. Users can also write code for their own fix style +and :doc:`add them to LAMMPS `. If *pvar* begins with "v\_", a variable name must follow which has been previously defined in the input script. Only equal-style variables @@ -182,19 +185,21 @@ variable. The target value *setpoint* for the process variable must be a numeric value, in whatever units *pvar* is defined for. -The control variable *cvar* must be the name of an :doc:`internal-style variable ` previously defined in the input script. Note -that it is not specified with a "v\_" prefix, just the name of the -variable. It must be an internal-style variable, because this fix -updates its value directly. Note that other commands can use an -equal-style versus internal-style variable interchangeably. +The control variable *cvar* must be the name of an +:doc:`internal-style variable ` previously defined in the +input script. Note that it is not specified with a "v\_" prefix, just +the name of the variable. It must be an internal-style variable, +because this fix updates its value directly. Note that other commands +can use an equal-style versus internal-style variable interchangeably. ---------- Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -Currently, no information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options -are relevant to this fix. +Currently, no information about this fix is written to :doc:`binary +restart files `. None of the :doc:`fix_modify ` +options are relevant to this fix. This fix produces a global vector with 3 values which can be accessed by various :doc:`output commands `. The values can be @@ -211,7 +216,8 @@ variable is in. The vector values calculated by this fix are "extensive". No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. Restrictions """""""""""" diff --git a/doc/src/fix_deposit.rst b/doc/src/fix_deposit.rst index 8f88717a002..09cf328fec1 100644 --- a/doc/src/fix_deposit.rst +++ b/doc/src/fix_deposit.rst @@ -225,22 +225,25 @@ rotated configuration of the molecule. .. versionadded:: 21Nov2023 -The *var* and *set* keywords can be used together to provide a criterion -for accepting or rejecting the addition of an individual atom, based on its -coordinates. The *name* specified for the *var* keyword is the name of an -:doc:`equal-style variable ` that should evaluate to a zero or -non-zero value based on one or two or three variables that will store the -*x*, *y*, or *z* coordinates of an atom (one variable per coordinate). If -used, these other variables must be :doc:`internal-style variables -` defined in the input script; their initial numeric value can be -anything. They must be internal-style variables, because this command -resets their values directly. The *set* keyword is used to identify the -names of these other variables, one variable for the *x*-coordinate of a -created atom, one for *y*, and one for *z*. When an atom is created, its -:math:`(x,y,z)` coordinates become the values for any *set* variable that -is defined. The *var* variable is then evaluated. If the returned value -is 0.0, the atom is not created. If it is non-zero, the atom is created. -For an example of how to use these keywords, see the +The *var* and *set* keywords can be used together to provide a +criterion for accepting or rejecting the addition of an individual +atom, based on its coordinates. The *name* specified for the *var* +keyword is the name of an :doc:`equal-style variable ` that +should evaluate to a zero or non-zero value based on one or two or +three variables that will store the *x*, *y*, or *z* coordinates of an +atom (one variable per coordinate). If used, these other variables +must be :doc:`internal-style variables ` specified by the +*set* keyword. They must be internal-style variables, because this +command resets their values directly. The internal-style variables do +not need to be defined in the input script (though they can be); if +one (or more) is not defined, then the *set* option creates an +:doc:`internal-style variable ` with the specified name. + +When an atom is about to be created, its :math:`(x,y,z)` coordinates +become the values for any *set* variable that is defined. The *var* +variable is then evaluated. If the returned value is 0.0, the atom is +not created. If it is non-zero, the atom is created. For an example +of how to use the set/var keywords in a similar context, see the :doc:`create_atoms ` command. The *rate* option moves the insertion volume in the z direction (3d) @@ -304,12 +307,13 @@ units of distance or velocity. Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -This fix writes the state of the deposition to :doc:`binary restart files `. This includes information about how many -particles have been deposited, the random number generator seed, the -next timestep for deposition, etc. See the -:doc:`read_restart ` command for info on how to re-specify -a fix in an input script that reads a restart file, so that the -operation of the fix continues in an uninterrupted fashion. +This fix writes the state of the deposition to :doc:`binary restart +files `. This includes information about how many particles +have been deposited, the random number generator seed, the next +timestep for deposition, etc. See the :doc:`read_restart +` command for info on how to re-specify a fix in an +input script that reads a restart file, so that the operation of the +fix continues in an uninterrupted fashion. .. note:: diff --git a/doc/src/fix_efield_lepton.rst b/doc/src/fix_efield_lepton.rst index 5deec4a15e0..84fdd2f83f5 100644 --- a/doc/src/fix_efield_lepton.rst +++ b/doc/src/fix_efield_lepton.rst @@ -40,7 +40,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 4Feb2025 Add an electric potential :math:`V` that applies to a group of charged atoms a force :math:`\vec{F} = q \vec{E}`, and to dipoles a force :math:`\vec{F} = (\vec{p} \cdot \nabla) \vec{E}` and torque :math:`\vec{T} = \vec{p} \times \vec{E}`, diff --git a/doc/src/fix_eos_table_rx.rst b/doc/src/fix_eos_table_rx.rst index 104fa79c20b..df95b736dfb 100644 --- a/doc/src/fix_eos_table_rx.rst +++ b/doc/src/fix_eos_table_rx.rst @@ -49,7 +49,7 @@ computed according to the following relation: where *m* is the number of species, :math:`c_{i,j}` is the concentration of species *j* in particle *i*, :math:`u_j` is the -internal energy of species j, :math:`\Delta H_{f,j} is the heat of +internal energy of species j, :math:`\Delta H_{f,j}` is the heat of formation of species *j*, N is the number of molecules represented by the coarse-grained particle, :math:`k_B` is the Boltzmann constant, and :math:`T` is the temperature of the system. Additionally, it is diff --git a/doc/src/fix_gjf.rst b/doc/src/fix_gjf.rst new file mode 100644 index 00000000000..f4ca07519db --- /dev/null +++ b/doc/src/fix_gjf.rst @@ -0,0 +1,208 @@ +.. index:: fix gjf + +fix gjf command +======================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + fix ID group-ID gjf Tstart Tstop damp seed keyword values ... + +* ID, group-ID are documented in :doc:`fix ` command +* gjf = style name of this fix command +* Tstart,Tstop = desired temperature at start/end of run (temperature units) +* Tstart can be a variable (see below) +* damp = damping parameter (time units) +* seed = random number seed to use for white noise (positive integer) +* zero or more keyword/value pairs may be appended +* keyword = *vel* or *method* + + .. parsed-literal:: + + *vel* value = *vfull* or *vhalf* + *vfull* = use on-site velocity + *vhalf* = use half-step velocity + *method* value = *1-8* + *1-8* = choose one of the many GJ formulations + *7* = requires input of additional scalar between 0 and 1 + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 3 boundary gjf 10.0 10.0 1.0 699483 + fix 1 all gjf 10.0 100.0 100.0 48279 vel vfull method 4 + fix 2 all gjf 10.0 10.0 1.0 26488 method 7 0.95 + +Description +""""""""""" +.. versionadded:: 12Jun2025 + +Apply a Langevin thermostat as described in :ref:`(Gronbech-Jensen-2020) ` +to a group of atoms which models an interaction with a background +implicit solvent. As described in the papers cited below, the GJ methods +provide exact diffusion, drift, and Boltzmann sampling for linear systems for +any time step within the stability limit. The purpose of this set of methods +is therefore to significantly improve statistical accuracy at longer time steps +compared to other thermostats. + +The current implementation provides the user with the option to output +the velocity in one of two forms: *vfull* or *vhalf*. The option *vhalf* +outputs the 2GJ half-step velocity given in :ref:`Gronbech Jensen/Gronbech-Jensen +`; for linear systems, this velocity is shown to not +have any statistical errors for any stable time step. The option *vfull* +outputs the on-site velocity given in :ref:`Gronbech-Jensen/Farago +`; this velocity is shown to be systematically lower +than the target temperature by a small amount, which grows +quadratically with the timestep. An overview of statistically correct Boltzmann +and Maxwell-Boltzmann sampling of true on-site and true half-step velocities is +given in :ref:`Gronbech-Jensen-2020 `. + +This fix allows the use of several GJ methods as listed in :ref:`Gronbech-Jensen-2020 `. +The GJ-VII method is described in :ref:`Finkelstein ` and GJ-VIII +is described in :ref:`Gronbech-Jensen-2024 `. +The implementation follows the splitting form provided in Eqs. (24) and (25) +in :ref:`Gronbech-Jensen-2024 `, including the application +of Gaussian noise values, per the description in +:ref:`Gronbech-Jensen-2023 `. + + +.. note:: + + Unlike the :doc:`fix langevin ` command which performs force + modifications only, this fix performs thermostatting and time integration. + Thus you no longer need a separate time integration fix, like :doc:`fix nve `. + +See the :doc:`Howto thermostat ` page for +a discussion of different ways to compute temperature and perform +thermostatting. + +The desired temperature at each timestep is a ramped value during the +run from *Tstart* to *Tstop*\ . + +*Tstart* can be specified as an equal-style or atom-style +:doc:`variable `. In this case, the *Tstop* setting is +ignored. If the value is a variable, it should be specified as +v_name, where name is the variable name. In this case, the variable +will be evaluated each timestep, and its value used to determine the +target temperature. + +Equal-style variables can specify formulas with various mathematical +functions, and include :doc:`thermo_style ` command +keywords for the simulation box parameters and timestep and elapsed +time. Thus it is easy to specify a time-dependent temperature. + +Atom-style variables can specify the same formulas as equal-style +variables but can also include per-atom values, such as atom +coordinates. Thus it is easy to specify a spatially-dependent +temperature with optional time-dependence as well. + +Like other fixes that perform thermostatting, this fix can be used +with :doc:`compute commands ` that remove a "bias" from the +atom velocities. E.g. to apply the thermostat only to atoms within a +spatial :doc:`region `, or to remove the center-of-mass +velocity from a group of atoms, or to remove the x-component of +velocity from the calculation. + +This is not done by default, but only if the :doc:`fix_modify +` command is used to assign a temperature compute to this +fix that includes such a bias term. See the doc pages for individual +:doc:`compute temp commands ` to determine which ones include +a bias. + +The *damp* parameter is specified in time units and determines how +rapidly the temperature is relaxed. For example, a value of 100.0 means +to relax the temperature in a timespan of (roughly) 100 time units +(:math:`\tau` or fs or ps - see the :doc:`units ` command). The +damp factor can be thought of as inversely related to the viscosity of +the solvent. I.e. a small relaxation time implies a high-viscosity +solvent and vice versa. See the discussion about :math:`\gamma` and +viscosity in the documentation for the :doc:`fix viscous ` +command for more details. + +The random # *seed* must be a positive integer. A Marsaglia random +number generator is used. Each processor uses the input seed to +generate its own unique seed and its own stream of random numbers. +Thus the dynamics of the system will not be identical on two runs on +different numbers of processors. + +---------- + +The keyword/value option pairs are used in the following ways. + +The keyword *vel* determines which velocity is used to determine +quantities of interest in the simulation. + +The keyword *method* selects one of the eight GJ-methods implemented in LAMMPS. + +---------- + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +No information about this fix is written to :doc:`binary restart files `. +Because the state of the random number generator is not saved in restart files, +this means you cannot do "exact" restarts with this fix, where the simulation +continues on the same as if no restart had taken place. However, in a +statistical sense, a restarted simulation should produce the same behavior. +Additionally, the GJ methods implement noise exclusively within each time step +(unlike the BBK thermostat of the fix-langevin). The restart is done with +either vfull or vhalf velocity output for as long as the choice of vfull/vhalf +is the same for the simulation as it is in the restart file. + +The :doc:`fix_modify ` *temp* option is supported by this +fix. You can use it to assign a temperature :doc:`compute ` +you have defined to this fix which will be used in its thermostatting +procedure, as described above. For consistency, the group used by +this fix and by the compute should be the same. + +This fix can ramp its target temperature over multiple runs, using the +*start* and *stop* keywords of the :doc:`run ` command. See the +:doc:`run ` command for details of how to do this. + +This fix is not invoked during :doc:`energy minimization `. + +Restrictions +"""""""""""" + +This fix is not compatible with run_style respa. It is not compatible with +accelerated packages such as KOKKOS. + +Related commands +"""""""""""""""" + +:doc:`fix langevin `, :doc:`fix nvt ` + +Default +""""""" + +The option defaults are vel = vhalf, method = 1. + +---------- + +.. _Gronbech-Jensen-2020: + +**(Gronbech-Jensen-2020)** Gronbech-Jensen, Mol Phys 118, e1662506 (2020). + +.. _Gronbech-Jensen-2019: + +**(Gronbech Jensen/Gronbech-Jensen)** Gronbech Jensen and Gronbech-Jensen, Mol Phys, 117, 2511 (2019) + +.. _Gronbech-Jensen-Farago: + +**(Gronbech-Jensen/Farago)** Gronbech-Jensen and Farago, Mol Phys, 111, 983 (2013). + +.. _Finkelstein: + +**(Finkelstein)** Finkelstein, Cheng, Florin, Seibold, Gronbech-Jensen, J. Chem. Phys., 155, 18 (2021) + +.. _Gronbech-Jensen-2024: + +**(Gronbech-Jensen-2024)** Gronbech-Jensen, J. Stat. Phys. 191, 137 (2024). + +.. _Gronbech-Jensen-2023: + +**(Gronbech-Jensen-2023)** Gronbech-Jensen, J. Stat. Phys. 190, 96 (2023). diff --git a/doc/src/fix_gld.rst b/doc/src/fix_gld.rst index ba26f7a51b1..8c24275cb48 100644 --- a/doc/src/fix_gld.rst +++ b/doc/src/fix_gld.rst @@ -60,9 +60,9 @@ With this fix active, the force on the *j*\ th atom is given as .. math:: - {\bf F}_{j}(t) = & {\bf F}^C_j(t)-\int \limits_{0}^{t} \Gamma_j(t-s) {\bf v}_j(s)~\text{d}s + {\bf F}^R_j(t) \\ + \mathbf{F}_{j}(t) = & \mathbf{F}^C_j(t)-\int \limits_{0}^{t} \Gamma_j(t-s) \mathbf{v}_j(s)~\text{d}s + \mathbf{F}^R_j(t) \\ \Gamma_j(t-s) = & \sum \limits_{k=1}^{N_k} \frac{c_k}{\tau_k} e^{-(t-s)/\tau_k} \\ - \langle{\bf F}^R_j(t),{\bf F}^R_j(s)\rangle = & \text{k$_\text{B}$T} ~\Gamma_j(t-s) + \langle\mathbf{F}^R_j(t),\mathbf{F}^R_j(s)\rangle = & \text{k$_\text{B}$T} ~\Gamma_j(t-s) Here, the first term is representative of all conservative (pairwise, bonded, etc) forces external to this fix, the second is the temporally diff --git a/doc/src/fix_halt.rst b/doc/src/fix_halt.rst index 0bcf2fb5eaf..aa6490a8794 100644 --- a/doc/src/fix_halt.rst +++ b/doc/src/fix_halt.rst @@ -25,13 +25,14 @@ Syntax * operator = "<" or "<=" or ">" or ">=" or "==" or "!=" or "\|\^" * avalue = numeric value to compare attribute to * zero or more keyword/value pairs may be appended -* keyword = *error* or *message* or *path* +* keyword = *error* or *message* or *path* or *universe* .. parsed-literal:: *error* value = *hard* or *soft* or *continue* *message* value = *yes* or *no* *path* value = path to check for free space (may be in quotes) + *universe* value = *yes* or *no* Examples @@ -40,8 +41,10 @@ Examples .. code-block:: LAMMPS fix 10 all halt 1 bondmax > 1.5 - fix 10 all halt 10 v_myCheck != 0 error soft + fix 10 all halt 10 v_myCheck != 0 error soft message no fix 10 all halt 100 diskfree < 100000.0 path "dump storage/." + fix 2 all halt 100 v_curtime > ${maxtime} universe yes + Description """"""""""" @@ -141,33 +144,52 @@ The optional *error* keyword determines how the current run is halted. If its value is *hard*, then LAMMPS will stop with an error message. If its value is *soft*, LAMMPS will exit the current run, but continue -to execute subsequent commands in the input script. However, -additional :doc:`run ` or :doc:`minimize ` commands will be -skipped. For example, this allows a script to output the current -state of the system, e.g. via a :doc:`write_dump ` or -:doc:`write_restart ` command. +to execute subsequent commands in the input script. However, additional +:doc:`run ` or :doc:`minimize ` commands will be skipped. +For example, this allows a script to output the current state of the +system, e.g. via a :doc:`write_dump ` or :doc:`write_restart +` command. To re-enable regular runs after *fix halt* +stopped a run, you need to issue a :doc:`timer timeout unlimited +` command. If its value is *continue*, the behavior is the same as for *soft*, except subsequent :doc:`run ` or :doc:`minimize ` commands are executed. This allows your script to remedy the condition that -triggered the halt, if necessary. Note that you may wish use the -:doc:`unfix ` command on the fix halt ID, so that the same -condition is not immediately triggered in a subsequent run. +triggered the halt, if necessary. This is the equivalent of stopping +with *error soft* and followed by :doc:`timer timeout unlimited +` command. This can have undesired consequences, when a +:doc:`run command ` uses the *every* keyword, so using *error soft* +and resetting the timer manually may be the preferred option. + +You may wish use the :doc:`unfix ` command on the *fix halt* ID +before starting a subsequent run, so that the same condition is not +immediately triggered again. The optional *message* keyword determines whether a message is printed to the screen and logfile when the halt condition is triggered. If *message* is set to yes, a one line message with the values that -triggered the halt is printed. If *message* is set to no, no message -is printed; the run simply exits. The latter may be desirable for +triggered the halt is printed. If *message* is set to no, no message is +printed; the run simply exits. The latter may be desirable for post-processing tools that extract thermodynamic information from log files. +.. versionadded:: 2Apr2025 + +The optional *universe* keyword determines whether the halt request +should be synchronized across the partitions of a :doc:`multi-partition +run `. If *universe* is set to yes, fix halt will check if +there is a specific message received from any of the other partitions +requesting to stop the run on this partition as well. Consequently, if +fix halt determines to halt the simulation, the fix will send messages +to all other partitions so they stop their runs, too. + Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options -are relevant to this fix. No global or per-atom quantities are stored -by this fix for access by various :doc:`output commands `. +No information about this fix is written to :doc:`binary restart files +`. None of the :doc:`fix_modify ` options are +relevant to this fix. No global or per-atom quantities are stored by +this fix for access by various :doc:`output commands `. No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. @@ -183,4 +205,4 @@ Related commands Default """"""" -The option defaults are error = soft, message = yes, and path = ".". +The option defaults are error = soft, message = yes, path = ".", and universe = no. diff --git a/doc/src/fix_hyper_global.rst b/doc/src/fix_hyper_global.rst index f58c4780b02..9eae426098d 100644 --- a/doc/src/fix_hyper_global.rst +++ b/doc/src/fix_hyper_global.rst @@ -131,14 +131,15 @@ timesteps is simply t_{hyper} = \sum_{i=1,N} B-i \cdot dt where *dt* is the timestep size defined by the :doc:`timestep ` -command. The effective time acceleration due to GHD is thus t_hyper / -N\*dt, where N\*dt is elapsed time for a normal MD run of N timesteps. +command. The effective time acceleration due to GHD is thus +:math:`t_{hyper} / N * dt`, where N\*dt is elapsed time for a normal MD run +of N timesteps. -Note that in GHD, the boost factor varies from timestep to timestep. -Likewise, which bond has :math:`E^{max}` strain and thus which pair of -atoms the bias potential is added to, will also vary from timestep to timestep. -This is in contrast to local hyperdynamics (LHD) where the boost -factor is an input parameter; see the :doc:`fix hyper/local ` page for details. +Note that in GHD, the boost factor varies from timestep to timestep. Likewise, +which bond has :math:`E^{max}` strain and thus which pair of atoms the bias +potential is added to, will also vary from timestep to timestep. This is in +contrast to local hyperdynamics (LHD) where the boost factor is an input +parameter; see the :doc:`fix hyper/local ` page for details. ---------- @@ -178,7 +179,7 @@ time-accurate trajectory of the system. Note that if *Vmax* is set too small, the GHD simulation will run correctly. There will just be fewer events because the hyper time -(t_hyper equation above) will be shorter. +(:math:`t_{hyper}` equation above) will be shorter. .. note:: diff --git a/doc/src/fix_hyper_local.rst b/doc/src/fix_hyper_local.rst index 499a12b9bce..46d73daa662 100644 --- a/doc/src/fix_hyper_local.rst +++ b/doc/src/fix_hyper_local.rst @@ -111,7 +111,7 @@ requirement, and thus a bias potential :math:`V^{max}_{ij}` will be applied to many bonds on the same timestep. In LHD, all bonds store a :math:`C_{ij}` prefactor which appears in -the :math:`V^{max}_{ij}` and :math:`F^{max}_{ij}equations above. Note +the :math:`V^{max}_{ij}` and :math:`F^{max}_{ij}` equations above. Note that the :math:`C_{ij}` factor scales the strength of the bias energy and forces whenever bond *ij* is the maximum strain bond in its neighborhood. @@ -269,7 +269,7 @@ inverse of the alpha parameter discussed in The *Btarget* argument is the desired time boost factor (a value > 1) that all the atoms in the system will experience. The elapsed time -t_hyper for an LHD simulation running for *N* timesteps is simply +:math:`t_{hyper}` for an LHD simulation running for *N* timesteps is simply .. math:: @@ -294,7 +294,7 @@ is the specified temperature of the system Note that if *Btarget* is set smaller than this, the LHD simulation will run correctly. There will just be fewer events because the hyper -time (t_hyper equation above) will be shorter. +time (:math:`t_{hyper}` equation above) will be shorter. .. note:: diff --git a/doc/src/fix_imd.rst b/doc/src/fix_imd.rst index a4d7d9d3870..d85ebc8d34f 100644 --- a/doc/src/fix_imd.rst +++ b/doc/src/fix_imd.rst @@ -120,7 +120,7 @@ with different units or as a measure to tweak the forces generated by the manipulation of the IMD client, this option allows to make adjustments. -.. versionadded:: TBD +.. versionadded:: 4Feb2025 In `IMDv3 `_, the IMD protocol has been extended to allow for the transmission of simulation time, box dimensions, atomic coordinates, diff --git a/doc/src/fix_lambda_apip.rst b/doc/src/fix_lambda_apip.rst new file mode 100644 index 00000000000..1fd8175c8db --- /dev/null +++ b/doc/src/fix_lambda_apip.rst @@ -0,0 +1,262 @@ +.. index:: fix lambda/apip + +fix lambda/apip command +======================= + +Syntax +"""""" + +.. code-block:: LAMMPS + + fix ID group-ID lambda/apip thr_lo thr_hi keyword args ... + +* ID, group-ID are documented in :doc:`fix ` command +* lambda/apip = style name of this fix command +* thr_lo = value below which :math:`\lambda_i^\text{input}` results in a switching parameter of 1 +* thr_hi = value above which :math:`\lambda_i^\text{input}` results in a switching parameter of 0 +* zero or one keyword/args pairs may be appended +* keyword = *time_averaged_zone* or *min_delta_lambda* or *lambda_non_group* or *store_atomic_stats* or *dump_atomic_history* or *group_fast* or *group_precise* or *group_ignore_lambda_input* + + .. parsed-literal:: + + *time_averaged_zone* args = cut_lo cut_hi history_len_lambda_input history_len_lambda + cut_lo = distance at which the radial function decreases from 1 + cut_hi = distance from which on the radial function is 0 + history_len_lambda_input = number of time steps for which lambda_input is averaged + history_len_lambda = number of time steps for which the switching parameter is averaged + *min_delta_lambda* args = delta + delta = value below which changes of the switching parameter are neglected (>= 0) + *lambda_non_group* args = lambda_ng + lambda_ng = *precise* or *fast* or float + *precise* = assign a constant switching parameter of 0 to atoms, that are not in the group specified by group-ID + *fast* = assign a constant switching parameter of 1 to atoms, that are not in the group specified by group-ID + float = assign this constant switching parameter to atoms, that are not in the group specified by group-ID (0 <= float <= 1) + *group_fast* args = group-ID-fast + group-ID-fast = the switching parameter of 1 is used instead of the one computed by lambda_input for atoms in the group specified by group-ID-fast + *group_precise* args = group-ID-precise + group-ID-precise = the switching parameter of 0 is used instead of the one computed by lambda_input for atoms in the group specified by group-ID-precise + *group_ignore_lambda_input* args = group-ID-ignore-lambda-input + group-ID-ignore-lambda-input = the switching parameter of lambda_ng is used instead of the one computed by lambda_input for atoms in the group specified by group-ID-ignore-lambda-input + *store_atomic_stats* args = none + *dump_atomic_history* args = none + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 2 all lambda/apip 3.0 3.5 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda 0.01 + fix 2 mobile lambda/apip 3.0 3.5 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda 0.01 group_ignore_lambda_input immobile lambda_non_group fast + +Description +""""""""""" +The potential energy :math:`E_i` of an atom :math:`i` of an adaptive-precision +potential according to :ref:`(Immel) ` is given by + +.. math:: + + E_i = \lambda_i E_i^\text{(fast)} + (1-\lambda_i) E_i^\text{(precise)}, + +whereas :math:`E_i^\text{(fast)}` is the potential energy of atom :math:`i` +according to a fast interatomic potential like EAM, +:math:`E_i^\text{(precise)}` is the potential energy according to a precise +interatomic potential such as ACE and :math:`\lambda_i\in[0,1]` is the +switching parameter that decides which potential energy is used. +This fix calculates the switching parameter :math:`\lambda_i` based on the +input provided from :doc:`pair_style lambda/input/apip `. + +The calculation of the switching parameter is described in detail in +:ref:`(Immel) `. +This fix calculates the switching parameter for all atoms in the +:doc:`group ` +described by group-ID, while the value of *lambda_non_group* is used +as switching parameter for all other atoms. + +First, this fix calculates per atom :math:`i` the time averaged input +:math:`\lambda^\text{input}_{\text{avg},i}` from +:math:`\lambda^\text{input}_{i}`, whereas the number of averaged timesteps +can be set via *time_averaged_zone*. + +.. note:: + + :math:`\lambda^\text{input}_{i}` is calculated by + :doc:`pair_style lambda/input/apip `, which needs to be included + in the input script as well. + +The time averaged input :math:`\lambda^\text{input}_{\text{avg},i}` is then +used to calculate the switching parameter + +.. math:: + + \lambda_{0,i}(t) = f^\text{(cut)} \left(\frac{\lambda_{\text{avg},i}^\text{input}(t) - \lambda_\text{lo}^\text{input}}{\lambda_\text{hi}^\text{input} - \lambda_\text{lo}^\text{input}} \right)\,, + +whereas the thresholds :math:`\lambda_\text{hi}^\text{input}` +and :math:`\lambda_\text{lo}^\text{input}` are set by the +values provided as *thr_lo* and *thr_hi* and :math:`f^\text{(cut)}(x)` is a cutoff function +that is 1 for :math:`x\leq 0`, decays from 1 to 0 for :math:`x\in[0,1]`, and +is 0 for :math:`x\geq 1`. +If the *group_precise* argument is used, :math:`\lambda_{0,i}=0` is used for all +atoms :math:`i` assigned to the corresponding :doc:`group `. +If the *group_fast* argument is used, :math:`\lambda_{0,i}=1` is used for all +atoms :math:`i` assigned to the corresponding :doc:`group `. +If an atom is in the groups *group_fast* and *group_precise*, +:math:`\lambda_{0,i}=0` is used. +If the *group_ignore_lambda_input* argument is used, +:math:`\lambda_i^\text{input}` is not computed for all atoms :math:`i` assigned +to the corresponding :doc:`group `; instead, if the value is not already +set by *group_fast* or *group_precise*, the value of *lambda_non_group* is +used. + +.. note:: + + The computation of :math:`\lambda_i^\text{input}` is not required for + atoms that are in the groups *group_fast* and *group_precise*. + Thus, one should use *group_ignore_lambda_input* and prevent the + computation of :math:`\lambda_i^\text{input}` for all atoms, for + which a constant input is used. + +A spatial transition zone between the fast and the precise potential is +introduced via + +.. math:: + + \lambda_{\text{min},i}(t) = \text{min}\left(\left\{1 - (1 -\lambda_{0,j}(t)) f^\text{(cut)}\left(\frac{r_{ij}(t)-r_{\lambda,\text{lo}}}{r_{\lambda,\text{hi}} - r_{\lambda,\text{lo}}}\right) : j \in \Omega_{\lambda,i} \right\}\right)\,, + +whereas the thresholds :math:`r_{\lambda,\text{lo}}` and +:math:`r_{\lambda,\text{hi}}` +of the cutoff function are set via *time_averaged_zone* and +:math:`\Omega_{\lambda,i}` is the set of +neighboring atoms of atom :math:`i`. + +.. note:: + + :math:`\lambda_{\text{min},i}` is calculated by + :doc:`pair_style lambda/zone/apip `, which needs to be included + in the input script as well. + +The switching parameter is smoothed by the calculation of the time average + +.. math:: + + \lambda_{\text{avg},i}(t) = \frac{1}{N_{\lambda,\text{avg}}} \sum_{n=1}^{N_{\lambda,\text{avg}}} \lambda_{\text{min},i}(t - n \Delta t)\,, + +whereas :math:`\Delta t` is the :doc:`timestep ` and +:math:`N_{\lambda,\text{avg}}` is the number of averaged timesteps, that +can be set via *time_averaged_zone*. + +Finally, numerical fluctuations of the switching parameter are suppressed by the usage of + +.. math:: + + \lambda_{i}(t) = \left\{ + \begin{array}{ll} + \lambda_{\text{avg},i}(t) & \text{ for } \left|\lambda_{\text{avg},i}(t) - \lambda_{i}(t-\Delta t)\right|\geq \Delta\lambda_\text{min} \text{ or } \lambda_{\text{avg},i}(t)\in\{0,1\}, \\ + \lambda_{i}(t-\Delta t) & \text{ otherwise}\,, + \end{array} + \right. + +whereas the minimum change :math:`\Delta\lambda_\text{min}` is set by the +*min_delta_lambda* argument. + +.. note:: + + *group_fast* affects only :math:`\lambda_{0,i}(t)`. The switching parameter + of atoms in this :doc:`group ` may change due to the calculation of the + spatial switching zone. + A switching parameter of 1 can be enforced by excluding the corresponding + atoms from the :doc:`group ` described by group-ID and using *lambda_non_group* 1 + as argument. + +---------- + +A code example for the calculation of the switching parameter for an +adaptive-precision potential is given in the following: +The adaptive-precision potential is created +by combining :doc:`pair_style eam/fs/apip ` +and :doc:`pair_style pace/precise/apip `. +The input, from which the switching parameter is calculated, is provided +by :doc:`pair lambda/input/csp/apip `. +The switching parameter is calculated by this fix, whereas the spatial +transition zone of the switching parameter is calculated by +:doc:`pair_style lambda/zone/apip `. + +.. code-block:: LAMMPS + + pair_style hybrid/overlay eam/fs/apip pace/precise/apip lambda/input/csp/apip fcc cutoff 5.0 lambda/zone/apip 12.0 + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/precise/apip Cu_precise.yace Cu + pair_coeff * * lambda/input/csp/apip + pair_coeff * * lambda/zone/apip + fix 2 all lambda/apip 3.0 3.5 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda 0.01 + + +---------- + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +The saved history of the switching parameter :math:`\lambda_i` +and the saved history of +:math:`\lambda_i^\text{input}` are written to +:doc:`binary restart files ` allow a smooth restart of a simulation. +None of the :doc:`fix_modify ` options are relevant to this fix. + +If the *store_atomic_stats* argument is used, basic statistics is provided as +per-atom array: + + #. :math:`\lambda_i^\text{input}(t)` + #. :math:`\lambda_{\text{avg},i}^\text{input}(t)` + #. :math:`\lambda_{0,i}(t)` + #. :math:`\lambda_{\text{min},i}(t)` + #. :math:`\lambda_{i}(t)` + +If the *dump_atomic_history* argument is used, the whole saved history +of :math:`\lambda_i^\text{input}(t)` is appended to the previously +mentioned array per atom. + +The per-atom vector can be accessed by various +:doc:`output commands `. + +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. + +---------- + +Restrictions +"""""""""""" + +This fix is part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair_style lambda/zone/apip `, +:doc:`pair_style lambda/input/apip `, +:doc:`pair_style eam/apip `, +:doc:`pair_style pace/apip `, +:doc:`fix atom_weight/apip ` +:doc:`fix lambda_thermostat/apip `, + +Default +""""""" + +*min_delta_lambda* = 0, +*lambda_non_group* = 1, +*cut_lo* = 4.0, +*cut_hi* = 12.0, +*history_len_lambda_input* = 100, +*history_len_lambda* = 100, +*store_atomic_stats* is not used, +*dump_atomic_history* is not used, +*group_fast* is not used, +*group_precise* is not used, +*group_ignore_lambda_input* is not used + +---------- + +.. _Immel2025_3: + +**(Immel)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) diff --git a/doc/src/fix_lambda_thermostat_apip.rst b/doc/src/fix_lambda_thermostat_apip.rst new file mode 100644 index 00000000000..8d39df95770 --- /dev/null +++ b/doc/src/fix_lambda_thermostat_apip.rst @@ -0,0 +1,176 @@ +.. index:: fix lambda_thermostat/apip + +fix lambda_thermostat/apip command +================================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + fix ID group-ID lambda_thermostat/apip keyword values ... + +* ID, group-ID are documented in :doc:`fix ` command +* lambda_thermostat/apip = style name of this fix command +* zero or more keyword/value pairs may be appended +* keyword = *seed* or *store_atomic_forces* or *N_rescaling* + + .. parsed-literal:: + + *seed* value = integer + integer = integer that is used as seed for the random number generator (> 0) + *store_atomic_forces* value = nevery + nevery = provide per-atom output every this many steps + *N_rescaling* value = groupsize + groupsize = rescale this many neighboring atoms (> 1) + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 2 all lambda_thermostat/apip + fix 2 all lambda_thermostat/apip N_rescaling 100 + fix 2 all lambda_thermostat/apip seed 42 + fix 2 all lambda_thermostat/apip seed 42 store_atomic_forces 1000 + +Description +""""""""""" + +This command applies the local thermostat described in +:ref:`(Immel) ` +to conserve the energy when the switching parameters of an +:doc:`adaptive-precision interatomic potential ` (APIP) +are updated while the gradient +of the switching parameter is neglected in the force calculation. + +.. warning:: + + The temperature change caused by this fix is only the means to the end of + conserving the energy. Thus, this fix is not a classical thermostat, that + ensures a given temperature in the system. + All available thermostats are listed :doc:`here `. + +The potential energy :math:`E_i` of an atom :math:`i` is given by the formula from +:ref:`(Immel) ` + +.. math:: + + E_i = \lambda_i E_i^\text{(fast)} + (1-\lambda_i) E_i^\text{(precise)}, + +whereas :math:`E_i^\text{(fast)}` is the potential energy of atom :math:`i` +according to a fast interatomic potential like EAM, +:math:`E_i^\text{(precise)}` is the potential energy according to a precise +interatomic potential such as ACE and :math:`\lambda_i\in[0,1]` is the +switching parameter that decides which potential energy is used. +This potential energy and the corresponding forces are conservative when +the switching parameter :math:`\lambda_i` is constant in time for all atoms +:math:`i`. + +For a conservative force calculation and dynamic switching parameters, +the atomic force on an atom is given by +:math:`F_i = -\nabla_i \sum_j E_j` and includes the derivative of the switching +parameter :math:`\lambda_i`. +The force contribution of this gradient of the switching function can cause +large forces which are not similar to the forces of the fast or the precise +interatomic potential as discussed in :ref:`(Immel) `. +Thus, one can neglect the gradient of the switching parameter in the force +calculation and compensate for the violation of energy conservation by +the application of the local thermostat implemented in this fix. +One can compute the violation of the energy conservation :math:`\Delta H_i` +for all atoms :math:`i` as discussed in :ref:`(Immel) `. +To locally correct this energy violation :math:`\Delta H_i`, one +can rescale the velocity of atom :math:`i` and of neighboring atoms. +The rescaling is done relative to the center-of-mass velocity of the +group and, thus, conserves the momentum. + +.. note:: + + This local thermostat provides the NVE ensemble rather than the NVT + ensemble as + the energy :math:`\Delta H_i` determines the rescaling factor rather than + a temperature. + +Velocities :math:`v` are updated by the integrator according to +:math:`\Delta v_i = (F_i/m_i)\Delta t`, whereas `m` denotes the mass of atom +:math:`i` and :math:`\Delta t` is the time step. +One can interpret the velocity difference :math:`\Delta v` caused by the +rescaling as the application of an additional force which is given by +:math:`F^\text{lt}_i = (v^\text{unscaled}_i - v^\text{rescaled}_i) m_i +/ \Delta t` :ref:`(Immel) `. +This additional force is computed when the *store_atomic_forces* option +is used. + +The local thermostat is not appropriate for simulations at a temperature of 0K. + +.. note:: + + The maximum decrease of the kinetic energy is achieved with a rescaling + factor of 0, i.e., the relative velocity of the group of rescaled atoms + is set to zero. One cannot decrease the energy further. Thus, the + local thermostat can fail, which is, however, reported by the returned + vector. + +---------- + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +No information about this fix is written to +:doc:`binary restart files `. None of the +:doc:`fix_modify ` options are relevant to this fix. + +If the *store_atomic_forces* option is used, this fix produces every +*nevery* time steps a per-atom array that contains the theoretical force +applied by the local thermostat in all three spatial dimensions in the first +three components. :math:`\Delta H_i` is the fourth component of the per-atom +array. +The per-atom array can only be accessed on timesteps that are multiples +of *nevery*. + +Furthermore, this fix computes a global vector of length 6 with +information about the rescaling: + + #. number of atoms whose energy changed due to the last :math:`\lambda` update + #. contribution of the potential energy to the last computed :math:`\Delta H` + #. contribution of the kinetic energy to the last computed :math:`\Delta H` + #. sum over all atoms of the absolute energy change caused by the last rescaling step + #. energy change that could not be compensated accumulated over all timesteps + #. number of atoms whose energy change could not be compensated accumulated over all timesteps + +The vector and the per-atom vector can be accessed by various +:doc:`output commands `. + +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. + +---------- + +Restrictions +"""""""""""" + +This fix is part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix lambda/apip `, +:doc:`pair_style lambda/zone/apip `, +:doc:`pair_style lambda/input/apip `, +:doc:`pair_style eam/apip `, +:doc:`pair_style pace/apip `, +:doc:`fix atom_weight/apip ` + +Default +""""""" + +seed = 42, N_rescaling = 200, *store_atomic_forces* is not used + +---------- + +.. _Immel2025_4: + +**(Immel)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) diff --git a/doc/src/fix_langevin.rst b/doc/src/fix_langevin.rst index 30e4c48270f..b8be16e16de 100644 --- a/doc/src/fix_langevin.rst +++ b/doc/src/fix_langevin.rst @@ -56,7 +56,7 @@ Examples Description """"""""""" -Apply a Langevin thermostat as described in :ref:`(Schneider) ` +Apply a Langevin thermostat as described in :ref:`(Bruenger) ` to a group of atoms which models an interaction with a background implicit solvent. Used with :doc:`fix nve `, this command performs Brownian dynamics (BD), since the total force on each atom @@ -241,6 +241,13 @@ to zero by subtracting off an equal part of it from each atom in the group. As a result, the center-of-mass of a system with zero initial momentum will not drift over time. +.. deprecated:: TDB + +The *gjf* keyword in fix langevin is deprecated and will be removed +soon. The GJF functionality has been moved to its own fix style +:doc:`fix gjf ` and it is strongly recommended to use that +fix instead. + The keyword *gjf* can be used to run the :ref:`Gronbech-Jensen/Farago ` time-discretization of the Langevin model. As described in the papers cited below, the purpose of this method is to @@ -324,13 +331,15 @@ types, tally = no, zero = no, gjf = no. ---------- -.. _Dunweg1: +.. _Bruenger1: -**(Dunweg)** Dunweg and Paul, Int J of Modern Physics C, 2, 817-27 (1991). +**(Bruenger)** Bruenger, Brooks, and Karplus, Chem. Phys. Lett. 105, 495 (1982). +[Previously attributed to Schneider and Stoll, Phys. Rev. B 17, 1302 (1978). +Implementation remains unchanged.] -.. _Schneider1: +.. _Dunweg1: -**(Schneider)** Schneider and Stoll, Phys Rev B, 17, 1302 (1978). +**(Dunweg)** Dunweg and Paul, Int J of Modern Physics C, 2, 817-27 (1991). .. _Gronbech-Jensen: diff --git a/doc/src/fix_lb_fluid.rst b/doc/src/fix_lb_fluid.rst index a461175f714..e49831986b3 100644 --- a/doc/src/fix_lb_fluid.rst +++ b/doc/src/fix_lb_fluid.rst @@ -130,7 +130,7 @@ calculated as: .. math:: - {\bf F}_{j \alpha} = \gamma \left({\bf v}_n - {\bf u}_f \right) \zeta_{j\alpha} + \mathbf{F}_{j \alpha} = \gamma \left(\mathbf{v}_n - \mathbf{u}_f \right) \zeta_{j\alpha} where :math:`\mathbf{v}_n` is the velocity of the MD particle, :math:`\mathbf{u}_f` is the fluid velocity interpolated to the particle diff --git a/doc/src/fix_modify.rst b/doc/src/fix_modify.rst index 265803c213b..42e64226d19 100644 --- a/doc/src/fix_modify.rst +++ b/doc/src/fix_modify.rst @@ -12,7 +12,7 @@ Syntax * fix-ID = ID of the fix to modify * one or more keyword/value pairs may be appended -* keyword = *bodyforces* or *colname* or *dynamic/dof* or *energy* or *press* or *respa* or *temp* or *virial* +* keyword = *bodyforces* or *colname* or *dynamic/dof* or *energy* or *pad* or *press* or *respa* or *temp* or *virial* .. parsed-literal:: @@ -25,6 +25,7 @@ Syntax *dynamic/dof* value = *yes* or *no* yes/no = do or do not re-compute the number of degrees of freedom (DOF) contributing to the temperature *energy* value = *yes* or *no* + *pad* arg = Nchar = # of characters to convert timestep to *press* value = compute ID that calculates a pressure *respa* value = *1* to *max respa level* or *0* (for outermost level) *temp* value = compute ID that calculates a temperature @@ -184,6 +185,18 @@ replaces the string for that specific keyword. The *colname* keyword can be used multiple times. If multiple *colname* settings refer to the same keyword, the last setting has precedence. +.. versionadded:: 2Apr2025 + +The *pad* keyword only applies when a fix produces a file and the output +filename is specified with a wildcard "\*" character which becomes the +timestep. If *pad* is 0, which is the default, the timestep is +converted into a string of unpadded length (e.g., 100 or 12000 or +2000000). When *pad* is specified with *Nchar* :math:`>` 0, the string +is padded with leading zeroes so they are all the same length = *Nchar*\ +. For example, pad 7 would yield 0000100, 0012000, 2000000. This can +be useful so that post-processing programs can easily read the files in +ascending timestep order. Please see the documentation of the individual +fix styles if this keyword is supported. Restrictions """""""""""" diff --git a/doc/src/fix_move.rst b/doc/src/fix_move.rst index 3fde5f0861a..a4936781435 100644 --- a/doc/src/fix_move.rst +++ b/doc/src/fix_move.rst @@ -35,11 +35,12 @@ Syntax v_vx,v_vy,v_vz = 3 variable names that calculate x,y,z velocity as function of time, any component can be specified as NULL * zero or more keyword/value pairs may be appended -* keyword = *units* +* keyword = *units* or *update* .. parsed-literal:: *units* value = *box* or *lattice* + *update* value = *dipole* Examples """""""" @@ -49,7 +50,7 @@ Examples fix 1 boundary move wiggle 3.0 0.0 0.0 1.0 units box fix 2 boundary move rotate 0.0 0.0 0.0 0.0 0.0 1.0 5.0 fix 2 boundary move variable v_myx v_myy NULL v_VX v_VY NULL - fix 3 boundary move transrot 0.1 0.1 0.0 0.0 0.0 0.0 0.0 0.0 1.0 5.0 units box + fix 3 boundary move transrot 0.1 0.1 0.0 0.0 0.0 0.0 0.0 0.0 1.0 5.0 units box update dipole Description """"""""""" @@ -217,6 +218,15 @@ been previously used to define the lattice spacing. Each of these 3 quantities may be dependent on the x,y,z dimension, since the lattice spacings can be different in x,y,z. +.. versionadded:: 2Apr2025 + +If the *update dipole* keyword/value pair is used together with the +*rotate* or *transrot* style, then the orientation of the dipole moment +of each particle is also updated appropriately to correspond with the rotation. +This option should be used for models where a dipole moment is assigned to +finite-size particles, e.g. spheroids via use of the :doc:`atom_style hybrid +sphere dipole ` command. + ---------- Restart, fix_modify, output, run start/stop, minimize info diff --git a/doc/src/fix_neb.rst b/doc/src/fix_neb.rst index 51066675b8e..0dbf4f5a18f 100644 --- a/doc/src/fix_neb.rst +++ b/doc/src/fix_neb.rst @@ -180,7 +180,7 @@ force is added. By default, no additional forces act on the first and last replicas during the NEB relaxation, so these replicas simply relax toward their -respective local minima. By using the key word *end*, additional forces +respective local minima. By using the keyword *end*, additional forces can be applied to the first and/or last replicas, to enable them to relax toward a MEP while constraining their energy E to the target energy ETarget. diff --git a/doc/src/fix_nh.rst b/doc/src/fix_nh.rst index 0cfbc8f921c..0a4076364cb 100644 --- a/doc/src/fix_nh.rst +++ b/doc/src/fix_nh.rst @@ -208,19 +208,19 @@ The relaxation rate of the barostat is set by its inertia :math:`W`: .. math:: - W = (N + 1) k_B T_{\rm target} P_{\rm damp}^2 + W = (N + 1) k_B T_\mathrm{target} P_\mathrm{damp}^2 where :math:`N` is the number of atoms, :math:`k_B` is the Boltzmann constant, -and :math:`T_{\rm target}` is the target temperature of the barostat :ref:`(Martyna) `. -If a thermostat is defined, :math:`T_{\rm target}` is the target temperature -of the thermostat. If a thermostat is not defined, :math:`T_{\rm target}` +and :math:`T_\mathrm{target}` is the target temperature of the barostat :ref:`(Martyna) `. +If a thermostat is defined, :math:`T_\mathrm{target}` is the target temperature +of the thermostat. If a thermostat is not defined, :math:`T_\mathrm{target}` is set to the current temperature of the system when the barostat is initialized. If this temperature is too low the simulation will quit with an error. -Note: in previous versions of LAMMPS, :math:`T_{\rm target}` would default to +Note: in previous versions of LAMMPS, :math:`T_\mathrm{target}` would default to a value of 1.0 for *lj* units and 300.0 otherwise if the system had a temperature of exactly zero. -If a thermostat is not specified by this fix, :math:`T_{\rm target}` can be +If a thermostat is not specified by this fix, :math:`T_\mathrm{target}` can be manually specified using the *Ptemp* parameter. This may be useful if the barostat is initialized when the current temperature does not reflect the steady state temperature of the system. This keyword may also be useful in @@ -512,8 +512,8 @@ according to the following factorization of the Liouville propagator .. math:: \exp \left(\mathrm{i} L \Delta t \right) = & \hat{E} - \exp \left(\mathrm{i} L_{\rm T\textrm{-}baro} \frac{\Delta t}{2} \right) - \exp \left(\mathrm{i} L_{\rm T\textrm{-}part} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_\mathrm{T\textrm{-}baro} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_\mathrm{T\textrm{-}part} \frac{\Delta t}{2} \right) \exp \left(\mathrm{i} L_{\epsilon , 2} \frac{\Delta t}{2} \right) \exp \left(\mathrm{i} L_{2}^{(2)} \frac{\Delta t}{2} \right) \\ &\times \left[ @@ -526,8 +526,8 @@ according to the following factorization of the Liouville propagator &\times \exp \left(\mathrm{i} L_{2}^{(2)} \frac{\Delta t}{2} \right) \exp \left(\mathrm{i} L_{\epsilon , 2} \frac{\Delta t}{2} \right) - \exp \left(\mathrm{i} L_{\rm T\textrm{-}part} \frac{\Delta t}{2} \right) - \exp \left(\mathrm{i} L_{\rm T\textrm{-}baro} \frac{\Delta t}{2} \right) \\ + \exp \left(\mathrm{i} L_\mathrm{T\textrm{-}part} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_\mathrm{T\textrm{-}baro} \frac{\Delta t}{2} \right) \\ &+ \mathcal{O} \left(\Delta t^3 \right) This factorization differs somewhat from that of Tuckerman et al, in diff --git a/doc/src/fix_npt_cauchy.rst b/doc/src/fix_npt_cauchy.rst index 6764f88eeea..862a0b546e7 100644 --- a/doc/src/fix_npt_cauchy.rst +++ b/doc/src/fix_npt_cauchy.rst @@ -426,8 +426,8 @@ according to the following factorization of the Liouville propagator .. math:: \exp \left(\mathrm{i} L \Delta t \right) = & \hat{E} - \exp \left(\mathrm{i} L_{\rm T\textrm{-}baro} \frac{\Delta t}{2} \right) - \exp \left(\mathrm{i} L_{\rm T\textrm{-}part} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_\mathrm{T\textrm{-}baro} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_\mathrm{T\textrm{-}part} \frac{\Delta t}{2} \right) \exp \left(\mathrm{i} L_{\epsilon , 2} \frac{\Delta t}{2} \right) \exp \left(\mathrm{i} L_{2}^{(2)} \frac{\Delta t}{2} \right) \\ &\times \left[ @@ -440,8 +440,8 @@ according to the following factorization of the Liouville propagator &\times \exp \left(\mathrm{i} L_{2}^{(2)} \frac{\Delta t}{2} \right) \exp \left(\mathrm{i} L_{\epsilon , 2} \frac{\Delta t}{2} \right) - \exp \left(\mathrm{i} L_{\rm T\textrm{-}part} \frac{\Delta t}{2} \right) - \exp \left(\mathrm{i} L_{\rm T\textrm{-}baro} \frac{\Delta t}{2} \right) \\ + \exp \left(\mathrm{i} L_\mathrm{T\textrm{-}part} \frac{\Delta t}{2} \right) + \exp \left(\mathrm{i} L_\mathrm{T\textrm{-}baro} \frac{\Delta t}{2} \right) \\ &+ \mathcal{O} \left(\Delta t^3 \right) This factorization differs somewhat from that of Tuckerman et al, in diff --git a/doc/src/fix_orient.rst b/doc/src/fix_orient.rst index 7e30b7bb01a..881ae6c45ce 100644 --- a/doc/src/fix_orient.rst +++ b/doc/src/fix_orient.rst @@ -62,19 +62,19 @@ The potential energy added to atom I is given by these formulas .. math:: - \xi_{i} = & \sum_{j=1}^{12} \left| \mathbf{r}_{j} - \mathbf{r}_{j}^{\rm I} \right| \qquad\qquad\left(1\right) \\ + \xi_{i} = & \sum_{j=1}^{12} \left| \mathbf{r}_{j} - \mathbf{r}_{j}^\mathrm{I} \right| \qquad\qquad\left(1\right) \\ \\ - \xi_{\rm IJ} = & \sum_{j=1}^{12} \left| \mathbf{r}_{j}^{\rm J} - \mathbf{r}_{j}^{\rm I} \right| \qquad\qquad\left(2\right)\\ + \xi_\mathrm{IJ} = & \sum_{j=1}^{12} \left| \mathbf{r}_{j}^\mathrm{J} - \mathbf{r}_{j}^\mathrm{I} \right| \qquad\qquad\left(2\right)\\ \\ - \xi_{\rm low} = & {\rm cutlo} \, \xi_{\rm IJ} \qquad\qquad\qquad\left(3\right)\\ - \xi_{\rm high} = & {\rm cuthi} \, \xi_{\rm IJ} \qquad\qquad\qquad\left(4\right) \\ + \xi_\mathrm{low} = & \mathrm{cutlo} \, \xi_\mathrm{IJ} \qquad\qquad\qquad\left(3\right)\\ + \xi_\mathrm{high} = & \mathrm{cuthi} \, \xi_\mathrm{IJ} \qquad\qquad\qquad\left(4\right) \\ \\ - \omega_{i} = & \frac{\pi}{2} \frac{\xi_{i} - \xi_{\rm low}}{\xi_{\rm high} - \xi_{\rm low}} \qquad\qquad\left(5\right)\\ + \omega_{i} = & \frac{\pi}{2} \frac{\xi_{i} - \xi_\mathrm{low}}{\xi_\mathrm{high} - \xi_\mathrm{low}} \qquad\qquad\left(5\right)\\ \\ - u_{i} = & 0 \quad\quad\qquad\qquad\qquad \textrm{ for } \qquad \xi_{i} < \xi_{\rm low}\\ - = & {\rm dE}\,\frac{1 - \cos(2 \omega_{i})}{2} - \qquad \mathrm{ for }\qquad \xi_{\rm low} < \xi_{i} < \xi_{\rm high} \quad \left(6\right) \\ - = & {\rm dE} \quad\qquad\qquad\qquad\textrm{ for } \qquad \xi_{\rm high} < \xi_{i} + u_{i} = & 0 \quad\quad\qquad\qquad\qquad \textrm{ for } \qquad \xi_{i} < \xi_\mathrm{low}\\ + = & \mathrm{dE}\,\frac{1 - \cos(2 \omega_{i})}{2} + \qquad \mathrm{for }\qquad \xi_\mathrm{low} < \xi_{i} < \xi_\mathrm{high} \quad \left(6\right) \\ + = & \mathrm{dE} \quad\qquad\qquad\qquad\textrm{ for } \qquad \xi_\mathrm{high} < \xi_{i} which are fully explained in :ref:`(Janssens) `. For fcc crystals this order parameter Xi for atom I in equation (1) is a sum over the diff --git a/doc/src/fix_pimd.rst b/doc/src/fix_pimd.rst index 0c7f763cedd..0f372601948 100644 --- a/doc/src/fix_pimd.rst +++ b/doc/src/fix_pimd.rst @@ -1,5 +1,7 @@ .. index:: fix pimd/langevin .. index:: fix pimd/nvt +.. index:: fix pimd/langevin/bosonic +.. index:: fix pimd/nvt/bosonic fix pimd/langevin command ========================= @@ -7,6 +9,12 @@ fix pimd/langevin command fix pimd/nvt command ==================== +fix pimd/langevin/bosonic command +================================= + +fix pimd/nvt/bosonic command +============================ + Syntax """""" @@ -15,39 +23,42 @@ Syntax fix ID group-ID style keyword value ... * ID, group-ID are documented in :doc:`fix ` command -* style = *pimd/langevin* or *pimd/nvt* = style name of this fix command +* style = *pimd/langevin* or *pimd/nvt* or *pimd/langevin/bosonic* or *pimd/nvt/bosonic* = style name of this fix command * zero or more keyword/value pairs may be appended * keywords for style *pimd/nvt* .. parsed-literal:: - *keywords* = *method* or *fmass* or *sp* or *temp* or *nhc* - *method* value = *pimd* or *nmpimd* or *cmd* - *fmass* value = scaling factor on mass - *sp* value = scaling factor on Planck constant - *temp* value = temperature (temperature units) - *nhc* value = Nc = number of chains in Nose-Hoover thermostat + + *keywords* = *method* or *fmass* or *sp* or *temp* or *nhc* + *method* value = *pimd* or *nmpimd* or *cmd* + *fmass* value = scaling factor on mass + *sp* value = scaling factor on Planck constant + *temp* value = temperature (temperature units) + *nhc* value = Nc = number of chains in Nose-Hoover thermostat * keywords for style *pimd/langevin* .. parsed-literal:: - *keywords* = *method* or *integrator* or *ensemble* or *fmmode* or *fmass* or *scale* or *temp* or *thermostat* or *tau* or *iso* or *aniso* or *barostat* or *taup* or *fixcom* or *lj* - *method* value = *nmpimd* (default) or *pimd* - *integrator* value = *obabo* or *baoab* - *fmmode* value = *physical* or *normal* - *fmass* value = scaling factor on mass - *temp* value = temperature (temperature unit) + + *keywords* = *method* or *integrator* or *ensemble* or *fmmode* or *fmass* or *scale* or *temp* or *thermostat* or *tau* or *iso* or *aniso* or *barostat* or *taup* or *fixcom* or *lj* + *method* value = *nmpimd* (default) or *pimd* + *integrator* value = *obabo* or *baoab* + *ensemble* value = *nvt* or *nve* or *nph* or *npt* + *fmmode* value = *physical* or *normal* + *fmass* value = scaling factor on mass + *temp* value = temperature (temperature unit) temperature = target temperature of the thermostat - *thermostat* values = style seed + *thermostat* values = style seed style value = *PILE_L* seed = random number generator seed - *tau* value = thermostat damping parameter (time unit) - *scale* value = scaling factor of the damping times of non-centroid modes of PILE_L thermostat - *iso* or *aniso* values = pressure (pressure unit) + *tau* value = thermostat damping parameter (time unit) + *scale* value = scaling factor of the damping times of non-centroid modes of PILE_L thermostat + *iso* or *aniso* values = pressure (pressure unit) pressure = scalar external pressure of the barostat - *barostat* value = *BZP* or *MTTK* - *taup* value = barostat damping parameter (time unit) - *fixcom* value = *yes* or *no* - *lj* values = epsilon sigma mass planck mvv2e + *barostat* value = *BZP* or *MTTK* + *taup* value = barostat damping parameter (time unit) + *fixcom* value = *yes* or *no* + *lj* values = epsilon sigma mass planck mvv2e epsilon = energy scale for reduced units (energy units) sigma = length scale for reduced units (length units) mass = mass scale for reduced units (mass units) @@ -62,6 +73,8 @@ Examples fix 1 all pimd/nvt method nmpimd fmass 1.0 sp 2.0 temp 300.0 nhc 4 fix 1 all pimd/langevin ensemble npt integrator obabo temp 113.15 thermostat PILE_L 1234 tau 1.0 iso 1.0 barostat BZP taup 1.0 +Example input files are provided in the examples/PACKAGES/pimd directory. + Description """"""""""" @@ -76,12 +89,20 @@ partition function for the original system to a classical partition function for a ring-polymer system is exploited, to efficiently sample configurations from the canonical ensemble :ref:`(Feynman) `. -The classical partition function and its components are given +.. versionadded:: 2Apr2025 + + Fix *pimd/langevin/bosonic* and *pimd/nvt/bosonic* were added. + +Fix *pimd/nvt* and fix *pimd/langevin* simulate *distinguishable* quantum particles. +Simulations of bosons, including exchange effects, are supported with the +fix *pimd/langevin/bosonic* and the *pimd/nvt/bosonic* commands. + +For distinguishable particles, the isomorphic classical partition function and its components are given by the following equations: .. math:: - Z = & \int d{\bf q} d{\bf p} \cdot \textrm{exp} [ -\beta H_{eff} ] \\ + Z = & \int d\mathbf{q} d\mathbf{p} \cdot \textrm{exp} [ -\beta H_{eff} ] \\ H_{eff} = & \bigg(\sum_{i=1}^P \frac{p_i^2}{2M_i}\bigg) + V_{eff} \\ V_{eff} = & \sum_{i=1}^P \bigg[ \frac{mP}{2\beta^2 \hbar^2} (q_i - q_{i+1})^2 + \frac{1}{P} V(q_i)\bigg] @@ -153,15 +174,17 @@ normal-mode PIMD. A value of *cmd* is for centroid molecular dynamics Mode *pimd* added to fix pimd/langevin. -Fix pimd/langevin supports the *method* values *nmpimd* and *pimd*. The default value is *nmpimd*. -If *method* is *nmpimd*, the normal mode representation is used to integrate the equations of motion. -The exact solution of harmonic oscillator is used to propagate the free ring polymer part of the Hamiltonian. -If *method* is *pimd*, the Cartesian representation is used to integrate the equations of motion. -The harmonic force is added to the total force of the system, and the numerical integrator is used to propagate the Hamiltonian. +Fix pimd/langevin supports the *method* values *nmpimd* and *pimd*. The default +value is *nmpimd*. If *method* is *nmpimd*, the normal mode representation is +used to integrate the equations of motion. The exact solution of harmonic +oscillator is used to propagate the free ring polymer part of the Hamiltonian. +If *method* is *pimd*, the Cartesian representation is used to integrate the +equations of motion. The harmonic force is added to the total force of the +system, and the numerical integrator is used to propagate the Hamiltonian. -The keyword *integrator* specifies the Trotter splitting method used by *fix pimd/langevin*. -See :ref:`(Liu) ` for a discussion on the OBABO and BAOAB splitting schemes. Typically -either of the two should work fine. +The keyword *integrator* specifies the Trotter splitting method used by *fix +pimd/langevin*. See :ref:`(Liu) ` for a discussion on the OBABO and BAOAB +splitting schemes. Typically either of the two should work fine. The keyword *fmass* sets a further scaling factor for the fictitious masses of beads, which can be used for the Partial Adiabatic CMD @@ -211,8 +234,8 @@ a positive floating-point number. For pimd simulations, a temperature values should be specified even for nve ensemble. Temperature will make a difference for nve pimd, since the spring elastic frequency between the beads will be affected by the temperature. -The keyword *thermostat* reads *style* and *seed* of thermostat for fix style *pimd/langevin*. *style* can only -be *PILE_L* (path integral Langevin equation local thermostat, as described in :ref:`Ceriotti `), and *seed* should a positive integer number, which serves as the seed of the pseudo random number generator. +The keyword *thermostat* reads *style* and *seed* of thermostat for fix style *pimd/langevin*. +*style* can only be *PILE_L* (path integral Langevin equation local thermostat, as described in :ref:`Ceriotti `), and *seed* should a positive integer number, which serves as the seed of the pseudo random number generator. .. note:: @@ -222,7 +245,7 @@ be *PILE_L* (path integral Langevin equation local thermostat, as described in : The keyword *tau* specifies the thermostat damping time parameter for fix style *pimd/langevin*. It is in time unit. It only works on the centroid mode. The keyword *scale* specifies a scaling parameter for the damping times of the non-centroid modes for fix style *pimd/langevin*. The default -damping time of the non-centroid mode :math:`i` is :math:`\frac{P}{\beta\hbar}\sqrt{\lambda_i\times\mathrm{fmass}}` (*fmmode* is *physical*) or :math:`\frac{P}{\beta\hbar}\sqrt{\mathrm{fmass}}` (*fmmode* is *normal*). The damping times of all non-centroid modes are the default values divided by *scale*. +damping time of the non-centroid mode :math:`i` is :math:`\frac{P}{\beta\hbar}\sqrt{\lambda_i\times\mathrm{fmass}}` (*fmmode* is *physical*) or :math:`\frac{P}{\beta\hbar}\sqrt{\mathrm{fmass}}` (*fmmode* is *normal*). The damping times of all non-centroid modes are the default values divided by *scale*. This keyword should be used only with *method*=*nmpimd*. The barostat parameters for fix style *pimd/langevin* with *npt* or *nph* ensemble is specified using one of *iso* and *aniso* keywords. A *pressure* value should be given with pressure unit. The keyword *iso* means couple all 3 diagonal components together when pressure is computed (hydrostatic pressure), and dilate/contract the dimensions together. The keyword *aniso* means x, y, and z dimensions are controlled independently using the Pxx, Pyy, and Pzz components of the stress tensor as the driving forces, and the specified scalar external pressure. @@ -334,8 +357,8 @@ it outputs multiple log files, and different log files contain information about different beads or modes (see detailed explanations below). If *ensemble* is *nve* or *nvt*, the vector has 10 values: - #. kinetic energy of the normal mode - #. spring elastic energy of the normal mode + #. kinetic energy of the bead (if *method*=*pimd*) or normal mode (if *method*=*nmpimd*) + #. spring elastic energy of the bead (if *method*=*pimd*) or normal mode (if *method*=*nmpimd*) #. potential energy of the bead #. total energy of all beads (conserved if *ensemble* is *nve*) #. primitive kinetic energy estimator @@ -398,7 +421,12 @@ LAMMPS was built with that package. See the :doc:`Build package ` page for more info. Fix *pimd/nvt* cannot be used with :doc:`lj units `. -Fix *pimd/langevin* can be used with :doc:`lj units `. See the above part for how to use it. +Fix *pimd/langevin* can be used with :doc:`lj units `. +See the documentation above for how to use it. + +Only some combinations of fix styles and their options support +partitions with multiple processors. LAMMPS will stop with an +error if multi-processor partitions are not supported. A PIMD simulation can be initialized with a single data file read via the :doc:`read_data ` command. However, this means all @@ -412,12 +440,20 @@ variable, e.g. velocity all create 300.0 1234${ibead} rot yes dist gaussian +Related commands +"""""""""""""""" + +:doc:`fix ipi ` + Default """"""" The keyword defaults for fix *pimd/nvt* are method = pimd, fmass = 1.0, sp = 1.0, temp = 300.0, and nhc = 2. +The keyword defaults for fix *pimd/langevin* are integrator = obabo, method = nmpimd, ensemble = nvt, fmmode = physical, fmass = 1.0, +scale = 1, temp = 298.15, thermostat = PILE_L, tau = 1.0, iso = 1.0, taup = 1.0, barostat = BZP, fixcom = yes, and lj = 1 for all its arguments. + ---------- .. _Feynman: diff --git a/doc/src/fix_press_langevin.rst b/doc/src/fix_press_langevin.rst index 8438d721926..02437bd731d 100644 --- a/doc/src/fix_press_langevin.rst +++ b/doc/src/fix_press_langevin.rst @@ -54,7 +54,7 @@ the Langevin equation such as: f_P = & \frac{N k_B T_{target}}{V} + \frac{1}{V d}\sum_{i=1}^{N} \vec r_i \cdot \vec f_i - P_{target} \\ Q\ddot{L} + \alpha{}\dot{L} = & f_P + \beta(t)\\ - L^{n+1} = & L^{n} + bdt\dot{L}^{n} \frac{bdt^{2}}{2Q} \\ + L^{n+1} = & L^{n} + bdt\dot{L}^{n} + \frac{bdt^{2}}{2Q} f^{n}_{P} + \frac{bdt}{2Q} \beta^{n+1} \\ \dot{L}^{n+1} = & \alpha\dot{L}^{n} + \frac{dt}{2Q}\left(a f^{n}_{P} + f^{n+1}_{P}\right) + \frac{b}{Q}\beta^{n+1} \\ a = & \frac{1-\frac{\alpha{}dt}{2Q}}{1+\frac{\alpha{}dt}{2Q}} \\ b = & \frac{1}{1+\frac{\alpha{}dt}{2Q}} \\ diff --git a/doc/src/fix_python_invoke.rst b/doc/src/fix_python_invoke.rst index ad558822707..4f33f5483b3 100644 --- a/doc/src/fix_python_invoke.rst +++ b/doc/src/fix_python_invoke.rst @@ -66,6 +66,15 @@ gives access to the LAMMPS state from Python. from these callbacks, trying to execute input script commands will in the best case not work or in the worst case result in undefined behavior. +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options +are relevant to this fix. No global or per-atom quantities are stored +by this fix for access by various :doc:`output commands `. +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. + Restrictions """""""""""" diff --git a/doc/src/fix_qeq.rst b/doc/src/fix_qeq.rst index 06a1f983755..ac0bca84f16 100644 --- a/doc/src/fix_qeq.rst +++ b/doc/src/fix_qeq.rst @@ -304,7 +304,7 @@ Chemistry, 95, 3358-3363 (1991). .. _CTIP1: **(CTIP)** G. Plummer, J. P. Tavenner, M. I. Mendelev, Z. Wu, J. W. Lawson, -in preparation +J Chemical Physics, 162, 054709 (2025) .. _vanDuin: diff --git a/doc/src/fix_qeq_reaxff.rst b/doc/src/fix_qeq_reaxff.rst index e1a09c4fc39..74411383968 100644 --- a/doc/src/fix_qeq_reaxff.rst +++ b/doc/src/fix_qeq_reaxff.rst @@ -59,7 +59,7 @@ extracted from the :doc:`pair_style reaxff ` command and the ReaxFF force field file it reads in. If a file name is specified for *params*, then the parameters are taken from the specified file and the file must contain one line for each atom type. The latter -form must be used when performing QeQ with a non-ReaxFF potential. +form must be used when performing QEq with a non-ReaxFF potential. Each line should be formatted as follows: .. parsed-literal:: @@ -140,7 +140,8 @@ Related commands """""""""""""""" :doc:`pair_style reaxff `, :doc:`fix qeq/shielded `, -:doc:`fix acks2/reaxff `, :doc:`fix qtpie/reaxff ` +:doc:`fix acks2/reaxff `, :doc:`fix qtpie/reaxff `, +:doc:`fix qeq/rel/reaxff ` Default """"""" diff --git a/doc/src/fix_qeq_rel_reaxff.rst b/doc/src/fix_qeq_rel_reaxff.rst new file mode 100644 index 00000000000..98023ab51ad --- /dev/null +++ b/doc/src/fix_qeq_rel_reaxff.rst @@ -0,0 +1,200 @@ +.. index:: fix qeq/rel/reaxff + +fix qeq/rel/reaxff command +========================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + fix ID group-ID qeq/rel/reaxff Nevery cutlo cuthi tolerance params gfile args + +* ID, group-ID are documented in :doc:`fix ` command +* qeq/rel/reaxff = style name of this fix command +* Nevery = perform QEqR every this many steps +* cutlo,cuthi = lo and hi cutoff for Taper radius +* tolerance = precision to which charges will be equilibrated +* params = reaxff or a filename +* gfile = the name of a file containing Gaussian orbital exponents +* one or more keywords or keyword/value pairs may be appended + + .. parsed-literal:: + + keyword = *scale* or *maxiter* or *nowarn* + *scale* beta = set value of scaling factor *beta* (determines strength of electric polarization) + *maxiter* N = limit the number of iterations to *N* + *nowarn* = do not print a warning message if the maximum number of iterations is reached + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 1 all qeq/rel/reaxff 1 0.0 10.0 1.0e-6 reaxff exp.qeqr + fix 1 all qeq/rel/reaxff 1 0.0 10.0 1.0e-6 params.qeqr exp.qeqr scale 1.5 maxiter 500 nowarn + +Description +""""""""""" + +.. versionadded:: 2Apr2025 + +This fix implements the QEqR method :ref:`(Lalli) ` for charge +equilibration, which differs from the QEq charge equilibration method +:ref:`(Rappe and Goddard) ` only in how external electric fields +are accounted for. This fix therefore raises a warning when used without +:doc:`fix efield ` since :doc:`fix qeq/reaxff ` +should be used when no external electric field is present. Charges are +computed with the QEqR method by minimizing the electrostatic energy of +the system in the same way as the QEq method but where the absolute +electronegativity, :math:`\chi_i`, of each atom in the QEq method is +replaced with an effective electronegativity given by + +.. math:: + \chi_{\mathrm{r}i} = \chi_i + \frac{\sum_{j=1}^{N} \beta(\phi_i - \phi_j) S_{ij}} + {\sum_{m=1}^{N}S_{im}}, + +where :math:`N` is the number of atoms in the system, :math:`\beta` is a +scaling factor, :math:`\phi_i` and :math:`\phi_j` are the electric +potentials at the positions of atoms :math:`i` and :math:`j` due to the +external electric field and :math:`S_{ij}` is the overlap integral +between atoms :math:`i` and :math:`j`. This formulation is advantageous +over the method used by :doc:`fix qeq/reaxff ` to +account for an external electric field in that it permits periodic +boundaries in the direction of an external electric field and in +that it does not worsen long-range charge transfer seen with +QEq. See :ref:`Lalli ` for further details. + +This fix is typically used in conjunction with the ReaxFF force field +model as implemented in the :doc:`pair_style reaxff ` +command, but it can be used with any potential in LAMMPS, so long as it +defines and uses charges on each atom. For more technical details about +the charge equilibration performed by *fix qeq/rel/reaxff*, which is the +same as in :doc:`fix qeq/reaxff ` except for the use of +:math:`\chi_{\mathrm{r}i}`, please refer to :ref:`(Aktulga) +`. To be explicit, *fix qeq/rel/reaxff* replaces +:math:`\chi_k` of eq. 3 in :ref:`(Aktulga) ` with +:math:`\chi_{\mathrm{r}k}` when an external electric field is applied. + +This fix requires the absolute electronegativity, :math:`\chi`, in eV, +the self-Coulomb potential, :math:`\eta`, in eV, and the shielded +Coulomb constant, :math:`\gamma`, in :math:`\AA^{-1}`. If the *params* +setting above is the word "reaxff", then these are extracted from the +:doc:`pair_style reaxff ` command and the ReaxFF force +field file it reads in. If a file name is specified for *params*, then +the parameters are taken from the specified file and the file must +contain one line for each atom type. The latter form must be used when +using this fix with a non-ReaxFF potential. Each line should be +formatted as follows, ensuring that the parameters are given in units of +eV, eV, and :math:`\AA^{-1}`, respectively: + +.. parsed-literal:: + + itype chi eta gamma + +where *itype* is the atom type from 1 to Ntypes. Note that eta is +defined here as twice the eta value in the ReaxFF file. + +The overlap integrals :math:`S_{ij}` are computed by using normalized 1s +Gaussian type orbitals. The Gaussian orbital exponents, :math:`\alpha`, +that are needed to compute the overlap integrals are taken from the file +given by *gfile*. This file must contain one line for each atom type +and provide the Gaussian orbital exponent for each atom type in units of +inverse square Bohr radius. Each line should be formatted as follows: + +.. parsed-literal:: + + itype alpha + +Empty lines or any text following the pound sign (#) are ignored. An +example *gfile* for a system with two atom types is + +.. parsed-literal:: + + # An example gfile. Exponents are taken from Table 2.2 of Chen, J. (2009). + # Theory and applications of fluctuating-charge models. + # The units of the exponents are 1 / (Bohr radius)^2 . + 1 0.2240 # O + 2 0.5434 # H + +The optional *scale* keyword sets the value of :math:`\beta` in the +equation for :math:`\chi_{\mathrm{r}i}`. The default value is 1.0. + +The optional *maxiter* keyword allows changing the max number of +iterations in the linear solver. The default value is 200. + +The optional *nowarn* keyword silences the warning message printed when +the maximum number of iterations is reached. This can be useful for +comparing serial and parallel results where having the same fixed number +of iterations is desired, which can be achieved by using a very small +tolerance and setting *maxiter* to the desired number of iterations. + +.. note:: + + In order to solve the self-consistent equations for electronegativity + equalization, LAMMPS imposes the additional constraint that all the + charges in the fix group must add up to zero. The initial charge + assignments should also satisfy this constraint. LAMMPS will print a + warning if that is not the case. + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +No information about this fix is written to :doc:`binary restart files +`. This fix computes a global scalar (the number of +iterations) and a per-atom vector (the effective electronegativity), +which can be accessed by various :doc:`output commands `. +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. + +This fix is invoked during :doc:`energy minimization `. + +Restrictions +"""""""""""" + +This fix is part of the REAXFF package. It is only enabled if LAMMPS +was built with that package. See the :doc:`Build package +` page for more info. + +This fix does not correctly handle interactions involving multiple +periodic images of the same atom. Hence, it should not be used for +periodic cell dimensions smaller than the non-bonded cutoff radius, +which is typically :math:`10~\AA` for ReaxFF simulations. + +This fix may be used in combination with :doc:`fix efield ` +and will apply the external electric field during charge equilibration, +but there may be only one fix efield instance used and the electric +field must be applied to all atoms in the system. Consequently, `fix +efield` must be used with *group-ID* all and must not be used with the +keyword *region*. Equal-style variables can be used for electric field +vector components without any further settings. Atom-style variables can +be used for spatially-varying electric field vector components, but the +resulting electric potential must be specified as an atom-style variable +using the *potential* keyword for `fix efield`. + +Related commands +"""""""""""""""" + +:doc:`pair_style reaxff `, :doc:`fix qeq/reaxff `, +:doc:`fix acks2/reaxff `, :doc:`fix qtpie/reaxff ` + +Default +""""""" + +scale = 1.0 and maxiter = 200 + +---------- + +.. _lalli2: + +**(Lalli)** Lalli and Giusti, Journal of Chemical Physics, 162, 174311 (2025). + +.. _Rappe4: + +**(Rappe)** Rappe and Goddard III, Journal of Physical Chemistry, 95, +3358-3363 (1991). + +.. _qeq-Aktulga3: + +**(Aktulga)** Aktulga, Fogarty, Pandit, Grama, Parallel Computing, 38, +245-259 (2012). diff --git a/doc/src/fix_qtpie_reaxff.rst b/doc/src/fix_qtpie_reaxff.rst index e96cbec4592..643295dba49 100644 --- a/doc/src/fix_qtpie_reaxff.rst +++ b/doc/src/fix_qtpie_reaxff.rst @@ -21,8 +21,10 @@ Syntax .. parsed-literal:: - keyword = *maxiter* + keyword = *scale* or *maxiter* or *nowarn* + *scale* beta = set value of scaling factor *beta* (determines strength of electric polarization) *maxiter* N = limit the number of iterations to *N* + *nowarn* = do not print a warning message if the maximum number of iterations is reached Examples """""""" @@ -30,7 +32,7 @@ Examples .. code-block:: LAMMPS fix 1 all qtpie/reaxff 1 0.0 10.0 1.0e-6 reaxff exp.qtpie - fix 1 all qtpie/reaxff 1 0.0 10.0 1.0e-6 params.qtpie exp.qtpie maxiter 500 + fix 1 all qtpie/reaxff 1 0.0 10.0 1.0e-6 params.qtpie exp.qtpie scale 1.5 maxiter 500 nowarn Description """"""""""" @@ -46,7 +48,7 @@ same way as the QEq method but where the absolute electronegativity, electronegativity given by :ref:`(Chen) ` .. math:: - \chi_{\mathrm{eff},i} = \frac{\sum_{j=1}^{N} (\chi_i - \chi_j) S_{ij}} + \tilde{\chi}_{i} = \frac{\sum_{j=1}^{N} (\chi_i - \chi_j) S_{ij}} {\sum_{m=1}^{N}S_{im}}, which acts to penalize long-range charge transfer seen with the QEq charge @@ -57,16 +59,16 @@ and atom :math:`j`. The effect of an external electric field can be incorporated into the QTPIE method by modifying the absolute or effective electronegativities of each atom :ref:`(Chen) `. This fix models the effect of an external -electric field by using the effective electronegativity given in -:ref:`(Gergs) `: +electric field by using the effective electronegativity :ref:`(Lalli) ` .. math:: - \chi_{\mathrm{eff},i} = \frac{\sum_{j=1}^{N} (\chi_i - \chi_j + \phi_i - \phi_j) S_{ij}} + \tilde{\chi}_{\mathrm{r}i} = \frac{\sum_{j=1}^{N} (\chi_i - \chi_j + \beta(\phi_i - \phi_j)) S_{ij}} {\sum_{m=1}^{N}S_{im}}, -where :math:`\phi_i` and :math:`\phi_j` are the electric -potentials at the positions of atom :math:`i` and :math:`j` -due to the external electric field. +where :math:`\beta` is a scaling factor and :math:`\phi_i` and :math:`\phi_j` +are the electric potentials at the positions of atoms :math:`i` and :math:`j` +due to the external electric field. Additional details regarding the +implementation and performance of this fix are provided in :ref:`Lalli `. This fix is typically used in conjunction with the ReaxFF force field model as implemented in the :doc:`pair_style reaxff ` @@ -74,9 +76,12 @@ command, but it can be used with any potential in LAMMPS, so long as it defines and uses charges on each atom. For more technical details about the charge equilibration performed by `fix qtpie/reaxff`, which is the same as in :doc:`fix qeq/reaxff ` except for the use of -:math:`\chi_{\mathrm{eff},i}`, please refer to :ref:`(Aktulga) `. +:math:`\tilde{\chi}_{i}` or :math:`\tilde{\chi}_{\mathrm{r}i}`, +please refer to :ref:`(Aktulga) `. To be explicit, this fix replaces :math:`\chi_k` of eq. 3 in -:ref:`(Aktulga) ` with :math:`\chi_{\mathrm{eff},k}`. +:ref:`(Aktulga) ` with :math:`\tilde{\chi}_{k}` when no external +electric field is applied and with :math:`\tilde{\chi}_{\mathrm{r}k}` when an +external electric field is applied. This fix requires the absolute electronegativity, :math:`\chi`, in eV, the self-Coulomb potential, :math:`\eta`, in eV, and the shielded Coulomb @@ -97,7 +102,7 @@ respectively: where *itype* is the atom type from 1 to Ntypes. Note that eta is defined here as twice the eta value in the ReaxFF file. -The overlap integrals in the equation for :math:`\chi_{\mathrm{eff},i}` +The overlap integrals :math:`S_{ij}` are computed by using normalized 1s Gaussian type orbitals. The Gaussian orbital exponents, :math:`\alpha`, that are needed to compute the overlap integrals are taken from the file given by *gfile*. @@ -120,15 +125,26 @@ Empty lines or any text following the pound sign (#) are ignored. An example 1 0.2240 # O 2 0.5434 # H +The optional *scale* keyword sets the value of :math:`\beta` in the equation for +:math:`\tilde{\chi}_{\mathrm{r}i}`. This keyword only affects the computed charges +when :doc:`fix efield ` is used. The default value is 1.0. + The optional *maxiter* keyword allows changing the max number of iterations in the linear solver. The default value is 200. +The optional *nowarn* keyword silences the warning message printed +when the maximum number of iterations is reached. This can be +useful for comparing serial and parallel results where having the +same fixed number of iterations is desired, which can be achieved +by using a very small tolerance and setting *maxiter* to the desired +number of iterations. + .. note:: In order to solve the self-consistent equations for electronegativity equalization, LAMMPS imposes the additional constraint that all the - charges in the fix group must add up to zero. The initial charge - assignments should also satisfy this constraint. LAMMPS will print a + charges in the fix group must add up to zero. The initial charge + assignments should also satisfy this constraint. LAMMPS will print a warning if that is not the case. Restart, fix_modify, output, run start/stop, minimize info @@ -170,12 +186,13 @@ Related commands """""""""""""""" :doc:`pair_style reaxff `, :doc:`fix qeq/reaxff `, -:doc:`fix acks2/reaxff ` +:doc:`fix acks2/reaxff `, +:doc:`fix qeq/rel/reaxff ` Default """"""" -maxiter 200 +scale = 1.0 and maxiter = 200 ---------- @@ -189,10 +206,9 @@ maxiter 200 **(Chen)** Chen, Jiahao. Theory and applications of fluctuating-charge models. University of Illinois at Urbana-Champaign, 2009. -.. _Gergs: +.. _lalli: -**(Gergs)** Gergs, Dirkmann and Mussenbrock. -Journal of Applied Physics 123.24 (2018). +**(Lalli)** Lalli and Giusti, Journal of Chemical Physics, 162, 174311 (2025). .. _qeq-Aktulga2: diff --git a/doc/src/fix_reaxff_bonds.rst b/doc/src/fix_reaxff_bonds.rst index 15fd9abafad..1194af617c3 100644 --- a/doc/src/fix_reaxff_bonds.rst +++ b/doc/src/fix_reaxff_bonds.rst @@ -56,16 +56,28 @@ If the filename ends with ".gz", the output file is written in gzipped format. A gzipped dump file will be about 3x smaller than the text version, but will also take longer to write. +.. versionadded:: 2Apr2025 + +If the filename contains the wildcard character "\*", a new file is +created on every timestep there bond information is written. The "\*" +character is replaced with the timestep value. Note that the +:doc:`fix_modify pad ` command can be used so that all +timestep numbers have the same length by adding leading zeroes +(e.g. 00010 for a pad value of 5). The default pad value is 0, i.e. no +leading zeroes. + ---------- Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options -are relevant to this fix. No global or per-atom quantities are stored -by this fix for access by various :doc:`output commands `. -No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. +No information about this fix is written to :doc:`binary restart files +`. This fix supports the :doc:`fix_modify pad ` +option. No global or per-atom quantities are stored by this fix for +access by various :doc:`output commands `. No parameter +of this fix can be used with the *start/stop* keywords of the :doc:`run +` command. This fix is not invoked during :doc:`energy +minimization `. ---------- @@ -76,10 +88,10 @@ the :doc:`run ` command. This fix is not invoked during :doc:`energy minim Restrictions """""""""""" -The fix reaxff/bonds command requires that the :doc:`pair_style reaxff ` is invoked. This fix is part of the -REAXFF package. It is only enabled if LAMMPS was built with that -package. See the :doc:`Build package ` page for more -info. +The fix reaxff/bonds command requires that the :doc:`pair_style reaxff +` is invoked. This fix is part of the REAXFF package. It +is only enabled if LAMMPS was built with that package. See the +:doc:`Build package ` page for more info. To write gzipped bond files, you must compile LAMMPS with the -DLAMMPS_GZIP option. @@ -92,4 +104,4 @@ Related commands Default """"""" -none +pad = 0 diff --git a/doc/src/fix_reaxff_species.rst b/doc/src/fix_reaxff_species.rst index 107695f0f6e..badcf72a568 100644 --- a/doc/src/fix_reaxff_species.rst +++ b/doc/src/fix_reaxff_species.rst @@ -200,13 +200,16 @@ The 2 values in the global vector are as follows: The per-atom vector stores the molecule ID for each atom as identified by the fix. If an atom is not in a molecule, its ID will be 0. For atoms in the same molecule, the molecule ID for all of them -will be the same and will be equal to the smallest atom ID of -any atom in the molecule. +will be the same, and molecule IDs will range from 1 to the number +of molecules. No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. +This fix supports dynamic groups only if the *Nrepeat* setting is 1, +i.e. there is no averaging. + ---------- .. include:: accel_styles.rst diff --git a/doc/src/fix_set.rst b/doc/src/fix_set.rst new file mode 100644 index 00000000000..898bf6006db --- /dev/null +++ b/doc/src/fix_set.rst @@ -0,0 +1,175 @@ +.. index:: fix set + +fix set command +=============== + +Syntax +"""""" + +.. code-block:: LAMMPS + + fix ID group-ID set Nfreq rnflag set-args + +* ID, group-ID are documented in :doc:`fix ` command +* set = style name of this fix command +* Nfreq = reset per-atom properties every this many timesteps +* rnflag = 1 to reneighbor on next timestep, 0 to not +* set-args = identical to args for the :doc:`set ` command + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 10 all set 1 0 group all i_dump v_new + fix 10 all set 1 0 group all i_dump v_turnoff + +Description +""""""""""" + +.. versionadded:: 12Jun2025 + +Reset one or more properties of one or more atoms once every *Nfreq* +steps during a simulation. + +If the *rnflag* for reneighboring is set to 1, then a reneighboring +will be triggered on the next timestep (since the fix set operation +occurs at the end of the current timestep). This is important to do +if this command changes per-atom properties that need to be +communicated to ghost atoms. If this is not the case, an *rnflag* +setting of 0 can be used; reneighboring will only be triggered on +subsequent timesteps by the usual neighbor list criteria; see the +:doc:`neigh_modify command `. + +Here are two examples where an *rnflag* setting of 1 are needed. If a +custom per-atom property is changed and the :doc:`fix property/atom +` command to create the property used the *ghost +yes* keyword. Or if per-atom charges are changed, all pair styles +which compute Coulombic interactions require charge values for ghost +atoms. In both these examples, the re-neighboring will trigger the +changes in the owned atom properties to be immediately communicated to +ghost atoms. + +The arguments following *Nfreq* and *rnflag* are identical to those +allowed for the :doc:`set ` command, as in the examples above and +below. + +Note that the group-ID setting for this command is ignored. The +syntax for the :doc:`set ` arguments allows selection of which +atoms have their properties reset. + +This command can only be used to reset an atom property using a +per-atom variable. This option in allowed by many, but not all, of +the keyword/value pairs supported by the :doc:`set ` command. +The reason for this restriction is that if a per-atom variable is not +used, this command will typically not change atom properties during +the simulation. + +The :doc:`set ` command can be used with similar syntax to this +command to reset atom properties once before or between simulations. + +---------- + +Here is an example of input script commands which will output atoms +into a dump file only when their x-velocity crosses a threshold value +*vthresh* for the first time. Their position and x-velocity will then +be output every step for *twindow* timesteps. + +.. code-block:: LAMMPS + + variable vthresh equal 2 # threshold velocity + variable twindow equal 10 # dump for this many steps + # + # define custom property i_dump to store timestep threshold is crossed + # + fix 2 all property/atom i_dump + set group all i_dump -1 + # + # fix set command checks for threshold crossings every step + # resets i_dump from -1 to current timestep when crossing occurs + # + variable start atom "vx > v_vthresh && i_dump == -1" + variable new atom ternary(v_start,step,i_dump) + fix 3 all set 1 0 group all i_dump v_new + # + # dump command with thresh which enforces twindow + # + dump 1 all custom 1 tmp.dump id x y vx i_dump + variable dumpflag atom "i_dump >= 0 && (step-i_dump) < v_twindow" + dump_modify 1 thresh v_dumpflag == 1 + # + # run the simulation + # final dump with all atom IDs which crossed threshold on which timestep + # + run 1000 + write_dump all custom tmp.dump.final id i_dump modify thresh i_dump >= 0 + +The tmp.dump.final file lists which atoms crossed the velocity +threshold. This command will print the *twindow* timesteps when a +specific atom ID (104 in this case) was output in the tmp.dump file: + +.. code-block:: LAMMPS + + % grep "^104 " tmp.dump + +If these commands are used instead of the above, then an atom can +cross the velocity threshold multiple times, and will be output for +*twindow* timesteps each time. However the write_dump command is no +longer useful. + +.. code-block:: LAMMPS + + variable vthresh equal 2 # threshold velocity + variable twindow equal 10 # dump for this many steps + # + # define custom property i_dump to store timestep threshold is crossed + # + fix 2 all property/atom i_dump + set group all i_dump -1 + # + # fix set command checks for threshold crossings every step + # resets i_dump from -1 to current timestep when crossing occurs + # + variable start atom "vx > v_vthresh && i_dump == -1" + variable turnon atom ternary(v_start,step,i_dump) + variable stop atom "v_turnon >= 0 && (step-v_turnon) < v_twindow" + variable turnoff atom ternary(v_stop,v_turnon,-1) + fix 3 all set 1 0 group all i_dump v_turnoff + # + # dump command with thresh which enforces twindow + # + dump 1 all custom 1 tmp.dump id x y vx i_dump + variable dumpflag atom "i_dump >= 0 && (step-i_dump) < v_twindow" + dump_modify 1 thresh v_dumpflag == 1 + # + # run the simulation + # + run 1000 + +---------- + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +No information about this fix is written to :doc:`binary restart files +`. None of the :doc:`fix_modify ` options are +relevant to this fix. No global or per-atom quantities are stored by +this fix for access by various :doc:`output commands `. +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. + +Restrictions +"""""""""""" + +none + +Related commands +"""""""""""""""" + +:doc:`set ` + +Default +""""""" + +none diff --git a/doc/src/fix_sgcmc.rst b/doc/src/fix_sgcmc.rst index b9d933cec3a..0a4156a886d 100644 --- a/doc/src/fix_sgcmc.rst +++ b/doc/src/fix_sgcmc.rst @@ -30,7 +30,9 @@ Syntax N = number of times sampling window is moved during one MC cycle *window_size* frac frac = size of sampling window (must be between 0.5 and 1.0) - + *atomic/energy* yes/no + yes = use the atomic energy method to calculate energy changes + no = use the default method to calculate energy changes Examples """""""" @@ -127,6 +129,14 @@ The number of times the window is moved during a MC cycle is set using the parameter *window_moves* (see Sect. III.B in :ref:`Sadigh1 ` for details). +The *atomic/energy* keyword controls which method is used for calculating +the energy change when atom types are swapped. A value of *no* +uses the default method, see discussion below in Restrictions section. +A value of *yes* uses the atomic energy method, +if the method has been implemented for the LAMMPS energy model, +otherwise LAMMPS will exit with an error message. +So far this has only been implemented for EAM type potentials. + ------------ Restart, fix_modify, output, run start/stop, minimize info @@ -159,16 +169,26 @@ page for more info. This fix style requires an :doc:`atom style ` with per atom type masses. -At present the fix provides optimized subroutines for EAM type -potentials (see above) that calculate potential energy changes due to -*local* atom type swaps very efficiently. Other potentials are -supported by using the generic potential functions. This, however, will -lead to exceedingly slow simulations since it implies that the -energy of the *entire* system is recomputed at each MC trial step. If -other potentials are to be used it is strongly recommended to modify and -optimize the existing generic potential functions for this purpose. -Also, the generic energy calculation can not be used for parallel -execution i.e. it only works with a single MPI process. +The fix provides three methods for calculating the potential energy +change due to atom type swaps. For EAM type potentials, the default +method is a carefully optimized local energy change calculation that +is part of the source code for this fix. It takes advantage of the +specific computational and communication requirements of EAM. Customizing +the local method to handle other energy models such as Tersoff has been done, +but these cases are not supported in the public LAMMPS code. +For all other LAMMPS energy models, the default method calculates +the *total* potential energy of the system before and after each +atom type swap. This method does not depend on the details of the +energy model and so is guaranteed to be correct. It is also +orders of magnitude slower than the custom EAM calculation. +In addition, it can not be used with parallel execution i.e. only +a single MPI process is allowed. +The third method uses the *atomic/energy* keyword described above. +This allows parallel execution and it is also a local calculation, +making it only a bit slower than a fully-optimized local calculation. +So far, this has been implemented for EAM type potentials. +It is straightforward to extend this to other potentials, +requiring adding an atomic energy method to the pair style. ------------ @@ -180,6 +200,7 @@ The optional parameters default to the following values: * *randseed* = 324234 * *window_moves* = 8 * *window_size* = automatic +* *atomic/energy* = no ------------ diff --git a/doc/src/fix_wall_gran.rst b/doc/src/fix_wall_gran.rst index 25d659241cd..81a411ffc87 100644 --- a/doc/src/fix_wall_gran.rst +++ b/doc/src/fix_wall_gran.rst @@ -222,10 +222,10 @@ restart file, so that the operation of the fix continues in an uninterrupted fashion. If the :code:`contacts` option is used, this fix generates a per-atom array -with 8 columns as output, containing the contact information for owned +with at least 8 columns as output, containing the contact information for owned particles (nlocal on each processor). All columns in this per-atom array will -be zero if no contact has occurred. The values of these columns are listed in -the following table: +be zero if no contact has occurred. The first 8 values of these columns are +listed in the following table. +-------+----------------------------------------------------+----------------+ | Index | Value | Units | @@ -248,6 +248,14 @@ the following table: | 8 | Radius :math:`r` of atom | distance units | +-------+----------------------------------------------------+----------------+ +If a granular sub-model calculates additional contact information (e.g. the +heat sub-models calculate the amount of heat exchanged), these quantities +are appended to the end of this array. First, any extra values from the +normal sub-model are appended followed by the damping, tangential, rolling, +twisting, then heat models. See the descriptions of granular sub-models in +the :doc:`pair granular ` page for information on any extra +quantities. + None of the :doc:`fix_modify ` options are relevant to this fix. No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. This fix is not invoked during :doc:`energy diff --git a/doc/src/fix_wall_gran_region.rst b/doc/src/fix_wall_gran_region.rst index 0a4343493b9..4ad3b9d6c52 100644 --- a/doc/src/fix_wall_gran_region.rst +++ b/doc/src/fix_wall_gran_region.rst @@ -243,10 +243,10 @@ uninterrupted fashion. with a different region ID. If the :code:`contacts` option is used, this fix generates a per-atom array -with 8 columns as output, containing the contact information for owned +with at least 8 columns as output, containing the contact information for owned particles (nlocal on each processor). All columns in this per-atom array will -be zero if no contact has occurred. The values of these columns are listed in -the following table: +be zero if no contact has occurred. The first 8 values of these columns are +listed in the following table. +-------+----------------------------------------------------+----------------+ | Index | Value | Units | @@ -269,6 +269,14 @@ the following table: | 8 | Radius :math:`r` of atom | distance units | +-------+----------------------------------------------------+----------------+ +If a granular sub-model calculates additional contact information (e.g. the +heat sub-models calculate the amount of heat exchanged), these quantities +are appended to the end of this array. First, any extra values from the +normal sub-model are appended followed by the damping, tangential, rolling, +twisting, then heat models. See the descriptions of granular sub-models in +the :doc:`pair granular ` page for information on any extra +quantities. + None of the :doc:`fix_modify ` options are relevant to this fix. No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. This fix is not invoked during :doc:`energy diff --git a/doc/src/fix_wall_piston.rst b/doc/src/fix_wall_piston.rst index d60d8cb7319..9102cc579eb 100644 --- a/doc/src/fix_wall_piston.rst +++ b/doc/src/fix_wall_piston.rst @@ -33,7 +33,7 @@ Syntax *box* = the wall position is defined in simulation box units .. - FIXME: There are several "undocumented" key words for this fix: *rough*, + FIXME: There are several "undocumented" keywords for this fix: *rough*, *rampNL1*, *rampNL2*, *rampNL3*, *rampNL4*, and *rampNL5*. Examples diff --git a/doc/src/geturl.rst b/doc/src/geturl.rst index acf1e21a3ec..11145f898a1 100644 --- a/doc/src/geturl.rst +++ b/doc/src/geturl.rst @@ -58,6 +58,32 @@ behave as expected. If the argument is *no*, geturl will operate silently and only report the error status number provided by libcurl, in case of a failure. +.. _geturl_proxy: + +.. admonition:: Using *geturl* with proxies for http or https + :class: note + + The `libcurl library `_ supports `routing + traffic through proxies + `_ by setting + suitable environment variables (e.g. ``http_proxy`` or + ``https_proxy``) as required by some institutional or corporate + security protocols. In that case you probably also want to use the + *verify* *no* setting. + + Using a proxy may also be needed if you are running on an HPC cluster + where only the login or head nodes have access to the internet, but + not the compute nodes. In this case the following input can be adapted + and used for your local HPC environment: + + .. code-block:: LAMMPS + + variable headnode getenv PBS_O_HOST # use SLURM_SUBMIT_HOST when using SLURM instead of Torque/PBS + shell ssh -N -f -D 8001 ${headnode} # start SOCKS5 proxy with backgrounded ssh connection to cluster head node + shell putenv http_proxy=socks5://localhost:8001 https_proxy=socks5://localhost:8001 + geturl https://download.lammps.org/tars/SHA256SUMS # download a file using proxy + shell head SHA256SUMS # check if the download was successful + ---------- Restrictions diff --git a/doc/src/kspace_modify.rst b/doc/src/kspace_modify.rst index c40ba70ef0a..b300213a3b1 100644 --- a/doc/src/kspace_modify.rst +++ b/doc/src/kspace_modify.rst @@ -412,11 +412,9 @@ slab correction has also been extended to point dipole interactions .. note:: If you wish to apply an electric field in the Z-direction, in - conjunction with the *slab* keyword, you should do it by adding - explicit charged particles to the +/- Z surfaces. If you do it via - the :doc:`fix efield ` command, it will not give the correct - dielectric constant due to the Yeh/Berkowitz :ref:`(Yeh) ` correction - not being compatible with how :doc:`fix efield ` works. + conjunction with the *slab* keyword, you can do it either by + adding explicit oppositely charged particles to the +/- Z surfaces, + or by using the :doc:`fix efield ` command. ---------- diff --git a/doc/src/kspace_style.rst b/doc/src/kspace_style.rst index e7d5e93d72f..3f9bdbb7479 100644 --- a/doc/src/kspace_style.rst +++ b/doc/src/kspace_style.rst @@ -32,6 +32,7 @@ .. index:: kspace_style msm/cg/omp .. index:: kspace_style msm/dielectric .. index:: kspace_style scafacos +.. index:: kspace_style zero kspace_style command ==================== @@ -43,7 +44,7 @@ Syntax kspace_style style value -* style = *none* or *ewald* or *ewald/dipole* or *ewald/dipole/spin* or *ewald/disp* or *ewald/disp/dipole* or *ewald/omp* or *ewald/electrode* or *pppm* or *pppm/cg* or *pppm/disp* or *pppm/tip4p* or *pppm/stagger* or *pppm/disp/tip4p* or *pppm/gpu* or *pppm/intel* or *pppm/disp/intel* or *pppm/kk* or *pppm/omp* or *pppm/cg/omp* or *pppm/disp/tip4p/omp* or *pppm/tip4p/omp* or *pppm/dielectic* or *pppm/disp/dielectric* or *pppm/electrode* or *pppm/electrode/intel* or *msm* or *msm/cg* or *msm/omp* or *msm/cg/omp* or *msm/dielectric* or *scafacos* +* style = *none* or *ewald* or *ewald/dipole* or *ewald/dipole/spin* or *ewald/disp* or *ewald/disp/dipole* or *ewald/omp* or *ewald/electrode* or *pppm* or *pppm/cg* or *pppm/disp* or *pppm/tip4p* or *pppm/stagger* or *pppm/disp/tip4p* or *pppm/gpu* or *pppm/intel* or *pppm/disp/intel* or *pppm/kk* or *pppm/omp* or *pppm/cg/omp* or *pppm/disp/tip4p/omp* or *pppm/tip4p/omp* or *pppm/dielectic* or *pppm/disp/dielectric* or *pppm/electrode* or *pppm/electrode/intel* or *msm* or *msm/cg* or *msm/omp* or *msm/cg/omp* or *msm/dielectric* or *scafacos* or *zero* .. parsed-literal:: @@ -121,6 +122,7 @@ Syntax *scafacos* values = method accuracy method = fmm or p2nfft or p3m or ewald or direct accuracy = desired relative error in forces + *zero* value = none Examples """""""" @@ -132,6 +134,7 @@ Examples kspace_style msm 1.0e-4 kspace_style scafacos fmm 1.0e-4 kspace_style none + kspace_style zero Used in input scripts: @@ -375,6 +378,13 @@ other ScaFaCoS options currently exposed to LAMMPS. ---------- +.. versionadded:: 12Jun2025 + +The *zero* style does not do any calculations, but is compatible +with all pair styles that require some version of a kspace style. + +---------- + The specified *accuracy* determines the relative RMS error in per-atom forces calculated by the long-range solver. It is set as a dimensionless number, relative to the force that two unit point diff --git a/doc/src/min_modify.rst b/doc/src/min_modify.rst index f4a706e75cc..9e4cb4fbc6d 100644 --- a/doc/src/min_modify.rst +++ b/doc/src/min_modify.rst @@ -84,10 +84,10 @@ energy after) and that difference may be smaller than machine epsilon even if atoms could move in the gradient direction to reduce forces further. -The choice of a norm can be modified for the min styles *cg*, *sd*\ -, *quickmin*, *fire*, *fire/old*, *spin*, *spin/cg* and -*spin/lbfgs* using the *norm* keyword. The default *two* norm computes -the 2-norm (Euclidean length) of the global force vector: +The choice of a norm can be modified for the min styles *cg*, *sd*, +*quickmin*, *fire*, *spin*, *spin/cg*, and *spin/lbfgs* using the +*norm* keyword. The default *two* norm computes the 2-norm +(Euclidean length) of the global force vector: .. math:: || \vec{F} ||_{2} = \sqrt{\vec{F}_1^2+ \cdots + \vec{F}_N^2} @@ -98,14 +98,14 @@ all atoms .. math:: - || \vec{F} ||_{max} = {\rm max}\left(||\vec{F}_1||, \cdots, ||\vec{F}_N||\right) + || \vec{F} ||_{max} = \mathrm{max}\left(||\vec{F}_1||, \cdots, ||\vec{F}_N||\right) The *inf* norm takes the maximum component across the forces of all atoms in the system: .. math:: - || \vec{F} ||_{inf} = {\rm max}\left(|F_1^1|, |F_1^2|, |F_1^3| \cdots, |F_N^1|, |F_N^2|, |F_N^3|\right) + || \vec{F} ||_{inf} = \mathrm{max}\left(|F_1^1|, |F_1^2|, |F_1^3| \cdots, |F_N^1|, |F_N^2|, |F_N^3|\right) For the min styles *spin*, *spin/cg* and *spin/lbfgs*, the force norm is replaced by the spin-torque norm. @@ -160,9 +160,9 @@ that modifies the bias and scaling of the velocities of the atoms during the mixing step :ref:`(Echeverri Restrepo) `. This can lead to faster convergence of the minimizer. -The :doc:`min_style ` *fire* is an optimized implementation of -:doc:`min_style ` *fire/old*. It can however behave similarly -to the *fire/old* style by using the following set of parameters: +The :doc:`min_style ` *fire* is an optimized implementation. +It can behave similarly to the previous version by using the following +set of parameters: .. code-block:: LAMMPS diff --git a/doc/src/min_spin.rst b/doc/src/min_spin.rst index 9b6841ae8c3..c6ae2f26b15 100644 --- a/doc/src/min_spin.rst +++ b/doc/src/min_spin.rst @@ -50,9 +50,9 @@ system: .. math:: - {\Delta t}_{\rm max} = \frac{2\pi}{\kappa \left|\vec{\omega}_{\rm max} \right|} + {\Delta t}_\mathrm{max} = \frac{2\pi}{\kappa \left|\vec{\omega}_\mathrm{max} \right|} -with :math:`\left|\vec{\omega}_{\rm max}\right|` the norm of the largest precession +with :math:`\left|\vec{\omega}_\mathrm{max}\right|` the norm of the largest precession frequency in the system (across all processes, and across all replicas if a spin/neb calculation is performed). diff --git a/doc/src/minimize.rst b/doc/src/minimize.rst index 56efa12f447..84ee4b99fc8 100644 --- a/doc/src/minimize.rst +++ b/doc/src/minimize.rst @@ -89,8 +89,8 @@ be more robust than previous line searches we have tried. The backtracking method is described in Nocedal and Wright's Numerical Optimization (Procedure 3.1 on p 41). -The :doc:`minimization styles ` *quickmin*, *fire* and -*fire/old* perform damped dynamics using an Euler integration step. Thus +The :doc:`minimization styles ` *quickmin* and *fire* +perform damped dynamics using an Euler integration step. Thus they require a :doc:`timestep ` be defined. .. note:: @@ -108,12 +108,12 @@ potential energy of the system as a function of the N atom coordinates: .. math:: - E(r_1,r_2, \ldots ,r_N) = & \sum_{i,j} E_{\it pair}(r_i,r_j) + - \sum_{ij} E_{\it bond}(r_i,r_j) + - \sum_{ijk} E_{\it angle}(r_i,r_j,r_k) + \\ - & \sum_{ijkl} E_{\it dihedral}(r_i,r_j,r_k,r_l) + - \sum_{ijkl} E_{\it improper}(r_i,r_j,r_k,r_l) + - \sum_i E_{\it fix}(r_i) + E(r_1,r_2, \ldots ,r_N) = & \sum_{i,j} E_{pair}(r_i,r_j) + + \sum_{ij} E_{bond}(r_i,r_j) + + \sum_{ijk} E_{angle}(r_i,r_j,r_k) + \\ + & \sum_{ijkl} E_{dihedral}(r_i,r_j,r_k,r_l) + + \sum_{ijkl} E_{improper}(r_i,r_j,r_k,r_l) + + \sum_i E_{fix}(r_i) where the first term is the sum of all non-bonded :doc:`pairwise interactions ` including :doc:`long-range Coulombic diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index 903084379b1..f7febd02d17 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -34,7 +34,7 @@ Syntax *ioff* value = Ioff Ioff = offset to add to improper types *scale* value = sfactor - sfactor = scale factor to apply to the size and mass of the molecule + sfactor = scale factor to apply to the size, mass, and dipole of the molecule Examples """""""" @@ -42,6 +42,7 @@ Examples .. code-block:: LAMMPS molecule 1 mymol.txt + molecule water tip3p.json molecule 1 co2.txt h2o.txt molecule CO2 co2.txt boff 3 aoff 2 molecule 1 mymol.txt offset 6 9 18 23 14 @@ -65,7 +66,7 @@ templates include: * :doc:`atom_style template ` The ID of a molecule template can only contain alphanumeric characters -and underscores. +and underscores, same as other IDs in LAMMPS. A single template can contain multiple molecules, listed one per file. Some of the commands listed above currently use only the first @@ -74,6 +75,11 @@ contains multiple molecules. The :doc:`atom_style template ` command allows multiple-molecule templates to define a system with more than one templated molecule. +The molecule file can be either in a *native* format or in `JSON format +`_. The details of the two formats are described +below. When referencing multiple molecule files in a single *molecule* +command, each of those files may be either format. + Each filename can be followed by optional keywords which are applied only to the molecule in the file as used in this template. This is to make it easy to use the same molecule file in different molecule @@ -95,40 +101,45 @@ use that attribute (e.g. no bonds). labels will determine the actual types directly depending on the current :doc:`labelmap ` settings. -The *scale* keyword scales the size of the molecule. This can be -useful for modeling polydisperse granular rigid bodies. The scale -factor is applied to each of these properties in the molecule file, if -they are defined: the individual particle coordinates (Coords -section), the individual mass of each particle (Masses section), the -individual diameters of each particle (Diameters section), the total -mass of the molecule (header keyword = mass), the center-of-mass of -the molecule (header keyword = com), and the moments of inertia of the -molecule (header keyword = inertia). +The *scale* keyword scales the size of the molecule. This can be useful +for modeling polydisperse granular rigid bodies. The scale factor is +applied to each of these properties in the molecule file, if they are +defined: the individual particle coordinates (Coords or "coords" +section), the individual mass of each particle (Masses or "masses" +section), the individual diameters of each particle (Diameters or +"diameters" section), the per-atom dipoles (Dipoles or "dipoles" +section) the total mass of the molecule (header keyword = mass), the +center-of-mass of the molecule (header keyword = com), and the moments +of inertia of the molecule (header keyword = inertia). .. note:: The molecule command can be used to define molecules with bonds, - angles, dihedrals, impropers, or special bond lists of neighbors + angles, dihedrals, impropers, and special bond lists of neighbors within a molecular topology, so that you can later add the molecules to your simulation, via one or more of the commands listed above. - Since this topology-related information requires that suitable storage - is reserved when LAMMPS creates the simulation box (e.g. when using - the :doc:`create_box ` command or the - :doc:`read_data ` command) suitable space has to be reserved - so you do not overflow those pre-allocated data structures when adding - molecules later. Both the :doc:`create_box ` command and - the :doc:`read_data ` command have "extra" options which - ensure space is allocated for storing topology info for molecules that - are added later. + Since this topology-related information requires that suitable + storage is reserved when LAMMPS creates the simulation box (e.g. when + using the :doc:`create_box ` command or the + :doc:`read_data ` command) suitable space has to be + reserved at that step so you do not overflow those pre-allocated data + structures when adding molecules later. Both the :doc:`create_box + ` command and the :doc:`read_data ` command + have "extra" options which ensure extra space is allocated for + storing topology info for molecules that are added later. This + feature is *not* available for the :doc:`read_restart command + `, thus binary restart files need to be converted + to data files first. ---------- -Format of a molecule file -""""""""""""""""""""""""" +Format of a native molecule file +"""""""""""""""""""""""""""""""" -The format of an individual molecule file looks similar but is -different than that of a data file read by the :doc:`read_data ` -commands. Here is a simple example for a TIP3P water molecule: +The format of an "native" individual molecule file looks similar but is +*different* from that of a data file read by the :doc:`read_data +` commands. Here is a simple example for a TIP3P water +molecule: .. code-block:: @@ -669,6 +680,191 @@ the file format. ---------- +Format of a JSON molecule file +"""""""""""""""""""""""""""""" + +.. versionadded:: 12Jun2025 + +The format of a JSON format individual molecule file must follow the +`JSON format `_, which evolved from the +JavaScript programming language as a programming-language-neutral data +interchange language. The JSON syntax is independent of its content, +and thus the data in the file must follow suitable conventions to be +correctly processed. LAMMPS provides a `JSON schema file +`_ for JSON format molecule files in the +:ref:`tools/json folder ` to represent those conventions. Using +the schema file any JSON format molecule files can be validated. +Validating a particular JSON format molecule file against this schema +ensures that both, the JSON syntax requirement *and* the LAMMPS +conventions for molecule templates are followed. This is a formal check +only and thus it **cannot** check whether the file contents are +physically meaningful. + +Here is a simple example for the same TIP3P water molecule from above in +JSON format and also using :doc:`type labels ` instead of +numeric types: + +.. code-block:: json + + { + "application": "LAMMPS", + "format": "molecule", + "revision": 1, + "title": "Water molecule. TIP3P geometry", + "schema": "https://download.lammps.org/json/molecule-schema.json", + "units": "real", + "coords": { + "format": ["atom-id", "x", "y", "z"], + "data": [ + [1, 0.00000, -0.06556, 0.00000], + [2, 0.75695, 0.52032, 0.00000], + [3, -0.75695, 0.52032, 0.00000] + ] + }, + "types": { + "format": ["atom-id", "type"], + "data": [ + [1, "OW"], + [2, "HO1"], + [3, "HO1"] + ] + }, + "charges": { + "format": ["atom-id", "charge"], + "data": [ + [1, -0.834], + [2, 0.417], + [3, 0.417] + ] + }, + "bonds": { + "format": ["bond-type", "atom1", "atom2"], + "data": [ + ["OW-HO1", 1, 2], + ["OW-HO1", 1, 3] + ] + }, + "angles": { + "format": ["angle-type", "atom1", "atom2", "atom3"], + "data": [ + ["HO1-OW-HO1", 2, 1, 3] + ] + } + } + +Unlike with the native molecule file format, there are no header or body +sections, just a list of keywords with associated data. JSON format +data is read, parsed, and stored in an internal dictionary data +structure in one step and thus the order of keywords is not relevant. + +Data for keywords is either provided directly following the keyword or +as a *data block*. A *data block* is a list that has to include two +keywords, "format" and "data", where the former lists keywords of the +properties that are stored in the columns of the "data" lists. The +names and order of entries in the "format" list (and thus how the data +is interpreted) are currently fixed. + +Since the length of the various lists can be easily obtained from the +internal data structure, several header keywords of the "native" molecule +file are not needed. On the other hand, some additional keywords are +required to identify the conventions applied to the generic JSON file +format. The structure of the data itself mostly follows what is used +for the "native" molecule file format. + +.. list-table:: + :header-rows: 1 + + * - Keyword + - Argument(s) + - Required + - Description + * - application + - "LAMMPS" + - yes + - indicates a LAMMPS JSON file; files from other applications may be accepted in the future + * - format + - "molecule" + - yes + - indicates a molecule template file + * - revision + - an integer + - yes + - currently 1, to facility backward compatibility on changes to the conventions + * - title + - a string + - no + - information about the template which will echoed to the screen and log + * - schema + - URL as string + - no + - location of a JSON schema file for validating the molecule file format + * - units + - a string + - no + - indicates :doc:`units settings ` for this molecule template + * - com + - list with 3 doubles + - no + - overrides the auto-computed center-of-mass for the template + * - masstotal + - double + - no + - overrides the auto-computed total mass for the template + * - inertia + - list with 6 doubles + - no + - overrides the auto-computed moments of inertia + * - coords + - a data block + - no + - contains atom positions with the format "atom-id", "x", "y", "z" (same as Coords) + * - types + - a data block + - yes + - assigns atom types to atoms with the format "atom-id", "type" (same as Types) + * - molecule + - a data block + - no + - assigns molecule-IDs to atoms with the format "atom-id", "molecule-id" (same as Molecules) + * - fragments + - a data block + - no + - assigns atom-ids to fragment-IDs with the format "fragment-id", "atom-id-list" (same as Fragments) + * - charges + - a data block + - no + - assigns charges to atoms with the format "atom-id", "charge" (same as Charges) + * - dipoles + - a data block + - no + - assigns point dipoles to atoms with the format "atom-id", "mux", "muy", "muz" (same as Dipoles) + * - diameters + - a data block + - no + - assigns diameters to atoms with the format "atom-id", "diameter" (same as Diameters) + * - masses + - a data block + - no + - assigns per-atom masses to atoms with the format "atom-id", "mass" (same as Masses) + * - bonds + - a data block + - no + - defines bonds in the molecule template with the format "bond-type", "atom1", "atom2" (same as Bonds without bond-ID) + * - angles + - a data block + - no + - defines angles in the molecule template with the format "angle-type", "atom1", "atom2", "atom3" (same as Angles without angle-ID) + * - dihedrals + - a data block + - no + - defines dihedrals in the molecule template with the format "dihedral-type", "atom1", "atom2", "atom3", "atom4" (same as Dihedrals without dihedral-ID) + * - impropers + - a data block + - no + - defines impropers in the molecule template with the format "improper-type", "atom1", "atom2", "atom3", "atom4" (same as Impropers without improper-ID) + +---------- + Restrictions """""""""""" diff --git a/doc/src/neb_spin.rst b/doc/src/neb_spin.rst index 62ca9f32cbd..ba8ea3a7cda 100644 --- a/doc/src/neb_spin.rst +++ b/doc/src/neb_spin.rst @@ -148,7 +148,7 @@ spin i, :math:`\omega_i^{\nu}` is a rotation angle defined as: .. math:: - \omega_i^{\nu} = (\nu - 1) \Delta \omega_i {\rm ~~and~~} \Delta \omega_i = \frac{\omega_i}{Q-1} + \omega_i^{\nu} = (\nu - 1) \Delta \omega_i \mathrm{~~and~~} \Delta \omega_i = \frac{\omega_i}{Q-1} with :math:`\nu` the image number, Q the total number of images, and :math:`\omega_i` the total rotation between the initial and final spins. diff --git a/doc/src/neighbor.rst b/doc/src/neighbor.rst index 12d6d91fde0..8ccd1fb50da 100644 --- a/doc/src/neighbor.rst +++ b/doc/src/neighbor.rst @@ -11,7 +11,7 @@ Syntax neighbor skin style * skin = extra distance beyond force cutoff (distance units) -* style = *bin* or *nsq* or *multi* or *multi/old* +* style = *bin* or *nsq* or *multi* Examples """""""" @@ -83,16 +83,6 @@ is customized or not, also see the :doc:`comm_modify mode multi ` command for communication options that further improve performance in a manner consistent with neighbor style multi. -An alternate style, *multi/old*, sets the bin size to 1/2 of the shortest -cutoff distance and multiple sets of bins are defined to search over for -different atom types. This algorithm used to be the default *multi* -algorithm in LAMMPS but was found to be significantly slower than the new -approach. For the dense binary system, computational costs still grew as -:math:`\lambda^{2d}` at large enough :math:`\lambda`. This is equivalent -to the default style, albeit with a smaller prefactor. For now we are -keeping the old option in case there are use cases where multi/old -outperforms the new multi style. - .. note:: If there are multiple sub-styles in a :doc:`hybrid/overlay pair style diff --git a/doc/src/package.rst b/doc/src/package.rst index ddb36560279..cde9855c5fb 100644 --- a/doc/src/package.rst +++ b/doc/src/package.rst @@ -15,115 +15,115 @@ Syntax .. parsed-literal:: - *gpu* args = Ngpu keyword value ... - Ngpu = # of GPUs per node - zero or more keyword/value pairs may be appended - keywords = *neigh* or *newton* or *pair/only* or *binsize* or *split* or *gpuID* or *tpa* or *blocksize* or *omp* or *platform* or *device_type* or *ocl_args* - *neigh* value = *yes* or *no* - *yes* = neighbor list build on GPU (default) - *no* = neighbor list build on CPU - *newton* = *off* or *on* - *off* = set Newton pairwise flag off (default and required) - *on* = set Newton pairwise flag on (currently not allowed) - *pair/only* = *off* or *on* - *off* = apply "gpu" suffix to all available styles in the GPU package (default) - *on* = apply "gpu" suffix only pair styles - *binsize* value = size - size = bin size for neighbor list construction (distance units) - *split* = fraction - fraction = fraction of atoms assigned to GPU (default = 1.0) - *tpa* value = Nlanes - Nlanes = # of GPU vector lanes (CUDA threads) used per atom - *blocksize* value = size - size = thread block size for pair force computation - *omp* value = Nthreads - Nthreads = number of OpenMP threads to use on CPU (default = 0) - *platform* value = id - id = For OpenCL, platform ID for the GPU or accelerator - *gpuID* values = id - id = ID of first GPU to be used on each node - *device_type* value = *intelgpu* or *nvidiagpu* or *amdgpu* or *applegpu* or *generic* or *custom*,val1,val2,... - val1,val2,... = custom OpenCL accelerator configuration parameters (see below for details) - *ocl_args* value = args - args = List of additional OpenCL compiler arguments delimited by colons - *intel* args = NPhi keyword value ... - Nphi = # of co-processors per node - zero or more keyword/value pairs may be appended - keywords = *mode* or *omp* or *lrt* or *balance* or *ghost* or *tpc* or *tptask* or *pppm_table* or *no_affinity* - *mode* value = *single* or *mixed* or *double* - single = perform force calculations in single precision - mixed = perform force calculations in mixed precision - double = perform force calculations in double precision - *omp* value = Nthreads - Nthreads = number of OpenMP threads to use on CPU (default = 0) - *lrt* value = *yes* or *no* - *yes* = use additional thread dedicated for some PPPM calculations - *no* = do not dedicate an extra thread for some PPPM calculations - *balance* value = split - split = fraction of work to offload to co-processor, -1 for dynamic - *ghost* value = *yes* or *no* - *yes* = include ghost atoms for offload - *no* = do not include ghost atoms for offload - *tpc* value = Ntpc - Ntpc = max number of co-processor threads per co-processor core (default = 4) - *tptask* value = Ntptask - Ntptask = max number of co-processor threads per MPI task (default = 240) - *pppm_table* value = *yes* or *no* - *yes* = Precompute pppm values in table (doesn't change accuracy) - *no* = Compute pppm values on the fly - *no_affinity* values = none - *kokkos* args = keyword value ... - zero or more keyword/value pairs may be appended - keywords = *neigh* or *neigh/qeq* or *neigh/thread* or *neigh/transpose* or *newton* or *binsize* or *comm* or *comm/exchange* or *comm/forward* or *comm/pair/forward* or *comm/fix/forward* or *comm/reverse* or *comm/pair/reverse* or *sort* or *atom/map* or *gpu/aware* or *pair/only* - *neigh* value = *full* or *half* - full = full neighbor list - half = half neighbor list built in thread-safe manner - *neigh/qeq* value = *full* or *half* - full = full neighbor list - half = half neighbor list built in thread-safe manner - *neigh/thread* value = *off* or *on* - *off* = thread only over atoms - *on* = thread over both atoms and neighbors - *neigh/transpose* value = *off* or *on* - *off* = use same memory layout for GPU neigh list build as pair style - *on* = use transposed memory layout for GPU neigh list build - *newton* = *off* or *on* - *off* = set Newton pairwise and bonded flags off - *on* = set Newton pairwise and bonded flags on - *binsize* value = size - size = bin size for neighbor list construction (distance units) - *comm* value = *no* or *host* or *device* - use value for comm/exchange and comm/forward and comm/pair/forward and comm/fix/forward and comm/reverse - *comm/exchange* value = *no* or *host* or *device* - *comm/forward* value = *no* or *host* or *device* - *comm/pair/forward* value = *no* or *device* - *comm/fix/forward* value = *no* or *device* - *comm/reverse* value = *no* or *host* or *device* - *no* = perform communication pack/unpack in non-KOKKOS mode - *host* = perform pack/unpack on host (e.g. with OpenMP threading) - *device* = perform pack/unpack on device (e.g. on GPU) - *comm/pair/reverse* value = *no* or *device* - *no* = perform communication pack/unpack in non-KOKKOS mode - *device* = perform pack/unpack on device (e.g. on GPU) - *sort* value = *no* or *device* - *no* = perform atom sorting in non-KOKKOS mode - *device* = perform atom sorting on device (e.g. on GPU) - *atom/map* value = *no* or *device* - *no* = build atom map in non-KOKKOS mode - *device* = build atom map on device (e.g. on GPU) - *gpu/aware* = *off* or *on* - *off* = do not use GPU-aware MPI - *on* = use GPU-aware MPI (default) - *pair/only* = *off* or *on* - *off* = use device acceleration (e.g. GPU) for all available styles in the KOKKOS package (default) - *on* = use device acceleration only for pair styles (and host acceleration for others) - *omp* args = Nthreads keyword value ... - Nthreads = # of OpenMP threads to associate with each MPI process - zero or more keyword/value pairs may be appended - keywords = *neigh* - *neigh* value = *yes* or *no* - *yes* = threaded neighbor list build (default) - *no* = non-threaded neighbor list build + *gpu* args = Ngpu keyword value ... + Ngpu = # of GPUs per node + zero or more keyword/value pairs may be appended + keywords = *neigh* or *newton* or *pair/only* or *binsize* or *split* or *gpuID* or *tpa* or *blocksize* or *omp* or *platform* or *device_type* or *ocl_args* + *neigh* value = *yes* or *no* + *yes* = neighbor list build on GPU (default) + *no* = neighbor list build on CPU + *newton* = *off* or *on* + *off* = set Newton pairwise flag off (default and required) + *on* = set Newton pairwise flag on (currently not allowed) + *pair/only* = *off* or *on* + *off* = apply "gpu" suffix to all available styles in the GPU package (default) + *on* = apply "gpu" suffix only pair styles + *binsize* value = size + size = bin size for neighbor list construction (distance units) + *split* = fraction + fraction = fraction of atoms assigned to GPU (default = 1.0) + *tpa* value = Nlanes + Nlanes = # of GPU vector lanes (CUDA threads) used per atom + *blocksize* value = size + size = thread block size for pair force computation + *omp* value = Nthreads + Nthreads = number of OpenMP threads to use on CPU (default = 0) + *platform* value = id + id = For OpenCL, platform ID for the GPU or accelerator + *gpuID* values = id + id = ID of first GPU to be used on each node + *device_type* value = *intelgpu* or *nvidiagpu* or *amdgpu* or *applegpu* or *generic* or *custom*,val1,val2,... + val1,val2,... = custom OpenCL accelerator configuration parameters (see below for details) + *ocl_args* value = args + args = List of additional OpenCL compiler arguments delimited by colons + *intel* args = NPhi keyword value ... + Nphi = # of co-processors per node + zero or more keyword/value pairs may be appended + keywords = *mode* or *omp* or *lrt* or *balance* or *ghost* or *tpc* or *tptask* or *pppm_table* or *no_affinity* + *mode* value = *single* or *mixed* or *double* + single = perform force calculations in single precision + mixed = perform force calculations in mixed precision + double = perform force calculations in double precision + *omp* value = Nthreads + Nthreads = number of OpenMP threads to use on CPU (default = 0) + *lrt* value = *yes* or *no* + *yes* = use additional thread dedicated for some PPPM calculations + *no* = do not dedicate an extra thread for some PPPM calculations + *balance* value = split + split = fraction of work to offload to co-processor, -1 for dynamic + *ghost* value = *yes* or *no* + *yes* = include ghost atoms for offload + *no* = do not include ghost atoms for offload + *tpc* value = Ntpc + Ntpc = max number of co-processor threads per co-processor core (default = 4) + *tptask* value = Ntptask + Ntptask = max number of co-processor threads per MPI task (default = 240) + *pppm_table* value = *yes* or *no* + *yes* = Precompute pppm values in table (doesn't change accuracy) + *no* = Compute pppm values on the fly + *no_affinity* values = none + *kokkos* args = keyword value ... + zero or more keyword/value pairs may be appended + keywords = *neigh* or *neigh/qeq* or *neigh/thread* or *neigh/transpose* or *newton* or *binsize* or *comm* or *comm/exchange* or *comm/forward* or *comm/pair/forward* or *comm/fix/forward* or *comm/reverse* or *comm/pair/reverse* or *sort* or *atom/map* or *gpu/aware* or *pair/only* + *neigh* value = *full* or *half* + full = full neighbor list + half = half neighbor list built in thread-safe manner + *neigh/qeq* value = *full* or *half* + full = full neighbor list + half = half neighbor list built in thread-safe manner + *neigh/thread* value = *off* or *on* + *off* = thread only over atoms + *on* = thread over both atoms and neighbors + *neigh/transpose* value = *off* or *on* + *off* = use same memory layout for GPU neigh list build as pair style + *on* = use transposed memory layout for GPU neigh list build + *newton* = *off* or *on* + *off* = set Newton pairwise and bonded flags off + *on* = set Newton pairwise and bonded flags on + *binsize* value = size + size = bin size for neighbor list construction (distance units) + *comm* value = *no* or *host* or *device* + use value for comm/exchange and comm/forward and comm/pair/forward and comm/fix/forward and comm/reverse + *comm/exchange* value = *no* or *host* or *device* + *comm/forward* value = *no* or *host* or *device* + *comm/pair/forward* value = *no* or *device* + *comm/fix/forward* value = *no* or *device* + *comm/reverse* value = *no* or *host* or *device* + *no* = perform communication pack/unpack in non-KOKKOS mode + *host* = perform pack/unpack on host (e.g. with OpenMP threading) + *device* = perform pack/unpack on device (e.g. on GPU) + *comm/pair/reverse* value = *no* or *device* + *no* = perform communication pack/unpack in non-KOKKOS mode + *device* = perform pack/unpack on device (e.g. on GPU) + *sort* value = *no* or *device* + *no* = perform atom sorting in non-KOKKOS mode + *device* = perform atom sorting on device (e.g. on GPU) + *atom/map* value = *no* or *device* + *no* = build atom map in non-KOKKOS mode + *device* = build atom map on device (e.g. on GPU) + *gpu/aware* = *off* or *on* + *off* = do not use GPU-aware MPI + *on* = use GPU-aware MPI (default) + *pair/only* = *off* or *on* + *off* = use device acceleration (e.g. GPU) for all available styles in the KOKKOS package (default) + *on* = use device acceleration only for pair styles (and host acceleration for others) + *omp* args = Nthreads keyword value ... + Nthreads = # of OpenMP threads to associate with each MPI process + zero or more keyword/value pairs may be appended + keywords = *neigh* + *neigh* value = *yes* or *no* + *yes* = threaded neighbor list build (default) + *no* = non-threaded neighbor list build Examples """""""" @@ -200,7 +200,7 @@ number of compute cores. If there are more devices than MPI tasks, the additional devices will be unused. The auto-selection of GPUs/ accelerator devices and platforms can be restricted by specifying a non-zero value for *Ngpu* and / or using the *gpuID*, *platform*, -and *device_type* keywords as described below. If there are more MPI +and *device\_type* keywords as described below. If there are more MPI tasks (per node) than GPUs, multiple MPI tasks will share each GPU. Optional keyword/value pairs can also be specified. Each has a @@ -274,8 +274,8 @@ the other particles. The *gpuID* keyword is used to specify the first ID for the GPU or other accelerator that LAMMPS will use. For example, if the ID is 1 and *Ngpu* is 3, GPUs 1-3 will be used. Device IDs should be -determined from the output of nvc_get_devices, ocl_get_devices, -or hip_get_devices +determined from the output of nvc\_get\_devices, ocl\_get\_devices, +or hip\_get\_devices as provided in the lib/gpu directory. When using OpenCL with accelerators that have main memory NUMA, the accelerators can be split into smaller virtual accelerators for more efficient use @@ -308,15 +308,15 @@ The meaning of *Nthreads* is exactly the same for the GPU, INTEL, and GPU packages. The *platform* keyword is only used with OpenCL to specify the ID for -an OpenCL platform. See the output from ocl_get_devices in the lib/gpu +an OpenCL platform. See the output from ocl\_get\_devices in the lib/gpu directory. In LAMMPS only one platform can be active at a time and by default (id=-1) the platform is auto-selected to find the GPU with the most compute cores. When *Ngpu* or other keywords are specified, the auto-selection is appropriately restricted. For example, if *Ngpu* is 3, only platforms with at least 3 accelerators are considered. Similar -restrictions can be enforced by the *gpuID* and *device_type* keywords. +restrictions can be enforced by the *gpuID* and *device\_type* keywords. -The *device_type* keyword can be used for OpenCL to specify the type of +The *device\_type* keyword can be used for OpenCL to specify the type of GPU to use or specify a custom configuration for an accelerator. In most cases this selection will be automatic and there is no need to use the keyword. The *applegpu* type is not specific to a particular GPU vendor, @@ -324,25 +324,25 @@ but is separate due to the more restrictive Apple OpenCL implementation. For expert users, to specify a custom configuration, the *custom* keyword followed by the next parameters can be specified: -CONFIG_ID, SIMD_SIZE, MEM_THREADS, SHUFFLE_AVAIL, FAST_MATH, -THREADS_PER_ATOM, THREADS_PER_CHARGE, THREADS_PER_THREE, BLOCK_PAIR, -BLOCK_BIO_PAIR, BLOCK_ELLIPSE, PPPM_BLOCK_1D, BLOCK_NBOR_BUILD, -BLOCK_CELL_2D, BLOCK_CELL_ID, MAX_SHARED_TYPES, MAX_BIO_SHARED_TYPES, -PPPM_MAX_SPLINE, NBOR_PREFETCH. +CONFIG\_ID, SIMD\_SIZE, MEM\_THREADS, SHUFFLE\_AVAIL, FAST\_MATH, +THREADS\_PER\_ATOM, THREADS\_PER\_CHARGE, THREADS\_PER\_THREE, BLOCK\_PAIR, +BLOCK\_BIO\_PAIR, BLOCK\_ELLIPSE, PPPM\_BLOCK\_1D, BLOCK\_NBOR\_BUILD, +BLOCK\_CELL\_2D, BLOCK\_CELL\_ID, MAX\_SHARED\_TYPES, MAX\_BIO\_SHARED\_TYPES, +PPPM\_MAX\_SPLINE, NBOR\_PREFETCH. -CONFIG_ID can be 0. SHUFFLE_AVAIL in {0,1} indicates that inline-PTX +CONFIG\_ID can be 0. SHUFFLE\_AVAIL in {0,1} indicates that inline-PTX (NVIDIA) or OpenCL extensions (Intel) should be used for horizontal -vector operations. FAST_MATH in {0,1} indicates that OpenCL fast math +vector operations. FAST\_MATH in {0,1} indicates that OpenCL fast math optimizations are used during the build and hardware-accelerated -transcendental functions are used when available. THREADS_PER_* give the +transcendental functions are used when available. THREADS\_PER\_\* give the default *tpa* values for ellipsoidal models, styles using charge, and -any other styles. The BLOCK_* parameters specify the block sizes for -various kernel calls and the MAX_*SHARED*_ parameters are used to +any other styles. The BLOCK\_\* parameters specify the block sizes for +various kernel calls and the MAX\_\*SHARED\_\* parameters are used to determine the amount of local shared memory to use for storing model parameters. For OpenCL, the routines are compiled at runtime for the specified GPU -or accelerator architecture. The *ocl_args* keyword can be used to +or accelerator architecture. The *ocl\_args* keyword can be used to specify additional flags for the runtime build. ---------- @@ -381,7 +381,7 @@ force calculation. The *lrt* keyword can be used to enable "Long Range Thread (LRT)" mode. It can take a value of *yes* to enable and *no* to disable. LRT mode generates an extra thread (in addition to any OpenMP threads -specified with the OMP_NUM_THREADS environment variable or the *omp* +specified with the OMP\_NUM\_THREADS environment variable or the *omp* keyword). The extra thread is dedicated for performing part of the :doc:`PPPM solver ` computations and communications. This can improve parallel performance on processors supporting diff --git a/doc/src/pair_aip_water_2dm.rst b/doc/src/pair_aip_water_2dm.rst index b84202e69e1..b7c33e9c862 100644 --- a/doc/src/pair_aip_water_2dm.rst +++ b/doc/src/pair_aip_water_2dm.rst @@ -53,14 +53,14 @@ materials as described in :ref:`(Feng1) ` and :ref:`(Feng2) `. .. math:: E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ - V_{ij} = & {\rm Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} + V_{ij} = & \mathrm{Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} \left [ \epsilon + f(\rho_{ij}) + f(\rho_{ji})\right ] - \frac{1}{1+e^{-d\left [ \left ( r_{ij}/\left (s_R \cdot r^{eff} \right ) \right )-1 \right ]}} \cdot \frac{C_6}{r^6_{ij}} \right \}\\ - \rho_{ij}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_i)^2 \\ - \rho_{ji}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_j)^2 \\ + \rho_{ij}^2 = & r_{ij}^2 - (\mathbf{r}_{ij} \cdot \mathbf{n}_i)^2 \\ + \rho_{ji}^2 = & r_{ij}^2 - (\mathbf{r}_{ij} \cdot \mathbf{n}_j)^2 \\ f(\rho) = & C e^{ -( \rho / \delta )^2 } \\ - {\rm Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - + \mathrm{Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 diff --git a/doc/src/pair_bop.rst b/doc/src/pair_bop.rst index 42b9c54406a..013dcbc46bf 100644 --- a/doc/src/pair_bop.rst +++ b/doc/src/pair_bop.rst @@ -32,20 +32,20 @@ Description """"""""""" The *bop* pair style computes Bond-Order Potentials (BOP) based on -quantum mechanical theory incorporating both :math:`\sigma` and :math:`\pi` bonding. -By analytically deriving the BOP from quantum mechanical theory its -transferability to different phases can approach that of quantum -mechanical methods. This potential is similar to the original BOP -developed by Pettifor (:ref:`Pettifor_1 `, -:ref:`Pettifor_2 `, :ref:`Pettifor_3 `) and later updated -by Murdick, Zhou, and Ward (:ref:`Murdick `, :ref:`Ward `). -Currently, BOP potential files for these systems are provided with -LAMMPS: AlCu, CCu, CdTe, CdTeSe, CdZnTe, CuH, GaAs. A system with -only a subset of these elements, including a single element (e.g. C or -Cu or Al or Ga or Zn or CdZn), can also be modeled by using the -appropriate alloy file and assigning all atom types to the -single element or subset of elements via the pair_coeff command, as -discussed below. +quantum mechanical theory incorporating both :math:`\sigma` and +:math:`\pi` bonding. By analytically deriving the BOP from quantum +mechanical theory its transferability to different phases can approach +that of quantum mechanical methods. This potential is similar to the +original BOP developed by Pettifor (:ref:`Pettifor_1 `, +:ref:`Pettifor_2 `, :ref:`Pettifor_3 `) and +later updated by Murdick, Zhou, and Ward (:ref:`Murdick `, +:ref:`Ward `). Currently, BOP potential files for these systems +are provided with LAMMPS: AlCu, CCu, CdTe, CdTeSe, CdZnTe, CuH, GaAs. A +system with only a subset of these elements, including a single element +(e.g. C or Cu or Al or Ga or Zn or CdZn), can also be modeled by using +the appropriate alloy file and assigning all atom types to the single +element or subset of elements via the :doc:`pair_coeff command +`, as discussed below. The BOP potential consists of three terms: @@ -58,7 +58,7 @@ representing the repulsion between a pair of ion cores, :math:`\beta_{\sigma,ij}(r_{ij})` and :math:`\beta_{\sigma,ij}(r_{ij})` are respectively sigma and :math:`\pi` bond integrals, :math:`\Theta_{\sigma,ij}` and :math:`\Theta_{\pi,ij}` are :math:`\sigma` and :math:`\pi` -bond-orders, and U_prom is the promotion energy for sp-valent systems. +bond-orders, and U\_prom is the promotion energy for sp-valent systems. The detailed formulas for this potential are given in Ward (:ref:`Ward `); here we provide only a brief description. @@ -96,7 +96,7 @@ length 4. This enables the incorporation of dihedral angles effects. .. note:: Note that unlike for other potentials, cutoffs for BOP - potentials are not set in the pair_style or pair_coeff command; they + potentials are not set in the pair\_style or pair\_coeff command; they are specified in the BOP potential files themselves. Likewise, the BOP potential files list atomic masses; thus you do not need to use the :doc:`mass ` command to specify them. Note that for BOP @@ -106,7 +106,7 @@ length 4. This enables the incorporation of dihedral angles effects. :doc:`pair_coeff ` command to read the BOP potential file. -One option can be specified as a keyword with the pair_style command. +One option can be specified as a keyword with the pair\_style command. The *save* keyword gives you the option to calculate in advance and store a set of distances, angles, and derivatives of angles. The @@ -118,10 +118,10 @@ system configuration. ---------- -Only a single pair_coeff command is used with the *bop* style which +Only a single pair\_coeff command is used with the *bop* style which specifies a BOP potential file, with parameters for all needed elements. These are mapped to LAMMPS atom types by specifying -N additional arguments after the filename in the pair_coeff command, +N additional arguments after the filename in the pair\_coeff command, where N is the number of LAMMPS atom types: * filename @@ -130,7 +130,7 @@ where N is the number of LAMMPS atom types: As an example, imagine the CdTe.bop file has BOP values for Cd and Te. If your LAMMPS simulation has 4 atoms types and you want the first 3 to be Cd, and the fourth to be Te, you would use the following -pair_coeff command: +pair\_coeff command: .. code-block:: LAMMPS @@ -143,8 +143,8 @@ element in the BOP file. The final Te argument maps LAMMPS atom type BOP files in the *potentials* directory of the LAMMPS distribution have a ".bop" suffix. The potentials are in tabulated form containing -pre-tabulated pair functions for phi_ij(r_ij), beta_(sigma,ij)(r_ij), -and beta_pi,ij)(r_ij). +pre-tabulated pair functions for phi\_ij(r\_ij), beta\_(sigma,ij)(r\_ij), +and beta\_pi,ij)(r\_ij). The parameters/coefficients format for the different kinds of BOP files are given below with variables matching the formulation of Ward @@ -170,89 +170,89 @@ the tabulated functions are given. * Line 1: nr, nBOt (nr is the number of divisions the radius is broken into for function tables and MUST be a factor of 5; nBOt is the number - of divisions for the tabulated values of THETA_(S,ij) -* Line 2: delta_1-delta_7 (if all are not used in the particular + of divisions for the tabulated values of THETA\_(S,ij) +* Line 2: delta\_1-delta\_7 (if all are not used in the particular * formulation, set unused values to 0.0) -Following this N lines for e_1-e_N containing p_pi. +Following this N lines for e\_1-e\_N containing p\_pi. -* Line 3: p_pi (for e_1) -* Line 4: p_pi (for e_2 and continues to e_N) +* Line 3: p\_pi (for e\_1) +* Line 4: p\_pi (for e\_2 and continues to e\_N) The next section contains several pair constants for the number of -interaction types e_i-e_j, with i=1->N, j=i->N +interaction types e\_i-e\_j, with i=1->N, j=i->N -* Line 1: r_cut (for e_1-e_1 interactions) -* Line 2: c_sigma, a_sigma, c_pi, a_pi -* Line 3: delta_sigma, delta_pi -* Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of +* Line 1: r\_cut (for e\_1-e\_1 interactions) +* Line 2: c\_sigma, a\_sigma, c\_pi, a\_pi +* Line 3: delta\_sigma, delta\_pi +* Line 4: f\_sigma, k\_sigma, delta\_3 (This delta\_3 is similar to that of the previous section but is interaction type dependent) The next section contains a line for each three body interaction type -e_j-e_i-e_k with i=0->N, j=0->N, k=j->N +e\_j-e\_i-e\_k with i=0->N, j=0->N, k=j->N -* Line 1: g_(sigma0), g_(sigma1), g_(sigma2) (These are coefficients for - g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction. :ref:`Ward ` +* Line 1: g\_(sigma0), g\_(sigma1), g\_(sigma2) (These are coefficients for + g\_(sigma,jik)(THETA\_ijk) for e\_1-e\_1-e\_1 interaction. :ref:`Ward ` contains the full expressions for the constants as functions of - b_(sigma,ijk), p_(sigma,ijk), u_(sigma,ijk)) -* Line 2: g_(sigma0), g_(sigma1), g_(sigma2) (for e_1-e_1-e_2) + b\_(sigma,ijk), p\_(sigma,ijk), u\_(sigma,ijk)) +* Line 2: g\_(sigma0), g\_(sigma1), g\_(sigma2) (for e\_1-e\_1-e\_2) The next section contains a block for each interaction type for the -phi_ij(r_ij). Each block has nr entries with 5 entries per line. +phi\_ij(r\_ij). Each block has nr entries with 5 entries per line. -* Line 1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5) (for the e_1-e_1 +* Line 1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5) (for the e\_1-e\_1 interaction type) * Line 2: phi(r6), phi(r7), phi(r8), phi(r9), phi(r10) (this continues until nr) * ... -* Line nr/5_1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5), (for the - e_1-e_1 interaction type) +* Line nr/5\_1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5), (for the + e\_1-e\_1 interaction type) The next section contains a block for each interaction type for the -beta_(sigma,ij)(r_ij). Each block has nr entries with 5 entries per +beta\_(sigma,ij)(r\_ij). Each block has nr entries with 5 entries per line. -* Line 1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3), beta_sigma(r4), - beta_sigma(r5) (for the e_1-e_1 interaction type) -* Line 2: beta_sigma(r6), beta_sigma(r7), beta_sigma(r8), beta_sigma(r9), - beta_sigma(r10) (this continues until nr) +* Line 1: beta\_sigma(r1), beta\_sigma(r2), beta\_sigma(r3), beta\_sigma(r4), + beta\_sigma(r5) (for the e\_1-e\_1 interaction type) +* Line 2: beta\_sigma(r6), beta\_sigma(r7), beta\_sigma(r8), beta\_sigma(r9), + beta\_sigma(r10) (this continues until nr) * ... -* Line nr/5+1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3), - beta_sigma(r4), beta_sigma(r5) (for the e_1-e_2 interaction type) +* Line nr/5+1: beta\_sigma(r1), beta\_sigma(r2), beta\_sigma(r3), + beta\_sigma(r4), beta\_sigma(r5) (for the e\_1-e\_2 interaction type) The next section contains a block for each interaction type for -beta_(pi,ij)(r_ij). Each block has nr entries with 5 entries per line. +beta\_(pi,ij)(r\_ij). Each block has nr entries with 5 entries per line. -* Line 1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4), beta_pi(r5) - (for the e_1-e_1 interaction type) -* Line 2: beta_pi(r6), beta_pi(r7), beta_pi(r8), beta_pi(r9), - beta_pi(r10) (this continues until nr) +* Line 1: beta\_pi(r1), beta\_pi(r2), beta\_pi(r3), beta\_pi(r4), beta\_pi(r5) + (for the e\_1-e\_1 interaction type) +* Line 2: beta\_pi(r6), beta\_pi(r7), beta\_pi(r8), beta\_pi(r9), + beta\_pi(r10) (this continues until nr) * ... -* Line nr/5+1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4), - beta_pi(r5) (for the e_1-e_2 interaction type) +* Line nr/5+1: beta\_pi(r1), beta\_pi(r2), beta\_pi(r3), beta\_pi(r4), + beta\_pi(r5) (for the e\_1-e\_2 interaction type) The next section contains a block for each interaction type for the -THETA_(S,ij)((THETA_(sigma,ij))\^(1/2), f_(sigma,ij)). Each block has +THETA\_(S,ij)((THETA\_(sigma,ij))\^(1/2), f\_(sigma,ij)). Each block has nBOt entries with 5 entries per line. -* Line 1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3), - THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type) -* Line 2: THETA_(S,ij)(r6), THETA_(S,ij)(r7), THETA_(S,ij)(r8), - THETA_(S,ij)(r9), THETA_(S,ij)(r10) (this continues until nBOt) +* Line 1: THETA\_(S,ij)(r1), THETA\_(S,ij)(r2), THETA\_(S,ij)(r3), + THETA\_(S,ij)(r4), THETA\_(S,ij)(r5) (for the e\_1-e\_2 interaction type) +* Line 2: THETA\_(S,ij)(r6), THETA\_(S,ij)(r7), THETA\_(S,ij)(r8), + THETA\_(S,ij)(r9), THETA\_(S,ij)(r10) (this continues until nBOt) * ... -* Line nBOt/5+1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3), - THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type) +* Line nBOt/5+1: THETA\_(S,ij)(r1), THETA\_(S,ij)(r2), THETA\_(S,ij)(r3), + THETA\_(S,ij)(r4), THETA\_(S,ij)(r5) (for the e\_1-e\_2 interaction type) -The next section contains a block of N lines for e_1-e_N +The next section contains a block of N lines for e\_1-e\_N -* Line 1: delta\^mu (for e_1) -* Line 2: delta\^mu (for e_2 and repeats to e_N) +* Line 1: delta\^mu (for e\_1) +* Line 2: delta\^mu (for e\_2 and repeats to e\_N) -The last section contains more constants for e_i-e_j interactions with +The last section contains more constants for e\_i-e\_j interactions with i=0->N, j=i->N -* Line 1: (A_ij)\^(mu\*nu) (for e1-e1) -* Line 2: (A_ij)\^(mu\*nu) (for e1-e2 and repeats as above) +* Line 1: (A\_ij)\^(mu\*nu) (for e1-e1) +* Line 2: (A\_ij)\^(mu\*nu) (for e1-e2 and repeats as above) ---------- @@ -274,34 +274,34 @@ the tabulated functions are given. * Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken into for function tables and MUST be a factor of 5; ntheta is the power of the power of the spline used to fit the angular function; nBOt is the number - of divisions for the tabulated values of THETA_(S,ij) -* Line 2: delta_1-delta_7 (if all are not used in the particular + of divisions for the tabulated values of THETA\_(S,ij) +* Line 2: delta\_1-delta\_7 (if all are not used in the particular * formulation, set unused values to 0.0) -Following this N lines for e_1-e_N containing p_pi. +Following this N lines for e\_1-e\_N containing p\_pi. -* Line 3: p_pi (for e_1) -* Line 4: p_pi (for e_2 and continues to e_N) +* Line 3: p\_pi (for e\_1) +* Line 4: p\_pi (for e\_2 and continues to e\_N) The next section contains several pair constants for the number of -interaction types e_i-e_j, with i=1->N, j=i->N +interaction types e\_i-e\_j, with i=1->N, j=i->N -* Line 1: r_cut (for e_1-e_1 interactions) -* Line 2: c_sigma, a_sigma, c_pi, a_pi -* Line 3: delta_sigma, delta_pi -* Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of +* Line 1: r\_cut (for e\_1-e\_1 interactions) +* Line 2: c\_sigma, a\_sigma, c\_pi, a\_pi +* Line 3: delta\_sigma, delta\_pi +* Line 4: f\_sigma, k\_sigma, delta\_3 (This delta\_3 is similar to that of the previous section but is interaction type dependent) The next section contains a line for each three body interaction type -e_j-e_i-e_k with i=0->N, j=0->N, k=j->N +e\_j-e\_i-e\_k with i=0->N, j=0->N, k=j->N * Line 1: g0, g1, g2... (These are coefficients for the angular spline - of the g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction. The + of the g\_(sigma,jik)(THETA\_ijk) for e\_1-e\_1-e\_1 interaction. The function can contain up to 10 term thus 10 constants. The first line can contain up to five constants. If the spline has more than five terms the second line will contain the remaining constants The following lines will then contain the constants for the remaining g0, - g1, g2... (for e_1-e_1-e_2) and the other three body + g1, g2... (for e\_1-e\_1-e\_2) and the other three body interactions The rest of the table has the same structure as the previous section @@ -327,34 +327,34 @@ the tabulated functions are given. * Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken into for function tables and MUST be a factor of 5; ntheta is the number of divisions for the tabulated values of the g angular function; nBOt is the number - of divisions for the tabulated values of THETA_(S,ij) -* Line 2: delta_1-delta_7 (if all are not used in the particular + of divisions for the tabulated values of THETA\_(S,ij) +* Line 2: delta\_1-delta\_7 (if all are not used in the particular * formulation, set unused values to 0.0) -Following this N lines for e_1-e_N containing p_pi. +Following this N lines for e\_1-e\_N containing p\_pi. -* Line 3: p_pi (for e_1) -* Line 4: p_pi (for e_2 and continues to e_N) +* Line 3: p\_pi (for e\_1) +* Line 4: p\_pi (for e\_2 and continues to e\_N) The next section contains several pair constants for the number of -interaction types e_i-e_j, with i=1->N, j=i->N +interaction types e\_i-e\_j, with i=1->N, j=i->N -* Line 1: r_cut (for e_1-e_1 interactions) -* Line 2: c_sigma, a_sigma, c_pi, a_pi -* Line 3: delta_sigma, delta_pi -* Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of +* Line 1: r\_cut (for e\_1-e\_1 interactions) +* Line 2: c\_sigma, a\_sigma, c\_pi, a\_pi +* Line 3: delta\_sigma, delta\_pi +* Line 4: f\_sigma, k\_sigma, delta\_3 (This delta\_3 is similar to that of the previous section but is interaction type dependent) The next section contains a line for each three body interaction type -e_j-e_i-e_k with i=0->N, j=0->N, k=j->N +e\_j-e\_i-e\_k with i=0->N, j=0->N, k=j->N -* Line 1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5) (for the e_1-e_1-e_1 +* Line 1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5) (for the e\_1-e\_1-e\_1 interaction type) * Line 2: g(theta6), g(theta7), g(theta8), g(theta9), g(theta10) (this continues until ntheta) * ... * Line ntheta/5+1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5), (for the - e_1-e_1-e_2 interaction type) + e\_1-e\_1-e\_2 interaction type) The rest of the table has the same structure as the previous section (see above). diff --git a/doc/src/pair_bpm_spring.rst b/doc/src/pair_bpm_spring.rst index 068efff5775..19ba4cdbec9 100644 --- a/doc/src/pair_bpm_spring.rst +++ b/doc/src/pair_bpm_spring.rst @@ -85,7 +85,7 @@ commands, or by mixing as described below: * :math:`r_c` (distance units) * :math:`\gamma` (force/velocity units) -.. versionadded:: TBD +.. versionadded:: 4Feb2025 Additionally, if *anharmonic* is set to *yes*, a fourth coefficient must be provided: @@ -117,6 +117,10 @@ This pair style can only be used via the *pair* keyword of the :doc:`run_style respa ` command. It does not support the *inner*, *middle*, *outer* keywords. +The potential energy and the single() function of this pair style returns +:math:`k (r - r_c)^2 / 2 + k_a (r - r_c)^4 / 4` for a proxy +of the energy of a pair interaction, ignoring any smoothing or dissipative forces. + ---------- Restrictions diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst index 77c0e0b18b7..c6735612379 100644 --- a/doc/src/pair_coul.rst +++ b/doc/src/pair_coul.rst @@ -241,9 +241,9 @@ summation method, described in :ref:`Wolf `, given by: .. math:: E_i = \frac{1}{2} \sum_{j \neq i} - \frac{q_i q_j {\rm erfc}(\alpha r_{ij})}{r_{ij}} + + \frac{q_i q_j \mathrm{erfc}(\alpha r_{ij})}{r_{ij}} + \frac{1}{2} \sum_{j \neq i} - \frac{q_i q_j {\rm erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c + \frac{q_i q_j \mathrm{erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c where :math:`\alpha` is the damping parameter, and *erf()* and *erfc()* are error-function and complementary error-function terms. This @@ -471,7 +471,7 @@ Phys, 110, 8254 (1999). .. _Plummer1: **(Plummer)** G. Plummer, J. P. Tavenner, M. I. Mendelev, Z. Wu, J. W. Lawson, -in preparation +J Chemical Physics, 162, 054709 (2025). .. _Jorgensen3: diff --git a/doc/src/pair_coul_shield.rst b/doc/src/pair_coul_shield.rst index a7f99500f5c..5f580f90373 100644 --- a/doc/src/pair_coul_shield.rst +++ b/doc/src/pair_coul_shield.rst @@ -40,8 +40,8 @@ the pair style :doc:`ilp/graphene/hbn ` .. math:: E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ - V_{ij} = & {\rm Tap}(r_{ij})\frac{\kappa q_i q_j}{\sqrt[3]{r_{ij}^3+(1/\lambda_{ij})^3}}\\ - {\rm Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - + V_{ij} = & \mathrm{Tap}(r_{ij})\frac{\kappa q_i q_j}{\sqrt[3]{r_{ij}^3+(1/\lambda_{ij})^3}}\\ + \mathrm{Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 diff --git a/doc/src/pair_dispersion_d3.rst b/doc/src/pair_dispersion_d3.rst index 9c8726b2a12..a78bf17a40e 100644 --- a/doc/src/pair_dispersion_d3.rst +++ b/doc/src/pair_dispersion_d3.rst @@ -10,7 +10,7 @@ Syntax pair_style dispersion/d3 damping functional cutoff cn_cutoff -* damping = damping function: *zero*, *zerom*, *bj*, or *bjm* +* damping = damping function: *original*, *zerom*, *bj*, or *bjm* * functional = XC functional form: *pbe*, *pbe0*, ... (see list below) * cutoff = global cutoff (distance units) * cn_cutoff = coordination number cutoff (distance units) @@ -20,13 +20,13 @@ Examples .. code-block:: LAMMPS - pair_style dispersion/d3 zero pbe 30.0 20.0 + pair_style dispersion/d3 original pbe 30.0 20.0 pair_coeff * * C Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 4Feb2025 Style *dispersion/d3* computes the dispersion energy-correction used in the DFT-D3 method of Grimme :ref:`(Grimme1) `. It would @@ -55,9 +55,16 @@ factor, and :math:`f_n^{damp}` are damping functions. contributions, according to, for example, the Axilrod-Teller-Muto model. -Available damping functions are the original "zero-damping" -:ref:`(Grimme1) `, Becke-Johnson damping :ref:`(Grimme2) -`, and their revised forms :ref:`(Sherrill) `. +.. versionchanged:: 2Apr2025 + + renamed *zero* keyword to *original* to avoid conflicts with + :doc:`pair style zero ` when used as :doc:`hybrid + sub-style `. + +Available damping functions are the original "zero-damping" (*original*) +:ref:`(Grimme1) `, Becke-Johnson damping (*bj*) :ref:`(Grimme2) +`, and their revised forms (*zerom* and *bjm*, respectively) +:ref:`(Sherrill) `. Available XC functional scaling factors are listed in the table below, and depend on the selected damping function. @@ -67,7 +74,7 @@ and depend on the selected damping function. +==================+================================================================================+ | | | | slater-dirac-exchange, b-lyp, b-p, b97-d, revpbe, pbe, pbesol, rpw86-pbe, | | | | | rpbe, tpss, b3-lyp, pbe0, hse06, revpbe38, pw6b95, tpss0, b2-plyp, pwpb95, | -| | zero | | b2gp-plyp, ptpss, hf, mpwlyp, bpbe, bh-lyp, tpssh, pwb6k, b1b95, bop, o-lyp, | +| | original | | b2gp-plyp, ptpss, hf, mpwlyp, bpbe, bh-lyp, tpssh, pwb6k, b1b95, bop, o-lyp, | | | | | o-pbe, ssb, revssb, otpss, b3pw91, revpbe0, pbe38, mpw1b95, mpwb1k, bmk, | | | | | cam-b3lyp, lc-wpbe, m05, m052x, m06l, m06, m062x, m06hf, hcth120 | +------------------+--------------------------------------------------------------------------------+ @@ -122,6 +129,8 @@ Style *dispersion/d3* is part of the EXTRA-PAIR package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +The compiled in parameters require the use of :doc:`metal units `. + It is currently *not* possible to calculate three-body dispersion contributions according to, for example, the Axilrod-Teller-Muto model. diff --git a/doc/src/pair_dpd_ext.rst b/doc/src/pair_dpd_ext.rst index 1caed4689b9..e84001235a4 100644 --- a/doc/src/pair_dpd_ext.rst +++ b/doc/src/pair_dpd_ext.rst @@ -62,8 +62,8 @@ a sum of 3 terms \mathbf{f} = & f^C + f^D + f^R \qquad \qquad r < r_c \\ f^C = & A_{ij} w(r) \hat{\mathbf{r}}_{ij} \\ - f^D = & - \gamma_{\parallel} w_{\parallel}^2(r) (\hat{\mathbf{r}}_{ij} \cdot \mathbf{v}_{ij}) \hat{\mathbf{r}}_{ij} - \gamma_{\perp} w_{\perp}^2 (r) ( \mathbf{I} - \hat{\mathbf{r}}_{ij} \hat{\mathbf{r}}_{ij}^{\rm T} ) \mathbf{v}_{ij} \\ - f^R = & \sigma_{\parallel} w_{\parallel}(r) \frac{\alpha}{\sqrt{\Delta t}} \hat{\mathbf{r}}_{ij} + \sigma_{\perp} w_{\perp} (r) ( \mathbf{I} - \hat{\mathbf{r}}_{ij} \hat{\mathbf{r}}_{ij}^{\rm T} ) \frac{\mathbf{\xi}_{ij}}{\sqrt{\Delta t}}\\ + f^D = & - \gamma_{\parallel} w_{\parallel}^2(r) (\hat{\mathbf{r}}_{ij} \cdot \mathbf{v}_{ij}) \hat{\mathbf{r}}_{ij} - \gamma_{\perp} w_{\perp}^2 (r) ( \mathbf{I} - \hat{\mathbf{r}}_{ij} \hat{\mathbf{r}}_{ij}^\mathrm{T} ) \mathbf{v}_{ij} \\ + f^R = & \sigma_{\parallel} w_{\parallel}(r) \frac{\alpha}{\sqrt{\Delta t}} \hat{\mathbf{r}}_{ij} + \sigma_{\perp} w_{\perp} (r) ( \mathbf{I} - \hat{\mathbf{r}}_{ij} \hat{\mathbf{r}}_{ij}^\mathrm{T} ) \frac{\mathbf{\xi}_{ij}}{\sqrt{\Delta t}}\\ w(r) = & 1 - r/r_c \\ where :math:`\mathbf{f}^C` is a conservative force, :math:`\mathbf{f}^D` diff --git a/doc/src/pair_eam_apip.rst b/doc/src/pair_eam_apip.rst new file mode 100644 index 00000000000..e1ef646b59b --- /dev/null +++ b/doc/src/pair_eam_apip.rst @@ -0,0 +1,127 @@ +.. index:: pair_style eam/apip +.. index:: pair_style eam/fs/apip + +pair_style eam/apip command +============================= + +Constant precision variant: *eam* + +pair_style eam/fs/apip command +================================ + +Constant precision variant: *eam/fs* + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style eam/apip + pair_style eam/fs/apip + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style hybrid/overlay eam/fs/apip pace/precise/apip lambda/input/csp/apip fcc cutoff 5.0 lambda/zone/apip 12.0 + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/precise/apip Cu_precise.yace Cu + pair_coeff * * lambda/input/csp/apip + pair_coeff * * lambda/zone/apip + + +Description +""""""""""" +Style *eam* computes pairwise interactions for metals and metal alloys +using embedded-atom method (EAM) potentials :ref:`(Daw) `. The total +energy :math:`E_i` of an atom :math:`i` is given by + +.. math:: + + E_i^\text{EAM} = F_\alpha \left(\sum_{j \neq i}\ \rho_\beta (r_{ij})\right) + + \frac{1}{2} \sum_{j \neq i} \phi_{\alpha\beta} (r_{ij}) + +where :math:`F` is the embedding energy which is a function of the atomic +electron density :math:`\rho`, :math:`\phi` is a pair potential interaction, +and :math:`\alpha` and :math:`\beta` are the element types of atoms +:math:`i` and :math:`j`. The multi-body nature of the EAM potential is a +result of the embedding energy term. Both summations in the formula are over +all neighbors :math:`j` of atom :math:`i` within the cutoff distance. +EAM is documented in detail in :doc:`pair_style eam `. + +The potential energy :math:`E_i` of an atom :math:`i` of an adaptive-precision +interatomic potential (APIP) according to :ref:`(Immel) ` is given by + +.. math:: + + E_i^\text{APIP} = \lambda_i E_i^\text{(fast)} + (1-\lambda_i) E_i^\text{(precise)}\,, + +whereas the switching parameter :math:`\lambda_i` is computed +dynamically during a simulation by :doc:`fix lambda/apip ` +or set prior to a simulation via :doc:`set `. + +The pair style *eam/fs/apip* computes the potential energy +:math:`\lambda_i E_i^\text{EAM}` and the +corresponding force and should be combined +with a precise potential like +:doc:`pair_style pace/precise/apip ` that computes the +potential energy :math:`(1-\lambda_i) E_i^\text{(precise)}` and the +corresponding force via :doc:`pair_style hybrid/overlay `. + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, where types I and J correspond to +two different element types, mixing is performed by LAMMPS as +described above with the individual styles. You never need to specify +a pair_coeff command with I != J arguments for the eam/apip styles. + +This pair style does not support the :doc:`pair_modify ` +shift, table, and tail options. + +The eam/apip pair styles do not write their information to :doc:`binary +restart files `, since it is stored in tabulated potential +files. Thus, you need to re-specify the pair_style and pair_coeff +commands in an input script that reads a restart file. + +The eam/apip pair styles can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. They do not support the +*inner*, *middle*, *outer* keywords. + +---------- + +Restrictions +"""""""""""" + +This pair styles are part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair_style eam `, +:doc:`pair_style hybrid/overlay `, +:doc:`fix lambda/apip `, +:doc:`fix lambda_thermostat/apip `, +:doc:`pair_style lambda/zone/apip `, +:doc:`pair_style lambda/input/apip `, +:doc:`pair_style pace/apip `, +:doc:`fix atom_weight/apip ` + +Default +""""""" + +none + +---------- + +.. _Immel2025_5: + +**(Immel)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) + +.. _Daw2: + +**(Daw)** Daw, Baskes, Phys Rev Lett, 50, 1285 (1983). +Daw, Baskes, Phys Rev B, 29, 6443 (1984). diff --git a/doc/src/pair_eim.rst b/doc/src/pair_eim.rst index c84bce9d534..2de2a124e26 100644 --- a/doc/src/pair_eim.rst +++ b/doc/src/pair_eim.rst @@ -37,10 +37,11 @@ energy of the system E is given by E = \frac{1}{2} \sum_{i=1}^{N} \sum_{j=i_1}^{i_N} \phi_{ij} \left(r_{ij}\right) + \sum_{i=1}^{N}E_i\left(q_i,\sigma_i\right) The first term is a double pairwise sum over the J neighbors of all I -atoms, where :math:`\phi_{ij}` is a pair potential. The second term sums over -the embedding energy E_i of atom I, which is a function of its charge -q_i and the electrical potential :math:`\sigma_i` at its location. E_i, q_i, -and :math:`sigma_i` are calculated as +atoms, where :math:`\phi_{ij}` is a pair potential. The second term +sums over the embedding energy :math:`E_i` of atom I, which is a +function of its charge :math:`q_i` and the electrical potential +:math:`\sigma_i` at its location. :math:`E_i`, :math:`q_i`, and +:math:`\sigma_i` are calculated as .. math:: @@ -77,7 +78,7 @@ atoms in the atomic pair. charge on each atom and thus requires you to assign a charge to each atom, e.g. the *charge* or *full* atom styles. This is because the EIM potential infers the charge on an atom from the equation above for - q_i; you do not assign charges explicitly. + :math:`q_i`; you do not assign charges explicitly. ---------- @@ -90,15 +91,15 @@ A system with any combination of these elements can be modeled. This file is parameterized in terms of LAMMPS :doc:`metal units `. Note that unlike other potentials, cutoffs for EIM potentials are not -set in the pair_style or pair_coeff command; they are specified in the +set in the pair\_style or pair\_coeff command; they are specified in the EIM potential file itself. Likewise, the EIM potential file lists atomic masses; thus you do not need to use the :doc:`mass ` command to specify them. -Only a single pair_coeff command is used with the *eim* style which +Only a single pair\_coeff command is used with the *eim* style which specifies an EIM potential file and the element(s) to extract information for. The EIM elements are mapped to LAMMPS atom types by -specifying N additional arguments after the filename in the pair_coeff +specifying N additional arguments after the filename in the pair\_coeff command, where N is the number of LAMMPS atom types: * Elem1, Elem2, ... @@ -111,7 +112,7 @@ to specify the path for the potential file. As an example like one of those above, suppose you want to model a system with Na and Cl atoms. If your LAMMPS simulation has 4 atoms types and you want the first 3 to be Na, and the fourth to be Cl, you would -use the following pair_coeff command: +use the following pair\_coeff command: .. code-block:: LAMMPS @@ -147,9 +148,9 @@ radius (LAMMPS ignores it), ionic radius (LAMMPS ignores it), cohesive energy (LAMMPS ignores it), and q0 (must be 0). Lines starting with "pair:" are entered as: element 1, element 2, -r_(c,phi), r_(c,phi) (redundant for historical reasons), E_b, r_e, -alpha, beta, r_(c,eta), A_(eta), r_(s,eta), r_(c,psi), A_(psi), zeta, -r_(s,psi), and p. +r\_(c,phi), r\_(c,phi) (redundant for historical reasons), E\_b, r\_e, +alpha, beta, r\_(c,eta), A\_(eta), r\_(s,eta), r\_(c,psi), A\_(psi), zeta, +r\_(s,psi), and p. The lines in the file can be in any order; LAMMPS extracts the info it needs. diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index 11a460e9cae..4d8753a7a10 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -29,6 +29,9 @@ Examples pair_style granular pair_coeff * * hertz/material 1e8 0.3 0.3 tangential mindlin_rescale NULL 1.0 0.4 damping tsuji + pair_style granular + pair_coeff * * hertz/material 1e8 0.3 0.3 tangential mindlin_rescale NULL 1.0 0.4 damping coeff_restitution synchronized_verlet + pair_style granular pair_coeff 1 * jkr 1000.0 500.0 0.3 10 tangential mindlin 800.0 1.0 0.5 rolling sds 500.0 200.0 0.5 twisting marshall pair_coeff 2 2 hertz 200.0 100.0 tangential linear_history 300.0 1.0 0.1 rolling sds 200.0 100.0 0.1 twisting marshall @@ -40,6 +43,9 @@ Examples pair_style granular pair_coeff * * hertz 1000.0 50.0 tangential mindlin 1000.0 1.0 0.4 heat area 0.1 + pair_style granular + pair_coeff * * mdr 5e6 0.4 1.9e5 2.0 0.5 0.5 tangential linear_history 940.0 1.0 0.7 rolling sds 2.7e5 0.0 0.6 damping mdr 1 + Description """"""""""" @@ -82,6 +88,8 @@ and their required arguments are: 3. *hertz/material* : E, :math:`\eta_{n0}` (or :math:`e`), :math:`\nu` 4. *dmt* : E, :math:`\eta_{n0}` (or :math:`e`), :math:`\nu`, :math:`\gamma` 5. *jkr* : E, :math:`\eta_{n0}` (or :math:`e`), :math:`\nu`, :math:`\gamma` +6. *mdr* : :math:`E`, :math:`\nu`, :math:`Y`, :math:`\Delta\gamma`, + :math:`\psi_b`, :math:`\eta_{n0}` Here, :math:`k_n` is spring stiffness (with units that depend on model choice, see below); :math:`\eta_{n0}` is a damping prefactor (or, in its @@ -99,11 +107,12 @@ on particle *i* due to contact with particle *j* is given by: \mathbf{F}_{ne, Hooke} = k_n \delta_{ij} \mathbf{n} Where :math:`\delta_{ij} = R_i + R_j - \|\mathbf{r}_{ij}\|` is the particle -overlap, :math:`R_i, R_j` are the particle radii, :math:`\mathbf{r}_{ij} = \mathbf{r}_i - \mathbf{r}_j` is the vector separating the two -particle centers (note the i-j ordering so that :math:`\mathbf{F}_{ne}` is -positive for repulsion), and :math:`\mathbf{n} = \frac{\mathbf{r}_{ij}}{\|\mathbf{r}_{ij}\|}`. Therefore, -for *hooke*, the units of the spring constant :math:`k_n` are -*force*\ /\ *distance*, or equivalently *mass*\ /*time\^2*. +overlap, :math:`R_i, R_j` are the particle radii, :math:`\mathbf{r}_{ij} = +\mathbf{r}_i - \mathbf{r}_j` is the vector separating the two particle centers +(note the i-j ordering so that :math:`\mathbf{F}_{ne}` is positive for repulsion), +and :math:`\mathbf{n} = \frac{\mathbf{r}_{ij}}{\|\mathbf{r}_{ij}\|}`. Therefore, +for *hooke*, the units of the spring constant :math:`k_n` are *force*\ /\ +*distance*, or equivalently *mass*\ /*time\^2*. For the *hertz* model, the normal component of force is given by: @@ -162,6 +171,133 @@ initially will not experience force until they come into contact experience a tensile force up to :math:`3\pi\gamma R`, at which point they lose contact. +The *mdr* model is a mechanically-derived contact model designed to capture the +contact response between adhesive elastic-plastic particles into large deformation. +The theoretical foundations of the *mdr* model are detailed in the +two-part series :ref:`Zunker and Kamrin Part I ` and +:ref:`Zunker and Kamrin Part II `. Further development +and demonstrations of its application to industrially relevant powder +compaction processes are presented in :ref:`Zunker et al. `. +If you use the *mdr* normal model the only supported damping option is +the *mdr* damping class described below. + +The model requires the following inputs: + + 1. *Young's modulus* :math:`E > 0` : The Young's modulus is commonly reported + for various powders. + + 2. *Poisson's ratio* :math:`0 \le \nu \le 0.5` : The Poisson's ratio is commonly + reported for various powders. + + 3. *Yield stress* :math:`Y \ge 0` : The yield stress is often known for powders + composed of materials such as metals but may be unreported for ductile organic + materials, in which case it can be treated as a free parameter. + + 4. *Effective surface energy* :math:`\Delta\gamma \ge 0` : The effective surface + energy for powder compaction applications is most easily determined through its + relation to the more commonly reported critical stress intensity factor + :math:`K_{Ic} = \sqrt{2\Delta\gamma E/(1-\nu^2)}`. + + 5. *Critical confinement ratio* :math:`0 \le \psi_b \le 1` : The critical confinement + ratio is a tunable parameter that determines when the bulk elastic response is + triggered. Lower values of :math:`\psi_b` delay the onset of the bulk elastic + response. + + 6. *Damping coefficent* :math:`\eta_{n0} \ge 0` : The damping coefficient + is a tunable parameter that controls damping in the normal direction. + +.. note:: + + The values for :math:`E`, :math:`\nu`, :math:`Y`, and :math:`\Delta\gamma` (i.e., + :math:`K_{Ic}`) should be selected for zero porosity to reflect the intrinsic + material property rather than the bulk powder property. + +The *mdr* model produces a nonlinear force-displacement response, therefore the +critical timestep :math:`\Delta t` depends on the inputs and level of +deformation. As a conservative starting point the timestep can be assumed to be +dictated by the bulk elastic response such that +:math:`\Delta t = 0.08\sqrt{m/k_\textrm{bulk}}`, where :math:`m` is the mass of +the smallest particle and :math:`k_\textrm{bulk} = \kappa R_\textrm{min}` is an +effective stiffness related to the bulk elastic response. +Here, :math:`\kappa = E/(3(1-2\nu))` is the bulk modulus and +:math:`R_\textrm{min}` is the radius of the smallest particle. + +The *atom_style* must be set to *sphere 1* to enable dynamic particle +radii. The *mdr* model is designed to respect the incompressibility of +plastic deformation and inherently tracks free surface displacements +induced by all particle contacts. In practice, this means that all particles +begin with an initial radius, however as compaction occurs and plastic +deformation is accumulated, a new enlarged apparent radius is defined to +ensure that that volume change due to plastic deformation is not lost. +This apparent radius is stored as the *atom radius* meaning it is used +for subsequent neighbor list builds and contact detection checks. The +advantage of this is that multi-neighbor dependent effects such as +formation of secondary contacts caused by radial expansion are captured +by the *mdr* model. Setting *atom_style sphere 1* ensures that updates to +the particle radii are properly reflected throughout the simulation. + +.. code-block:: LAMMPS + + atom_style sphere 1 + +Newton's third law must be set to *off*. This ensures that the neighbor lists +are constructed properly for the topological penalty algorithm used to screen +for non-physical contacts occurring through obstructing particles, an issue +prevalent under large deformation conditions. For more information on this +algorithm see :ref:`Zunker et al. `. + +.. code-block:: LAMMPS + + newton off + +The definition of multiple *mdr* models in the *pair_style* is currently not +supported. Similarly, the *mdr* model cannot be combined with a different normal +model in the *pair_style*. Physically this means that only one homogeneous +collection of particles governed by a single *mdr* model is allowed. + +The *mdr* model currently only supports *fix wall/gran/region*, not +*fix wall/gran*. If the *mdr* model is specified for the *pair_style* +any *fix wall/gran/region* commands must also use the *mdr* model. +Additionally, the following *mdr* inputs must match between the +*pair_style* and *fix wall/gran/region* definitions: :math:`E`, +:math:`\nu`, :math:`Y`, :math:`\psi_b`, and :math:`\eta_{n0}`. The exception +is :math:`\Delta\gamma`, which may vary, permitting different +adhesive behaviors between particle-particle and particle-wall interactions. + +.. note:: + + The *mdr* model has a number of custom *property/atom* and *pair/local* definitions that + can be called in the input file. The useful properties for visualization + and analysis are described below. + +In addition to contact forces the *mdr* model also tracks the following +quantities for each particle: elastic volume change, average normal +stress components, total surface area involved in +contact, and individual contact areas. In the input script, these quantities are +initialized by calling *run 0* and can then be accessed using subsequent *compute* +commands. The last *compute* command uses *pair/local p13* to calculate the pairwise +contact areas for each active contact in the *group-ID*. Due to the use of an apparent +radius in the *mdr* model, the keyword/arg pair *cutoff radius* must be specified for +*pair/local* to properly detect existing contacts. + +.. code-block:: LAMMPS + + run 0 + compute ID group-ID property/atom d_Velas + compute ID group-ID property/atom d_sigmaxx + compute ID group-ID property/atom d_sigmayy + compute ID group-ID property/atom d_sigmazz + compute ID group-ID property/atom d_Acon1 + compute ID group-ID pair/local p13 cutoff radius + +.. note:: + + The *mdr* model has two example input scripts within the + *examples/granular* directory. The first is a die compaction + simulation involving 200 particles named *in.tableting.200*. + The second is a triaxial compaction simulation involving 12 + particles named *in.triaxial.compaction.12*. + ---------- In addition, the normal force is augmented by a damping term of the @@ -171,7 +307,8 @@ following general form: \mathbf{F}_{n,damp} = -\eta_n \mathbf{v}_{n,rel} -Here, :math:`\mathbf{v}_{n,rel} = (\mathbf{v}_j - \mathbf{v}_i) \cdot \mathbf{n}\ \mathbf{n}` is the component of relative velocity along +Here, :math:`\mathbf{v}_{n,rel} = (\mathbf{v}_j - \mathbf{v}_i) \cdot +\mathbf{n}\ \mathbf{n}` is the component of relative velocity along :math:`\mathbf{n}`. The optional *damping* keyword to the *pair_coeff* command followed by @@ -189,6 +326,7 @@ for the damping model currently supported are: 3. *viscoelastic* 4. *tsuji* 5. *coeff_restitution* +6. *mdr* (class) : :math:`d_{type}` If the *damping* keyword is not specified, the *viscoelastic* model is used by default. @@ -278,6 +416,37 @@ the damping coefficient, it accurately reproduces the specified coefficient of restitution for both monodisperse and polydisperse particle pairs. This damping model is not compatible with cohesive normal models such as *JKR* or *DMT*. +The *mdr* damping class contains multiple damping models that can be toggled between +by specifying different integer values for the :math:`d_{type}` input parameter. This +damping option is only compatible with the normal *mdr* contact model. + +Setting :math:`d_{type} = 1` is the suggested damping option. This specifies a damping +model that takes into account the contact stiffness :math:`k_{mdr}` calculated +by the normal *mdr* contact model to determine the damping coefficient: + +.. math:: + + \eta_n = \eta_{n0} (m_{eff}k_{mdr})^{1/2}, + +where :math:`k_{mdr}` is proportional to contact radius :math:`a_{mdr}` tracked by the +normal *mdr* contact model: + +.. math:: + + k_{mdr} = 2 E_{eff} a_{mdr}. + +In this case, :math:`\eta_{n0}` is simply a dimensionless coefficient that scales the +the overall damping coefficient. + +The other supported option is :math:`d_{type} = 2`, which defines a simple damping model +similar to the *velocity* option + +.. math:: + + \eta_n = \eta_{n0}, + +but has additional checks to avoid non-physical damping after plastic deformation. + The total normal force is computed as the sum of the elastic and damping components: @@ -346,7 +515,8 @@ the normal force: F_{n0} = \|\mathbf{F}_n\| For cohesive models such as *jkr* and *dmt*, the critical force is -adjusted so that the critical tangential force approaches :math:`\mu_t F_{pulloff}`, see :ref:`Marshall `, equation 43, and +adjusted so that the critical tangential force approaches +:math:`\mu_t F_{pulloff}`, see :ref:`Marshall `, equation 43, and :ref:`Thornton `. For both models, :math:`F_{n0}` takes the form: @@ -436,7 +606,6 @@ of :math:`a`, the radius of the contact region. The tangential force is given by \mathbf{F}_t = -\min(\mu_t F_{n0}, \|-k_t a \mathbf{\xi} + \mathbf{F}_\mathrm{t,damp}\|) \mathbf{t} - Here, :math:`a` is the radius of the contact region, given by :math:`a =\sqrt{R\delta}` for all normal contact models, except for *jkr*, where it is given implicitly by :math:`\delta = a^2/R - 2\sqrt{\pi \gamma a/E}`, see @@ -552,9 +721,11 @@ the tangential force: \mathbf{F}_{roll,0} = k_{roll} \mathbf{\xi}_{roll} - \gamma_{roll} \mathbf{v}_{roll} -Here, :math:`\mathbf{v}_{roll} = -R(\boldsymbol{\Omega}_i - \boldsymbol{\Omega}_j) \times \mathbf{n}` is the relative rolling -velocity, as given in :ref:`Wang et al ` and -:ref:`Luding `. This differs from the expressions given by :ref:`Kuhn and Bagi ` and used in :ref:`Marshall `; see :ref:`Wang et al ` for details. The rolling displacement is given by: +Here, :math:`\mathbf{v}_{roll} = -R(\boldsymbol{\Omega}_i - \boldsymbol{\Omega}_j) +\times \mathbf{n}` is the relative rolling velocity, as given in +:ref:`Wang et al ` and :ref:`Luding `. This differs from the +expressions given by :ref:`Kuhn and Bagi ` and used in :ref:`Marshall `; +see :ref:`Wang et al ` for details. The rolling displacement is given by: .. math:: @@ -611,9 +782,10 @@ the most straightforward treatment: \tau_{twist,0} = -k_{twist}\xi_{twist} - \gamma_{twist}\Omega_{twist} -Here :math:`\xi_{twist} = \int_{t_0}^t \Omega_{twist} (\tau) \mathrm{d}\tau` is the twisting angular displacement, and -:math:`\Omega_{twist} = (\mathbf{\Omega}_i - \mathbf{\Omega}_j) \cdot \mathbf{n}` is the relative twisting angular velocity. The torque -is then truncated according to: +Here :math:`\xi_{twist} = \int_{t_0}^t \Omega_{twist} (\tau) \mathrm{d}\tau` is +the twisting angular displacement, and +:math:`\Omega_{twist} = (\mathbf{\Omega}_i - \mathbf{\Omega}_j) \cdot \mathbf{n}` +is the relative twisting angular velocity. The torque is then truncated according to: .. math:: @@ -667,6 +839,19 @@ attractive force. This keyword cannot be used with the JKR or DMT models. ---------- +The standard velocity-Verlet integration scheme's half-step staggering of +position and velocity can introduce inaccuracies in frictional tangential +force calculations, resulting in unphysical kinematics in certain systems. +These effects are particularly pronounced in polydisperse frictional flows +characterized by large-to-small size ratios exceeding three. The +*synchronized_verlet* flag implements an alternate Velocity-Verlet integration +scheme, as detailed in :ref:`Vyas et al `, that synchronizes position +and velocity updates for force evaluation. By refining tangential force +calculations, the *synchronized_verlet* method ensures physically consistent +results without significantly impacting computational cost. + +---------- + The optional *heat* keyword enables heat conduction. The options currently supported are: @@ -674,7 +859,10 @@ supported are: 2. *radius* : :math:`k_{s}` 3. *area* : :math:`h_{s}` -If the *heat* keyword is not specified, the model defaults to *none*. +If the *heat* keyword is not specified, the model defaults to *none*. All +heat models calculate an additional pairwise quantity accessible by the +single() function (described below) which is the heat conducted between the +two particles. For *heat* *radius*, the heat :math:`Q` conducted between two particles is given by @@ -778,8 +966,9 @@ or E_{eff,ij} = \frac{E_{ij}}{2(1-\nu_{ij}^2)} -These pair styles write their information to :doc:`binary restart files `, so a pair_style command does not need to be -specified in an input script that reads a restart file. +These pair styles write their information to :doc:`binary restart files `, +so a pair_style command does not need to be specified in an input script that reads +a restart file. These pair styles can only be used via the *pair* keyword of the :doc:`run_style respa ` command. They do not support the @@ -789,7 +978,7 @@ The single() function of these pair styles returns 0.0 for the energy of a pairwise interaction, since energy is not conserved in these dissipative potentials. It also returns only the normal component of the pairwise interaction force. However, the single() function also -calculates 13 extra pairwise quantities. The first 3 are the +calculates at least 13 extra pairwise quantities. The first 3 are the components of the tangential force between particles I and J, acting on particle I. The fourth is the magnitude of this tangential force. The next 3 (5-7) are the components of the rolling torque acting on @@ -797,12 +986,20 @@ particle I. The next entry (8) is the magnitude of the rolling torque. The next entry (9) is the magnitude of the twisting torque acting about the vector connecting the two particle centers. The next 3 (10-12) are the components of the vector connecting -the centers of the two particles (x_I - x_J). The last quantity (13) -is the heat flow between the two particles, set to 0 if no heat model -is active. - -These extra quantities can be accessed by the :doc:`compute pair/local ` command, as *p1*, *p2*, ..., -*p12*\ . +the centers of the two particles (x_I - x_J). If a granular sub-model +calculates additional contact information (e.g. the heat sub-models +calculate the amount of heat exchanged), these quantities are appended +to the end of this list. First, any extra values from the normal sub-model +are appended followed by the damping, tangential, rolling, twisting, then +heat models. See the descriptions of specific granular sub-models above +for information on any extra quantities. If two or more models are +defined by pair coefficients, the size of the array is set by the +maximum number of extra quantities in a model but the order of quantities +is determined by each model's specific set of sub-models. Any unused +quantities are zeroed. + +These extra quantities can be accessed by the :doc:`compute pair/local +` command, as *p1*, *p2*, ..., *p12*\ . ---------- @@ -870,10 +1067,32 @@ solids. Proc. R. Soc. Lond. A, 324(1558), 301-313. .. _DMT1975: -**Derjaguin et al, 1975)** Derjaguin, B. V., Muller, V. M., & Toporov, +**(Derjaguin et al, 1975)** Derjaguin, B. V., Muller, V. M., & Toporov, Y. P. (1975). Effect of contact deformations on the adhesion of particles. Journal of Colloid and interface science, 53(2), 314-326. +.. _Zunker2024I: + +**(Zunker and Kamrin, 2024)** Zunker, W., & Kamrin, K. (2024). +A mechanically-derived contact model for adhesive elastic-perfectly +plastic particles, Part I: Utilizing the method of dimensionality +reduction. Journal of the Mechanics and Physics of Solids, 183, 105492. + +.. _Zunker2024II: + +**(Zunker and Kamrin, 2024)** Zunker, W., & Kamrin, K. (2024). +A mechanically-derived contact model for adhesive elastic-perfectly +plastic particles, Part II: Contact under high compaction-modeling +a bulk elastic response. Journal of the Mechanics and Physics of Solids, +183, 105493. + +.. _Zunker2025: + +**(Zunker et al, 2025)** Zunker, W., Dunatunga, S., Thakur, S., +Tang, P., & Kamrin, K. (2025). Experimentally validated DEM for large +deformation powder compaction: Mechanically-derived contact model and +screening of non-physical contacts. Powder Technology, 120972. + .. _Luding2008: **(Luding, 2008)** Luding, S. (2008). Cohesive, frictional powders: @@ -943,3 +1162,8 @@ I. Assembling process, geometry, and contact networks. Phys. Rev. E, 76, 061302. Heat conduction in granular materials. AIChE Journal, 47(5), 1052-1059. +.. _Vyas2025: + +**(Vyas et al, 2025)** Vyas D. R., Ottino J. M., Lueptow R. M., & Umbanhowar P. B. (2025). +Improved Velocity-Verlet Algorithm for the Discrete Element Method. +Computer Physics Communications, 109524. diff --git a/doc/src/pair_hbond_dreiding.rst b/doc/src/pair_hbond_dreiding.rst index ce19ff9e38f..2c5059ffa96 100644 --- a/doc/src/pair_hbond_dreiding.rst +++ b/doc/src/pair_hbond_dreiding.rst @@ -1,30 +1,46 @@ .. index:: pair_style hbond/dreiding/lj .. index:: pair_style hbond/dreiding/lj/omp +.. index:: pair_style hbond/dreiding/lj/angleoffset +.. index:: pair_style hbond/dreiding/lj/angleoffset/omp .. index:: pair_style hbond/dreiding/morse .. index:: pair_style hbond/dreiding/morse/omp +.. index:: pair_style hbond/dreiding/morse/angleoffset +.. index:: pair_style hbond/dreiding/morse/angleoffset/omp pair_style hbond/dreiding/lj command ==================================== Accelerator Variants: *hbond/dreiding/lj/omp* +pair_style hbond/dreiding/lj/angleoffset command +================================================ + +Accelerator Variants: *hbond/dreiding/lj/angleoffset/omp* + pair_style hbond/dreiding/morse command ======================================= Accelerator Variants: *hbond/dreiding/morse/omp* +pair_style hbond/dreiding/morse/angleoffset command +=================================================== + +Accelerator Variants: *hbond/dreiding/morse/angleoffset/omp* + + Syntax """""" .. code-block:: LAMMPS - pair_style style N inner_distance_cutoff outer_distance_cutoff angle_cutoff + pair_style style N inner_distance_cutoff outer_distance_cutoff angle_cutoff equilibrium_angle -* style = *hbond/dreiding/lj* or *hbond/dreiding/morse* +* style = *hbond/dreiding/lj* or *hbond/dreiding/morse* or *hbond/dreiding/lj/angleoffset* or *hbond/dreiding/morse/angleoffset* * N = power of cosine of angle theta (integer) * inner_distance_cutoff = global inner cutoff for Donor-Acceptor interactions (distance units) * outer_distance_cutoff = global cutoff for Donor-Acceptor interactions (distance units) * angle_cutoff = global angle cutoff for Acceptor-Hydrogen-Donor interactions (degrees) +* (with style angleoffset) equilibrium_angle = global equilibrium angle for Acceptor-Hydrogen-Donor interactions (degrees) Examples """""""" @@ -40,6 +56,9 @@ Examples labelmap atom 1 C 2 O 3 H pair_coeff C O hbond/dreiding/morse H i 3.88 1.7241379 2.9 2 9.0 11.0 90.0 + pair_style hybrid/overlay lj/cut 10.0 hbond/dreiding/lj 4 9.0 11.0 90 170.0 + pair_coeff 1 2 hbond/dreiding/lj 3 i 9.5 2.75 4 9.0 11.0 90.0 + Description """"""""""" @@ -49,21 +68,21 @@ force field, given by: .. math:: - E = & \left[LJ(r) | Morse(r) \right] \qquad \qquad \qquad r < r_{\rm in} \\ - = & S(r) * \left[LJ(r) | Morse(r) \right] \qquad \qquad r_{\rm in} < r < r_{\rm out} \\ - = & 0 \qquad \qquad \qquad \qquad \qquad \qquad \qquad r > r_{\rm out} \\ + E = & \left[LJ(r) | Morse(r) \right] \qquad \qquad \qquad r < r_\mathrm{in} \\ + = & S(r) * \left[LJ(r) | Morse(r) \right] \qquad \qquad r_\mathrm{in} < r < r_\mathrm{out} \\ + = & 0 \qquad \qquad \qquad \qquad \qquad \qquad \qquad r > r_\mathrm{out} \\ LJ(r) = & AR^{-12}-BR^{-10}cos^n\theta= \epsilon\left\lbrace 5\left[ \frac{\sigma}{r}\right]^{12}- 6\left[ \frac{\sigma}{r}\right]^{10} \right\rbrace cos^n\theta\\ Morse(r) = & D_0\left\lbrace \chi^2 - 2\chi\right\rbrace cos^n\theta= D_{0}\left\lbrace e^{- 2 \alpha (r - r_0)} - 2 e^{- \alpha (r - r_0)} \right\rbrace cos^n\theta \\ - S(r) = & \frac{ \left[r_{\rm out}^2 - r^2\right]^2 - \left[r_{\rm out}^2 + 2r^2 - 3{r_{\rm in}^2}\right]} - { \left[r_{\rm out}^2 - {r_{\rm in}}^2\right]^3 } + S(r) = & \frac{ \left[r_\mathrm{out}^2 - r^2\right]^2 + \left[r_\mathrm{out}^2 + 2r^2 - 3{r_\mathrm{in}^2}\right]} + { \left[r_\mathrm{out}^2 - {r_\mathrm{in}}^2\right]^3 } -where :math:`r_{\rm in}` is the inner spline distance cutoff, -:math:`r_{\rm out}` is the outer distance cutoff, :math:`\theta_c` is +where :math:`r_\mathrm{in}` is the inner spline distance cutoff, +:math:`r_\mathrm{out}` is the outer distance cutoff, :math:`\theta_c` is the angle cutoff, and :math:`n` is the power of the cosine of the angle :math:`\theta`. @@ -74,42 +93,53 @@ hydrogen (H) and the donor atoms: .. image:: JPG/dreiding_hbond.jpg :align: center -These 3-body interactions can be defined for pairs of acceptor and -donor atoms, based on atom types. For each donor/acceptor atom pair, -the third atom in the interaction is a hydrogen permanently bonded to -the donor atom, e.g. in a bond list read in from a data file via the +These 3-body interactions can be defined for pairs of acceptor and donor +atoms, based on atom types. For each donor/acceptor atom pair, the +third atom in the interaction is a hydrogen permanently bonded to the +donor atom, e.g. in a bond list read in from a data file via the :doc:`read_data ` command. The atom types of possible hydrogen atoms for each donor/acceptor type pair are specified by the :doc:`pair_coeff ` command (see below). Style *hbond/dreiding/lj* is the original DREIDING potential of -:ref:`(Mayo) `. It uses a LJ 12/10 functional for the Donor-Acceptor -interactions. To match the results in the original paper, use n = 4. +:ref:`(Mayo) `. It uses a LJ 12/10 functional for the +Donor-Acceptor interactions. To match the results in the original paper, +use n = 4. Style *hbond/dreiding/morse* is an improved version using a Morse potential for the Donor-Acceptor interactions. :ref:`(Liu) ` showed that the Morse form gives improved results for Dendrimer simulations, when n = 2. +.. versionadded:: 4Feb2025 + +The style variants *hbond/dreiding/lj/angleoffset* and +*hbond/dreiding/lj/angleoffset* take the equilibrium angle of the AHD as +input, allowing it to reach 180 degrees. This variant option was added +to account for cases (especially in some coarse-grained models) in which +the equilibrium state of the bonds may equal the minimum energy state. + See the :doc:`Howto bioFF ` page for more information on the DREIDING force field. .. note:: - Because the Dreiding hydrogen bond potential is only one portion - of an overall force field which typically includes other pairwise - interactions, it is common to use it as a sub-style in a :doc:`pair_style hybrid/overlay ` command, where another pair style - provides the repulsive core interaction between pairs of atoms, e.g. a - 1/r\^12 Lennard-Jones repulsion. + Because the Dreiding hydrogen bond potential is only one portion of + an overall force field which typically includes other pairwise + interactions, it is common to use it as a sub-style in a + :doc:`pair_style hybrid/overlay ` command, where another + pair style provides the repulsive core interaction between pairs of + atoms, e.g. a 1/r\^12 Lennard-Jones repulsion. .. note:: - When using the hbond/dreiding pair styles with :doc:`pair_style hybrid/overlay `, you should explicitly define pair + When using the hbond/dreiding pair styles with :doc:`pair_style + hybrid/overlay `, you should explicitly define pair interactions between the donor atom and acceptor atoms, (as well as between these atoms and ALL other atoms in your system). Whenever - :doc:`pair_style hybrid/overlay ` is used, ordinary mixing - rules are not applied to atoms like the donor and acceptor atoms - because they are typically referenced in multiple pair styles. + :doc:`pair_style hybrid/overlay ` is used, ordinary + mixing rules are not applied to atoms like the donor and acceptor + atoms because they are typically referenced in multiple pair styles. Neglecting to do this can cause difficult-to-detect physics problems. .. note:: @@ -119,6 +149,13 @@ on the DREIDING force field. special_bonds command (e.g. "special_bonds lj 0.0 0.0 1.0") to turn these interactions on. +.. note:: + + For the *angleoffset* variants, the referenced angle offset is the + supplementary angle of the equilibrium angle parameter. It means if + the equilibrium angle is 166.6 degrees, the calculated angle offset + is 13.4 degrees. + ---------- The following coefficients must be defined for pairs of eligible @@ -152,8 +189,8 @@ follows: * :math:`\epsilon` (energy units) * :math:`\sigma` (distance units) * *n* = exponent in formula above -* distance cutoff :math:`r_{\rm in}` (distance units) -* distance cutoff :math:`r_{\rm out}` (distance units) +* distance cutoff :math:`r_\mathrm{in}` (distance units) +* distance cutoff :math:`r_\mathrm{out}` (distance units) * angle cutoff (degrees) For the *hbond/dreiding/morse* style the list of coefficients is as @@ -165,11 +202,14 @@ follows: * :math:`\alpha` (1/distance units) * :math:`r_0` (distance units) * *n* = exponent in formula above -* distance cutoff :math:`r_{\rm in}` (distance units) +* distance cutoff :math:`r_\mathrm{in}` (distance units) * distance cutoff :math:`r_{out}` (distance units) * angle cutoff (degrees) -A single hydrogen atom type K can be specified, or a wild-card asterisk +For both the *hbond/dreiding/lj/angleoffset* and *hbond/dreiding/morse/angleoffset* styles an additional parameter is added: +* equilibrium angle (degrees) + +For all styles, a single hydrogen atom type K can be specified, or a wild-card asterisk can be used in place of or in conjunction with the K arguments to select multiple types as hydrogen atoms. This takes the form "\*" or "\*n" or "n\*" or "m\*n". See the :doc:`pair_coeff ` @@ -245,8 +285,7 @@ heading) the following commands could be included in an input script: Restrictions """""""""""" -This pair style can only be used if LAMMPS was built with the -MOLECULE package. See the :doc:`Build package ` doc page +The base pair styles can only be used if LAMMPS was built with the MOLECULE package. The *angleoffset* variant also requires the EXTRA-MOLECULE package. See the :doc:`Build package ` doc page for more info. Related commands diff --git a/doc/src/pair_hybrid.rst b/doc/src/pair_hybrid.rst index 93e56217364..05cc8ddf243 100644 --- a/doc/src/pair_hybrid.rst +++ b/doc/src/pair_hybrid.rst @@ -100,6 +100,56 @@ first is assigned to intra-molecular interactions (i.e. both atoms have the same molecule ID), the second to inter-molecular interactions (i.e. interacting atoms have different molecule IDs). +.. admonition:: When **NOT** to use a hybrid pair style + :class: warning + + Using pair style *hybrid* can be very tempting to use if you need a + **many-body potential** supporting a mix of elements for which you + cannot find a potential file that covers *all* of them. Regardless + of how this is set up, there will be *errors*. The major use case + where the error is *small*, is when the many-body sub-styles are used + on different objects (for example a slab and a liquid, a metal and a + nano-machining work piece). In that case the *mixed* terms + **should** be provided by a pair-wise additive potential (like + Lennard-Jones or Morse) to avoid unexpected behavior and reduce + errors. LAMMPS cannot easily check for this condition and thus will + accept good and bad choices alike. + + Outside of this, we *strongly* recommend *against* using pair style + hybrid with many-body potentials for the following reasons: + + 1. When trying to combine EAM or MEAM potentials, there is a *large* + error in the embedding term, since it is computed separately for + each sub-style only. + + 2. When trying to combine many-body potentials like Stillinger-Weber, + Tersoff, AIREBO, Vashishta, or similar, you have to understand + that the potential of a sub-style cannot be applied in a pair-wise + fashion but will need to be applied to multiples of atoms + (e.g. a Tersoff potential of elements A and B includes the + interactions A-A, B-B, A-B, A-A-A, A-A-B, A-B-B, A-B-A, B-A-A, + B-A-B, B-B-A, B-B-B; AIREBO also considers all quadruples of + atom elements). + + 3. When one of the sub-styles uses charge-equilibration (= QEq; like + in ReaxFF or COMB) you have inconsistent QEq behavior because + either you try to apply QEq to *all* atoms but then you are + missing the QEq parameters for the non-QEq pair style (and it + would be inconsistent to apply QEq for pair styles that are not + parameterized for QEq) or else you would have either no charges or + fixed charges interacting with the QEq which also leads to + inconsistent behavior between two sub-styles. When attempting to + use multiple ReaxFF instances to combine different potential + files, you might be able to work around the QEq limitations, but + point 2. still applies. + + We understand that it is frustrating to not be able to run simulations + due to lack of available potential files, but that does not justify + combining potentials in a broken way via pair style hybrid. This is + not what the hybrid pair styles are designed for. + +---------- + Here are two examples of hybrid simulations. The *hybrid* style could be used for a simulation of a metal droplet on a LJ surface. The metal atoms interact with each other via an *eam* potential, the surface atoms @@ -374,12 +424,11 @@ selected sub-style. ---------- -.. note:: - - Several of the potentials defined via the pair_style command in - LAMMPS are really many-body potentials, such as Tersoff, AIREBO, MEAM, - ReaxFF, etc. The way to think about using these potentials in a - hybrid setting is as follows. +Even though the command name "pair_style" would suggest that these are +pair-wise interactions, several of the potentials defined via the +pair_style command in LAMMPS are really many-body potentials, such as +Tersoff, AIREBO, MEAM, ReaxFF, etc. The way to think about using these +potentials in a hybrid setting is as follows. A subset of atom types is assigned to the many-body potential with a single :doc:`pair_coeff ` command, using "\* \*" to include diff --git a/doc/src/pair_ilp_graphene_hbn.rst b/doc/src/pair_ilp_graphene_hbn.rst index 36e971ef62c..e50509497ff 100644 --- a/doc/src/pair_ilp_graphene_hbn.rst +++ b/doc/src/pair_ilp_graphene_hbn.rst @@ -44,14 +44,14 @@ in :ref:`(Kolmogorov) `. .. math:: E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ - V_{ij} = & {\rm Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} + V_{ij} = & \mathrm{Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} \left [ \epsilon + f(\rho_{ij}) + f(\rho_{ji})\right ] - \frac{1}{1+e^{-d\left [ \left ( r_{ij}/\left (s_R \cdot r^{eff} \right ) \right )-1 \right ]}} \cdot \frac{C_6}{r^6_{ij}} \right \}\\ - \rho_{ij}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_i)^2 \\ - \rho_{ji}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_j)^2 \\ + \rho_{ij}^2 = & r_{ij}^2 - (\mathbf{r}_{ij} \cdot \mathbf{n}_i)^2 \\ + \rho_{ji}^2 = & r_{ij}^2 - (\mathbf{r}_{ij} \cdot \mathbf{n}_j)^2 \\ f(\rho) = & C e^{ -( \rho / \delta )^2 } \\ - {\rm Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - + \mathrm{Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 diff --git a/doc/src/pair_ilp_tmd.rst b/doc/src/pair_ilp_tmd.rst index 575bafdc912..f486f73c697 100644 --- a/doc/src/pair_ilp_tmd.rst +++ b/doc/src/pair_ilp_tmd.rst @@ -41,14 +41,14 @@ as described in :ref:`(Ouyang7) ` and :ref:`(Jiang) `. .. math:: E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ - V_{ij} = & {\rm Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} + V_{ij} = & \mathrm{Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} \left [ \epsilon + f(\rho_{ij}) + f(\rho_{ji})\right ] - \frac{1}{1+e^{-d\left [ \left ( r_{ij}/\left (s_R \cdot r^{eff} \right ) \right )-1 \right ]}} \cdot \frac{C_6}{r^6_{ij}} \right \}\\ - \rho_{ij}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_i)^2 \\ - \rho_{ji}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_j)^2 \\ + \rho_{ij}^2 = & r_{ij}^2 - (\mathbf{r}_{ij} \cdot \mathbf{n}_i)^2 \\ + \rho_{ji}^2 = & r_{ij}^2 - (\mathbf{r}_{ij} \cdot \mathbf{n}_j)^2 \\ f(\rho) = & C e^{ -( \rho / \delta )^2 } \\ - {\rm Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - + \mathrm{Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 @@ -67,7 +67,7 @@ calculating the normals. normal vectors used for graphene and h-BN is no longer valid for TMDs. In :ref:`(Ouyang7) `, a new definition is proposed, where for each atom `i`, its six nearest neighboring atoms belonging to the same - sub-layer are chosen to define the normal vector `{\bf n}_i`. + sub-layer are chosen to define the normal vector `\mathbf{n}_i`. The parameter file (e.g. TMD.ILP), is intended for use with *metal* :doc:`units `, with energies in meV. Two additional parameters, diff --git a/doc/src/pair_kolmogorov_crespi_full.rst b/doc/src/pair_kolmogorov_crespi_full.rst index 1a4706dd6f0..2af56cbf9b3 100644 --- a/doc/src/pair_kolmogorov_crespi_full.rst +++ b/doc/src/pair_kolmogorov_crespi_full.rst @@ -37,8 +37,8 @@ No simplification is made, E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ V_{ij} = & e^{-\lambda (r_{ij} -z_0)} \left [ C + f(\rho_{ij}) + f(\rho_{ji}) \right ] - A \left ( \frac{r_{ij}}{z_0}\right )^{-6} \\ - \rho_{ij}^2 = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{i})^2 \\ - \rho_{ji}^2 = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{j})^2 \\ + \rho_{ij}^2 = & r_{ij}^2 - (\mathbf{r}_{ij}\cdot \mathbf{n}_{i})^2 \\ + \rho_{ji}^2 = & r_{ij}^2 - (\mathbf{r}_{ij}\cdot \mathbf{n}_{j})^2 \\ f(\rho) & = e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { (\rho/\delta) }^{2n} It is important to have a sufficiently large cutoff to ensure smooth diff --git a/doc/src/pair_lambda_input_apip.rst b/doc/src/pair_lambda_input_apip.rst new file mode 100644 index 00000000000..f521ea80bf2 --- /dev/null +++ b/doc/src/pair_lambda_input_apip.rst @@ -0,0 +1,151 @@ +.. index:: pair_style lambda/input/apip +.. index:: pair_style lambda/input/csp/apip + +pair_style lambda/input/apip command +==================================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style lambda/input/apip cutoff + +* lambda/input/apip = style name of this pair style +* cutoff = global cutoff (distance units) + +pair_style lambda/input/csp/apip command +======================================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style lambda/input/csp/apip lattice keyword args + +* lambda/input/csp/apip = style name of this pair style +* lattice = *fcc* or *bcc* or integer + + .. parsed-literal:: + + *fcc* = use 12 nearest neighbors to calculate the CSP like in a perfect fcc lattice + *bcc* = use 8 nearest neighbors to calculate the CSP like in a perfect bcc lattice + integer = use N nearest neighbors to calculate the CSP + +* zero or more keyword/args pairs may be appended +* keyword = *cutoff* or *N_buffer* + + .. parsed-literal:: + + *cutoff* args = cutoff + cutoff = distance in which neighboring atoms are considered (> 0) + *N_buffer* args = N_buffer + N_buffer = number of additional neighbors, which are included in the j-j+N/2 calculation + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style lambda/input/csp/apip fcc + pair_style lambda/input/csp/apip fcc cutoff 5.0 + pair_style lambda/input/csp/apip bcc cutoff 5.0 N_buffer 2 + pair_style lambda/input/csp/apip 14 + +Description +""""""""""" + +This pair_styles calculates :math:`\lambda_i^\text{input}(t)`, which +is required for :doc:`fix lambda/apip `. + +The pair_style lambda_input sets :math:`\lambda_i^\text{input}(t) = 0`. + +The pair_style lambda_input/csp calculates +:math:`\lambda_i^\text{input}(t) = \text{CSP}_i(t)`. +The centro-symmetry parameter (CSP) :ref:`(Kelchner) ` is described +in :doc:`compute centro/atom `. + +The lattice argument is described in +:doc:`compute centro/atom ` and determines +the number of neighboring atoms that are used to compute the CSP. +The *N_buffer* argument allows to include more neighboring atoms in +the calculation of the contributions from the pair j,j+N/2 to the CSP as +discussed in :ref:`(Immel) `. + +The computation of :math:`\lambda_i^\text{input}(t)` is done by this +pair_style instead of by :doc:`fix lambda/apip `, as this computation +takes time and this pair_style can be included in the load-balancing via +:doc:`fix atom_weight/apip `. + +A code example for the calculation of the switching parameter for an adaptive- +precision potential is given in the following: +The adaptive-precision potential is created +by combining :doc:`pair_style eam/fs/apip ` +and :doc:`pair_style pace/precise/apip `. +The input, from which the switching parameter is calculated, is provided +by this pair_style. +The switching parameter is calculated by :doc:`fix lambda/apip `, +whereas the spatial +transition zone of the switching parameter is calculated by +:doc:`pair_style lambda/zone/apip `. + +.. code-block:: LAMMPS + + pair_style hybrid/overlay eam/fs/apip pace/precise/apip lambda/input/csp/apip fcc cutoff 5.0 lambda/zone/apip 12.0 + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/precise/apip Cu_precise.yace Cu + pair_coeff * * lambda/input/csp/apip + pair_coeff * * lambda/zone/apip + fix 2 all lambda/apip 3.0 3.5 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda 0.01 + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +The cutoff distance for this pair style can be mixed. The default mix +value is *geometric*\ . See the "pair_modify" command for details. + +This pair style does not support the :doc:`pair_modify ` +shift, table, and tail options. + +This pair style writes no information to :doc:`binary restart files `, so pair_style and pair_coeff commands need +to be specified in an input script that reads a restart file. + +This pair style does not support the use of the *inner*, *middle*, +and *outer* keywords of the :doc:`run_style respa ` command. + +---------- + +Restrictions +"""""""""""" +This fix is part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`compute centro/atom `, +:doc:`fix lambda/apip `, +:doc:`fix lambda_thermostat/apip `, +:doc:`pair_style lambda/zone/apip `, +:doc:`pair_style eam/apip `, +:doc:`pair_style pace/apip `, +:doc:`fix atom_weight/apip ` + +Default +""""""" + +N_buffer=0, cutoff=5.0 + +---------- + +.. _Kelchner_2: + +**(Kelchner)** Kelchner, Plimpton, Hamilton, Phys Rev B, 58, 11085 (1998). + +.. _Immel2025_6: + +**(Immel)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) diff --git a/doc/src/pair_lambda_zone_apip.rst b/doc/src/pair_lambda_zone_apip.rst new file mode 100644 index 00000000000..24fbeb0c96d --- /dev/null +++ b/doc/src/pair_lambda_zone_apip.rst @@ -0,0 +1,106 @@ +.. index:: pair_style lambda/zone/apip + +pair_style lambda/zone/apip command +=================================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style lambda/zone/apip cutoff + +* lambda/zone/apip = style name of this pair style +* cutoff = global cutoff (distance units) + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style lambda/zone/apip 12.0 + +Description +""""""""""" + +This pair_style calculates :math:`\lambda_{\text{min},i}`, which +is required for :doc:`fix lambda/apip `. +The meaning of :math:`\lambda_{\text{min},i}` is documented in +:doc:`fix lambda/apip `, as this pair_style is for use with +:doc:`fix lambda/apip ` only. + +This pair_style requires only the global cutoff as argument. +The remaining quantities, that are required to calculate +:math:`\lambda_{\text{min},i}` are extracted from +:doc:`fix lambda/apip ` and, thus, +do not need to be passed to this pair_style as arguments. + +.. warning:: + + The cutoff given as argument to this pair style is only relevant for the + neighbor list creation. The radii, which define :math:`r_{\lambda,\text{hi}}` and :math:`r_{\lambda,\text{lo}}` are defined by :doc:`fix lambda/apip `. + +The computation of :math:`\lambda_{\text{min},i}` is done by this +pair_style instead of by :doc:`fix lambda/apip `, as this computation +takes time and this pair_style can be included in the load-balancing via +:doc:`fix atom_weight/apip `. + +A code example for the calculation of the switching parameter for an +adaptive-precision interatomic potential (APIP) is given in the following: +The adaptive-precision potential is created +by combining :doc:`pair_style eam/fs/apip ` +and :doc:`pair_style pace/precise/apip `. +The input, from which the switching parameter is calculated, is provided +by :doc:`pair lambda/input/csp/apip `. +The switching parameter is calculated by :doc:`fix lambda/apip `, +whereas the spatial transition zone of the switching parameter is calculated +by this pair style. + +.. code-block:: LAMMPS + + pair_style hybrid/overlay eam/fs/apip pace/precise/apip lambda/input/csp/apip fcc cutoff 5.0 lambda/zone/apip 12.0 + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/precise/apip Cu_precise.yace Cu + pair_coeff * * lambda/input/csp/apip + pair_coeff * * lambda/zone/apip + fix 2 all lambda/apip 3.0 3.5 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda 0.01 + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +The cutoff distance for this pair style can be mixed. The default mix +value is *geometric*\ . See the "pair_modify" command for details. + +This pair style does not support the :doc:`pair_modify ` +shift, table, and tail options. + +This pair style writes no information to :doc:`binary restart files `, so pair_style and pair_coeff commands need +to be specified in an input script that reads a restart file. + +This pair style does not support the use of the *inner*, *middle*, +and *outer* keywords of the :doc:`run_style respa ` command. + +---------- + +Restrictions +"""""""""""" +This fix is part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`fix lambda/apip `, +:doc:`fix atom_weight/apip ` +:doc:`pair_style lambda/input/apip `, +:doc:`pair_style eam/apip `, +:doc:`pair_style pace/apip `, +:doc:`fix lambda_thermostat/apip `, + +Default +""""""" + +none diff --git a/doc/src/pair_lj.rst b/doc/src/pair_lj.rst index 1a099e009b5..b1e25cfc9f5 100644 --- a/doc/src/pair_lj.rst +++ b/doc/src/pair_lj.rst @@ -68,7 +68,7 @@ LJ cutoff specified in the pair_style command is used. Note that :math:`\sigma` is defined in the LJ formula as the zero-crossing distance for the potential, *not* as the energy minimum at -:math:`r_0 = 2^{\frac{1}{6}} \sigma`. The _same_ potential function becomes: +:math:`r_0 = 2^{\frac{1}{6}} \sigma`. The *same* potential function becomes: .. math:: diff --git a/doc/src/pair_lj_cut_coul.rst b/doc/src/pair_lj_cut_coul.rst index aa5f7a26205..da39ac16459 100644 --- a/doc/src/pair_lj_cut_coul.rst +++ b/doc/src/pair_lj_cut_coul.rst @@ -194,9 +194,9 @@ summation method, described in :ref:`Wolf `, given by: .. math:: E_i = \frac{1}{2} \sum_{j \neq i} - \frac{q_i q_j {\rm erfc}(\alpha r_{ij})}{r_{ij}} + + \frac{q_i q_j \mathrm{erfc}(\alpha r_{ij})}{r_{ij}} + \frac{1}{2} \sum_{j \neq i} - \frac{q_i q_j {\rm erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c + \frac{q_i q_j \mathrm{erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c where :math:`\alpha` is the damping parameter, and erfc() is the complementary error-function terms. This potential is essentially a diff --git a/doc/src/pair_lj_pirani.rst b/doc/src/pair_lj_pirani.rst new file mode 100644 index 00000000000..8052eeff02f --- /dev/null +++ b/doc/src/pair_lj_pirani.rst @@ -0,0 +1,163 @@ +.. index:: pair_style lj/pirani +.. index:: pair_style lj/pirani/omp + +pair_style lj/pirani command +============================ + +Accelerator Variants: *lj/pirani/omp* + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style lj/pirani cutoff + +* lj/pirani = name of the pair style +* cutoff = global cutoff (distance units) + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style lj/pirani 10.0 + pair_coeff 1 1 4.0 7.0 6.0 3.5 0.0045 + +Description +""""""""""" + +.. versionadded:: 12Jun2025 + +Pair style *lj/pirani* computes pairwise interactions from an Improved +Lennard-Jones (ILJ) potential according to :ref:`(Pirani) `. +The ILJ force field is adequate to model both equilibrium and +non-equilibrium properties of matter, in gaseous and condensed phases, +and at gas-surface interfaces. In particular, its use improves the +description of elementary process dynamics where the traditional +Lennard-Jones (LJ) formulation is usually applied. + + +.. math:: + + x = r/R_m \\ + n_x = \alpha*x^2 + \beta \\ + \gamma \equiv m \\ + + V(x) = \varepsilon \cdot \left( \frac{\gamma}{ n_x - \gamma} \left(\frac{1}{x} \right)^{n_x} + - \frac{n_x}{n_x - \gamma} \left(\frac{1}{x} \right)^{\gamma} \right) \qquad r < r_c + +:math:`r_c` is the cutoff. + + +An additional parameter, :math:`\alpha`, has been introduced in order to +be able to recover the traditional Lennard-Jones 12-6 with a specific +choice of parameters. With :math:`R_m \equiv r_0 = \sigma \cdot 2^{1 / +6}`, :math:`\alpha = 0`, :math:`\beta = 12` and :math:`\gamma = 6` it is +straightforward to prove that LJ 12-6 is obtained. Also, it can be +verified that using :math:`\alpha= 4`, :math:`\beta= 8` and +:math:`\gamma = 6`, at the equilibrium distance, the first and second +derivatives of ILJ match those of LJ 12-6. The parameter :math:`R_m` +corresponds to the equilibrium distance and :math:`\epsilon` to the well +depth. + + +This potential provides some advantages with respect to the standard LJ +potential, as explained in :ref:`(Pirani) `: it provides a more +realistic description of the long range behavior and an attenuation of +the hardness of the repulsive wall. + +This force field can be used for neutral-neutral (:math:`\gamma = 6`), +ion-neutral (:math:`\gamma = 4`) or ion-ion systems (:math:`\gamma = +1`). Notice that this implementation does not include explicit +electrostatic interactions. If these are desired, this pair style +should be used along with a Coulomb pair style like +:doc:`pair styles coul/cut or coul/long ` by using +:doc:`pair style hybrid/overlay ` and a suitable +:doc:`kspace style `, if needed. + +As discussed in :ref:`(Pirani) `, analysis of a variety of +systems showed that :math:`\alpha= 4` generally works very well. In +some special cases (e.g. those involving very small multiple charged +ions) this factor may take a slightly different value. The parameter +:math:`\beta` codifies the hardness (polarizability) of the interacting +partners, and for neutral-neutral systems it usually ranges from 6 +to 11. Moreover, the modulation of :math:`\beta` can model additional +interaction effects, such as charge transfer in the perturbative limit, +and can mitigate the effect of some uncertainty in the data used to +build up the potential function. + +The following coefficients must be defined for each pair of atoms +types via the :doc:`pair_coeff ` command as in the examples +above, or in the data file or restart files read by the +:doc:`read_data ` or :doc:`read_restart ` +commands: + +* :math:`\alpha` (dimensionless) +* :math:`\beta` (dimensionless) +* :math:`\gamma` (dimensionless) +* :math:`R_m` (distance units) +* :math:`\epsilon` (energy units) +* cutoff (distance units) + +The last coefficient is optional. If not specified, the global cutoff is used. + +---------- + +.. include:: accel_styles.rst + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +This pair style does not support mixing. Thus, coefficients for all I,J +pairs must be specified explicitly. + +This pair style supports the :doc:`pair_modify ` shift +option for the energy of the pair interaction. + +The :doc:`pair_modify ` table options are not relevant for +this pair style. + +This pair style does not support the :doc:`pair_modify ` +tail option for adding long-range tail corrections to energy and +pressure. + +This pair style writes its information to :doc:`binary restart files +`, so pair_style and pair_coeff commands do not need to be +specified in an input script that reads a restart file. + +This pair style supports the use of the *inner*, *middle*, and +*outer* keywords of the :doc:`run_style respa ` command, +meaning the pairwise forces can be partitioned by distance at different +levels of the rRESPA hierarchy. See the :doc:`run_style ` +command for details. + + +---------- + +Restrictions +"""""""""""" + +This pair style is only enabled if LAMMPS was built with the EXTRA-PAIR +package. See the :doc:`Build package ` page for more +info. + +Related commands +"""""""""""""""" + +* :doc:`pair_coeff ` +* :doc:`pair_style lj/cut ` + +Default +""""""" + +none + +-------------- + +.. _Pirani: + +**(Pirani)** F. Pirani, S. Brizi, L. Roncaratti, P. Casavecchia, D. Cappelletti and F. Vecchiocattivi, +Phys. Chem. Chem. Phys., 2008, 10, 5489-5503. diff --git a/doc/src/pair_lj_smooth.rst b/doc/src/pair_lj_smooth.rst index 4799ca3277c..d6b266d9326 100644 --- a/doc/src/pair_lj_smooth.rst +++ b/doc/src/pair_lj_smooth.rst @@ -48,13 +48,19 @@ At the inner cutoff the force and its first derivative will match the non-smoothed LJ formula. At the outer cutoff the force and its first derivative will be 0.0. The inner cutoff cannot be 0.0. +Explicit expressions for the coefficients C1, C2, C3, C4, as well as the +energy discontinuity at the cutoff can be found here :ref:`(Leoni_1) ` +and here :ref:`(Leoni_2) ` + .. note:: this force smoothing causes the energy to be discontinuous both in its values and first derivative. This can lead to poor energy - conservation and may require the use of a thermostat. Plot the energy - and force resulting from this formula via the - :doc:`pair_write ` command to see the effect. + conservation and may require the use of a thermostat. The energy + value discontinuity can be eliminated by shifting the potential + energy to be zero at the outer cutoff using the pair_modify shift + option. With or without shifting, you can plot the resulting energy + and force via the :doc:`pair_write ` command to see the effect. The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples @@ -122,3 +128,14 @@ Default """"""" none + +---------- + +.. _Leoni_1: + +**(Leoni_1)** F. Leoni et al., Phys Rev Lett, 134, 128201 (2025). + +.. _Leoni_2: + +**(Leoni_2)** F. Leoni et al., Phys Rev Lett, 134, Supplementary Material (2025). + diff --git a/doc/src/pair_mesodpd.rst b/doc/src/pair_mesodpd.rst index 6674b013baa..269701ee27d 100644 --- a/doc/src/pair_mesodpd.rst +++ b/doc/src/pair_mesodpd.rst @@ -200,7 +200,7 @@ force :math:`F_{ij}^C` are expressed as \mathbf{F}_{ij}^{D} & = -\gamma {\omega_{D}}(r_{ij})(\mathbf{e}_{ij} \cdot \mathbf{v}_{ij})\mathbf{e}_{ij} \\ \mathbf{F}_{ij}^{R} & = \sigma {\omega_{R}}(r_{ij}){\xi_{ij}}\Delta t^{-1/2} \mathbf{e}_{ij} \\ \omega_{C}(r) & = 1 - r/r_c \\ - \omega_{D}(r) & = \omega^2_{R}(r) = (1-r/r_c)^{\rm power_f} \\ + \omega_{D}(r) & = \omega^2_{R}(r) = (1-r/r_c)^\mathrm{power_f} \\ \sigma^2 = 2\gamma k_B T The concentration flux between two tDPD particles includes the Fickian @@ -211,7 +211,7 @@ by Q_{ij}^D & = -\kappa_{ij} w_{DC}(r_{ij}) \left( C_i - C_j \right) \\ Q_{ij}^R & = \epsilon_{ij}\left( C_i + C_j \right) w_{RC}(r_{ij}) \xi_{ij} \\ - w_{DC}(r_{ij}) & =w^2_{RC}(r_{ij}) = (1 - r/r_{cc})^{\rm power_{cc}} \\ + w_{DC}(r_{ij}) & =w^2_{RC}(r_{ij}) = (1 - r/r_{cc})^\mathrm{power_{cc}} \\ \epsilon_{ij}^2 & = m_s^2\kappa_{ij}\rho where the parameters kappa and epsilon determine the strength of the diff --git a/doc/src/pair_mgpt.rst b/doc/src/pair_mgpt.rst index 92bf9cd7384..e492e555acc 100644 --- a/doc/src/pair_mgpt.rst +++ b/doc/src/pair_mgpt.rst @@ -33,7 +33,7 @@ elemental bulk material in the form .. math:: - E_{\rm tot}({\bf R}_1 \ldots {\bf R}_N) = NE_{\rm vol}(\Omega ) + E_\mathrm{tot}(\mathbf{R}_1 \ldots \mathbf{R}_N) = NE_\mathrm{vol}(\Omega ) + \frac{1}{2} \sum _{i,j} \mbox{}^\prime \ v_2(ij;\Omega ) + \frac{1}{6} \sum _{i,j,k} \mbox{}^\prime \ v_3(ijk;\Omega ) + \frac{1}{24} \sum _{i,j,k,l} \mbox{}^\prime \ v_4(ijkl;\Omega ) diff --git a/doc/src/pair_mliap.rst b/doc/src/pair_mliap.rst index e325de0aa65..7f8b36bb836 100644 --- a/doc/src/pair_mliap.rst +++ b/doc/src/pair_mliap.rst @@ -145,6 +145,7 @@ per line. The detail of *nn* module implementation can be found at :ref:`(Yanxon) `. .. admonition:: Notes on mliappy models + :class: note When the *model* keyword is *mliappy*, if the filename ends in '.pt', or '.pth', it will be loaded using pytorch; otherwise, it will be diff --git a/doc/src/pair_pace_apip.rst b/doc/src/pair_pace_apip.rst new file mode 100644 index 00000000000..29c2a6088dc --- /dev/null +++ b/doc/src/pair_pace_apip.rst @@ -0,0 +1,147 @@ +.. index:: pair_style pace/apip +.. index:: pair_style pace/fast/apip +.. index:: pair_style pace/precise/apip + +pair_style pace/apip command +============================ + +pair_style pace/fast/apip command +================================= + +pair_style pace/precise/apip command +==================================== + +Constant precision variant: *pace* + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style pace/apip ... keyword values ... + pair_style pace/fast/apip ... keyword values ... + pair_style pace/precise/apip ... keyword values ... + +* one or more keyword/value pairs may be appended + + .. parsed-literal:: + + keyword = keywords of :doc:`pair pace ` + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style hybrid/overlay pace/fast/apip pace/precise/apip lambda/input/csp/apip fcc cutoff 5.0 lambda/zone/apip 12.0 + pair_coeff * * pace/fast/apip Cu_fast.yace Cu + pair_coeff * * pace/precise/apip Cu_precise.yace Cu + pair_coeff * * lambda/input/csp/apip + pair_coeff * * lambda/zone/apip + + pair_style hybrid/overlay eam/fs/apip pace/precise/apip lambda/input/csp/apip fcc cutoff 5.0 lambda/zone/apip 12.0 + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/precise/apip Cu_precise.yace Cu + pair_coeff * * lambda/input/csp/apip + pair_coeff * * lambda/zone/apip + + +Description +""""""""""" + +Pair style :doc:`pace ` computes interactions using the Atomic +Cluster Expansion (ACE), which is a general expansion of the atomic energy in +multi-body basis functions :ref:`(Drautz19) `. The *pace* +pair style provides an efficient implementation that is described in +this paper :ref:`(Lysogorskiy21) `. + +The potential energy :math:`E_i` of an atom :math:`i` of an adaptive-precision +interatomic potential (APIP) according to +:ref:`(Immel25) ` is given by + +.. math:: + + E_i^\text{APIP} = \lambda_i E_i^\text{(fast)} + (1-\lambda_i) E_i^\text{(precise)}\,, + +whereas the switching parameter :math:`\lambda_i` is computed +dynamically during a simulation by :doc:`fix lambda/apip ` +or set prior to a simulation via :doc:`set `. + +The pair style *pace/precise/apip* computes the potential energy +:math:`(1-\lambda_i) E_i^\text{(pace)}` and the +corresponding force and should be combined +with a fast potential that computes the potential energy +:math:`\lambda_i E_i^\text{(fast)}` and the corresponding force +via :doc:`pair_style hybrid/overlay `. + +The pair style *pace/fast/apip* computes the potential energy +:math:`\lambda_i E_i^\text{(pace)}` and the +corresponding force and should be combined +with a precise potential that computes the potential energy +:math:`(1-\lambda_i) E_i^\text{(precise)}` and the corresponding force +via :doc:`pair_style hybrid/overlay `. + +The pair_styles *pace/fast/apip* and *pace/precise/apip* +commands may be followed by the optional keywords of +:doc:`pair_style pace `, which are described +:doc:`here `. + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +For atom type pairs I,J and I != J, where types I and J correspond to +two different element types, mixing is performed by LAMMPS with +user-specifiable parameters as described above. You never need to +specify a pair_coeff command with I != J arguments for this style. + +This pair styles does not support the :doc:`pair_modify ` +shift, table, and tail options. + +This pair styles does not write its information to :doc:`binary restart +files `, since it is stored in potential files. Thus, you need +to re-specify the pair_style and pair_coeff commands in an input script +that reads a restart file. + +This pair styles can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. It does not support the +*inner*, *middle*, *outer* keywords. + +---------- + +Restrictions +"""""""""""" + +This pair styles are part of the APIP package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair_style pace `, +:doc:`pair_style hybrid/overlay `, +:doc:`fix lambda/apip `, +:doc:`fix lambda_thermostat/apip `, +:doc:`pair_style lambda/zone/apip `, +:doc:`pair_style lambda/input/apip `, +:doc:`pair_style eam/apip `, +:doc:`fix atom_weight/apip ` + +Default +""""""" + +See :doc:`pair_style pace `. + +---------- + +.. _Drautz2019_2: + +**(Drautz19)** Drautz, Phys Rev B, 99, 014104 (2019). + +.. _Lysogorskiy20211_2: + +**(Lysogorskiy21)** Lysogorskiy, van der Oord, Bochkarev, Menon, Rinaldi, Hammerschmidt, Mrovec, Thompson, Csanyi, Ortner, Drautz, npj Comp Mat, 7, 97 (2021). + +.. _Immel2025_7: + +**(Immel25)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) diff --git a/doc/src/pair_reaxff.rst b/doc/src/pair_reaxff.rst index 495572dc0e9..45532bc2a6c 100644 --- a/doc/src/pair_reaxff.rst +++ b/doc/src/pair_reaxff.rst @@ -158,11 +158,36 @@ drops to zero. Optional keywords *safezone*, *mincap*, and *minhbonds* are used for allocating reaxff arrays. Increasing these values can avoid memory problems, such as segmentation faults and bondchk failed errors, that -could occur under certain conditions. These keywords are not used by +could occur under certain conditions. These keywords are **not** used by the Kokkos version, which instead uses a more robust memory allocation scheme that checks if the sizes of the arrays have been exceeded and automatically allocates more memory. +.. admonition:: Memory management problems with ReaxFF + :class: tip + + The LAMMPS implementation of ReaxFF is adapted from a standalone MD + program written in C called `PuReMD + `_. It inherits from this code + a heuristic memory management that is different from what the rest of + LAMMPS uses. It assumes that a system is dense and already well + equilibrated, so that there are no large changes in how many and what + types of neighbors atoms have. However, not all systems are like + that, and thus there can be errors or segmentation faults if the + system changes too much. If you run into problems, here are three + options to avoid them: + + - Use the KOKKOS version of ReaxFF (KOKKOS is not only for GPUs, + but can also be compiled for serial or OpenMP execution) which + uses a different memory management approach. + - Break down a run command during which memory related errors happen + into multiple smaller segments so that the memory management + heuristics are re-initialized for each segment before they become + invalid. + - Increase the values for *safezone*, *mincap*, and *minhbonds* as + needed. This can lead to significant increase of memory consumption + through. + The keyword *tabulate* controls the size of interpolation table for Lennard-Jones and Coulomb interactions. Tabulation may also be set in the control file (see below). If tabulation is set in both the input script and the diff --git a/doc/src/pair_saip_metal.rst b/doc/src/pair_saip_metal.rst index ed011894c9e..211e5e93595 100644 --- a/doc/src/pair_saip_metal.rst +++ b/doc/src/pair_saip_metal.rst @@ -41,14 +41,14 @@ potential (ILP) potential for hetero-junctions formed with hexagonal .. math:: E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ - V_{ij} = & {\rm Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} + V_{ij} = & \mathrm{Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} \left [ \epsilon + f(\rho_{ij}) + f(\rho_{ji})\right ] - \frac{1}{1+e^{-d\left [ \left ( r_{ij}/\left (s_R \cdot r^{eff} \right ) \right )-1 \right ]}} \cdot \frac{C_6}{r^6_{ij}} \right \}\\ - \rho_{ij}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_i)^2 \\ - \rho_{ji}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_j)^2 \\ + \rho_{ij}^2 = & r_{ij}^2 - (\mathbf{r}_{ij} \cdot \mathbf{n}_i)^2 \\ + \rho_{ji}^2 = & r_{ij}^2 - (\mathbf{r}_{ij} \cdot \mathbf{n}_j)^2 \\ f(\rho) = & C e^{ -( \rho / \delta )^2 } \\ - {\rm Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - + \mathrm{Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 @@ -63,8 +63,8 @@ calculating the normals. .. note:: To account for the isotropic nature of the isolated gold atom - electron cloud, their corresponding normal vectors (`{\bf n}_i`) are - assumed to lie along the interatomic vector `{\bf r}_ij`. Notably, this + electron cloud, their corresponding normal vectors (`\mathbf{n}_i`) are + assumed to lie along the interatomic vector `\mathbf{r}_ij`. Notably, this assumption is suitable for many bulk material surfaces, for example, for systems possessing s-type valence orbitals or metallic surfaces, whose valence electrons are mostly diff --git a/doc/src/pair_spin_dipole.rst b/doc/src/pair_spin_dipole.rst index c38bba03aee..faa2bc74612 100644 --- a/doc/src/pair_spin_dipole.rst +++ b/doc/src/pair_spin_dipole.rst @@ -43,7 +43,7 @@ vector omega and mechanical force between particles I and J. .. math:: - \mathcal{H}_{\rm long} & = + \mathcal{H}_\mathrm{long} & = -\frac{\mu_{0} \left( \mu_B\right)^2}{4\pi} \sum_{i,j,i\neq j}^{N} \frac{g_i g_j}{r_{ij}^3} diff --git a/doc/src/pair_spin_dmi.rst b/doc/src/pair_spin_dmi.rst index 282da39ff78..bb98c72d84f 100644 --- a/doc/src/pair_spin_dmi.rst +++ b/doc/src/pair_spin_dmi.rst @@ -52,7 +52,7 @@ particle i: .. math:: \vec{\omega}_i = -\frac{1}{\hbar} \sum_{j}^{Neighb} \vec{s}_{j}\times \left(\vec{e}_{ij}\times \vec{D} \right) - ~~{\rm and}~~ + ~~\mathrm{and}~~ \vec{F}_i = -\sum_{j}^{Neighb} \frac{1}{r_{ij}} \vec{D} \times \left( \vec{s}_{i}\times \vec{s}_{j} \right) More details about the derivation of these torques/forces are reported in diff --git a/doc/src/pair_spin_exchange.rst b/doc/src/pair_spin_exchange.rst index 553af729835..a922c45a8d4 100644 --- a/doc/src/pair_spin_exchange.rst +++ b/doc/src/pair_spin_exchange.rst @@ -94,7 +94,7 @@ submitted to a force :math:`\vec{F}_{i}` for spin-lattice calculations (see \vec{\omega}_{i} = \frac{1}{\hbar} \sum_{j}^{Neighb} {J} \left(r_{ij} \right)\,\vec{s}_{j} - ~~{\rm and}~~ + ~~\mathrm{and}~~ \vec{F}_{i} = \sum_{j}^{Neighb} \frac{\partial {J} \left(r_{ij} \right)}{ \partial r_{ij}} \left( \vec{s}_{i}\cdot \vec{s}_{j} \right) \vec{e}_{ij} diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 93e02422d24..dd0d1031a22 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -188,7 +188,9 @@ accelerated styles exist. * :doc:`eam/cd ` - concentration-dependent EAM * :doc:`eam/cd/old ` - older two-site model for concentration-dependent EAM * :doc:`eam/fs ` - Finnis-Sinclair EAM +* :doc:`eam/fs/apip ` - :doc:`adaptive precision ` version of FS EAM, used as fast potential * :doc:`eam/he ` - Finnis-Sinclair EAM modified for Helium in metals +* :doc:`eam/apip ` - :doc:`adaptive-precision ` version of EAM, used as fast potential * :doc:`edip ` - three-body EDIP potential * :doc:`edip/multi ` - multi-element EDIP potential * :doc:`edpd ` - eDPD particle interactions @@ -207,7 +209,9 @@ accelerated styles exist. * :doc:`gw/zbl ` - Gao-Weber potential with a repulsive ZBL core * :doc:`harmonic/cut ` - repulsive-only harmonic potential * :doc:`hbond/dreiding/lj ` - DREIDING hydrogen bonding LJ potential +* :doc:`hbond/dreiding/lj/angleoffset ` - DREIDING hydrogen bonding LJ potential with offset for hbond angle * :doc:`hbond/dreiding/morse ` - DREIDING hydrogen bonding Morse potential +* :doc:`hbond/dreiding/morse/angleoffset ` - DREIDING hydrogen bonding Morse potential with offset for hbond angle * :doc:`hdnnp ` - High-dimensional neural network potential * :doc:`hippo ` - * :doc:`ilp/graphene/hbn ` - registry-dependent interlayer potential (ILP) @@ -215,6 +219,9 @@ accelerated styles exist. * :doc:`kim ` - interface to potentials provided by KIM project * :doc:`kolmogorov/crespi/full ` - Kolmogorov-Crespi (KC) potential with no simplifications * :doc:`kolmogorov/crespi/z ` - Kolmogorov-Crespi (KC) potential with normals along z-axis +* :doc:`lambda/input/apip ` - constant as input for the precision calculation of an :doc:`adaptive-precision interatomic potential (APIP) ` +* :doc:`lambda/input/csp/apip ` - CSP as input for the precision calculation of an :doc:`adaptive-precision interatomic potential (APIP) ` +* :doc:`lambda/zone/apip ` - transition zone of an :doc:`adaptive-precision interatomic potential ` * :doc:`lcbop ` - long-range bond-order potential (LCBOP) * :doc:`lebedeva/z ` - Lebedeva interlayer potential for graphene with normals along z-axis * :doc:`lennard/mdf ` - LJ potential in A/B form with a taper function @@ -270,6 +277,7 @@ accelerated styles exist. * :doc:`lj/long/dipole/long ` - long-range LJ and long-range point dipoles * :doc:`lj/long/tip4p/long ` - long-range LJ and long-range Coulomb for TIP4P water * :doc:`lj/mdf ` - LJ potential with a taper function +* :doc:`lj/pirani ` - Improved LJ potential * :doc:`lj/relres ` - LJ using multiscale Relative Resolution (RelRes) methodology :ref:`(Chaimovich) `. * :doc:`lj/spica ` - LJ for SPICA coarse-graining * :doc:`lj/spica/coul/long ` - LJ for SPICA coarse-graining with long-range Coulomb @@ -327,6 +335,9 @@ accelerated styles exist. * :doc:`oxrna2/xstk ` - * :doc:`pace ` - Atomic Cluster Expansion (ACE) machine-learning potential * :doc:`pace/extrapolation ` - Atomic Cluster Expansion (ACE) machine-learning potential with extrapolation grades +* :doc:`pace/apip ` - :doc:`adaptive-precision ` version of ACE, used as precise potential +* :doc:`pace/fast/apip ` - :doc:`adaptive-precision ` version of ACE, used as fast potential +* :doc:`pace/precise/apip ` - :doc:`adaptive-precision ` version of ACE, used as precise potential * :doc:`pedone ` - Pedone (PMMCS) potential (non-Coulomb part) * :doc:`pod ` - Proper orthogonal decomposition (POD) machine-learning potential * :doc:`peri/eps ` - Peridynamic EPS potential diff --git a/doc/src/plugin.rst b/doc/src/plugin.rst index f8f668789de..e5198604c77 100644 --- a/doc/src/plugin.rst +++ b/doc/src/plugin.rst @@ -10,16 +10,17 @@ Syntax plugin command args -* command = *load* or *unload* or *list* or *clear* +* command = *load* or *unload* or *list* or *clear* or *restore* * args = list of arguments for a particular plugin command .. parsed-literal:: *load* file = load plugin(s) from shared object in *file* *unload* style name = unload plugin *name* of style *style* - *style* = *pair* or *bond* or *angle* or *dihedral* or *improper* or *kspace* or *compute* or *fix* or *region* or *command* + *style* = *pair* or *bond* or *angle* or *dihedral* or *improper* or *kspace* or *compute* or *fix* or *region* or *command* or *run* or *min* *list* = print a list of currently loaded plugins *clear* = unload all currently loaded plugins + *restore* = restore all loaded plugins Examples """""""" @@ -31,6 +32,7 @@ Examples plugin unload command hello plugin list plugin clear + plugin restore Description """"""""""" @@ -40,22 +42,46 @@ commands into a LAMMPS binary from so-called dynamic shared object (DSO) files. This enables to add new functionality to an existing LAMMPS binary without having to recompile and link the entire executable. +.. admonition:: Plugins are a global, per-executable property + :class: Hint + + Unlike most settings in LAMMPS, plugins are a per-executable global + property. Loading a plugin means that it is not only available for + the current LAMMPS instance but for all *future* LAMMPS instances. + + After a :doc:`clear ` command, all currently loaded plugins + will be restored and do not need to be loaded again. + + When using the library interface or the Python or Fortran module + to create multiple concurrent LAMMPS instances, all plugins should + be loaded by the first created LAMMPS instance as all future instances + will inherit them. To import plugins that were loaded by a different + LAMMPS instance, use the *restore* command. + + The *load* command will load and initialize all plugins contained in the -plugin DSO with the given filename. A message with information the -plugin style and name and more will be printed. Individual DSO files -may contain multiple plugins. More details about how to write and +plugin DSO with the given filename. A message with information about +the plugin style and name and more will be printed. Individual DSO +files may contain multiple plugins. If a plugin is already loaded +it will be skipped. More details about how to write and compile the plugin DSO is given in programmer's guide part of the manual under :doc:`Developer_plugins`. The *unload* command will remove the given style or the given name from the list of available styles. If the plugin style is currently in use, -that style instance will be deleted. +that style instance will be deleted and replaced by the default setting +for that style. The *list* command will print a list of the loaded plugins and their styles and names. The *clear* command will unload all currently loaded plugins. +.. versionadded:: 12Jun2025 + +The *restore* command will restore all currently loaded plugins. +This allows to "import" plugins into a different LAMMPS instance. + .. admonition:: Automatic loading of plugins :class: note @@ -79,7 +105,7 @@ If plugins access functions or classes from a package, LAMMPS must have been compiled with that package included. Plugins are dependent on the LAMMPS binary interface (ABI) -and particularly the MPI library used. So they are not guaranteed +and particularly the MPI library used. So they are not guaranteed to work when the plugin was compiled with a different MPI library or different compilation settings or a different LAMMPS version. There are no checks, so if there is a mismatch the plugin object diff --git a/doc/src/python.rst b/doc/src/python.rst index 99f32e7c80b..bdde9c9a789 100644 --- a/doc/src/python.rst +++ b/doc/src/python.rst @@ -10,7 +10,7 @@ Syntax python mode keyword args ... -* mode = *source* or name of Python function +* mode = *source* or *name* of Python function if mode is *source*: @@ -18,35 +18,39 @@ Syntax keyword = *here* or name of a *Python file* *here* arg = inline - inline = one or more lines of Python code which defines func + inline = one or more lines of Python code which will be executed immediately must be a single argument, typically enclosed between triple quotes *Python file* = name of a file with Python code which will be executed immediately -* if *mode* is the name of a Python function, one or more keywords with/without arguments must be appended +* if *mode* is *name* of a Python function: .. parsed-literal:: + one or more keywords with/without arguments must be appended keyword = *invoke* or *input* or *return* or *format* or *length* or *file* or *here* or *exists* - *invoke* arg = none = invoke the previously defined Python function + *invoke* arg = logreturn (optional) + invoke the previously-defined Python function + if logreturn is specified, print the return value of the invoked function to the screen and logfile *input* args = N i1 i2 ... iN N = # of inputs to function i1,...,iN = value, SELF, or LAMMPS variable name value = integer number, floating point number, or string - SELF = reference to LAMMPS itself which can be accessed by Python function - variable = v_name, where name = name of LAMMPS variable, e.g. v_abc + SELF = reference to LAMMPS itself which can then be accessed by Python function + variable = v_name, where name = name of a LAMMPS variable, e.g. v_abc + internal variable = iv_name, where name = name of a LAMMPS internal-style variable, e.g. iv_xyz *return* arg = varReturn varReturn = v_name = LAMMPS variable name which the return value of the Python function will be assigned to *format* arg = fstring with M characters M = N if no return value, where N = # of inputs M = N+1 if there is a return value - fstring = each character (i,f,s,p) corresponds in order to an input or return value - 'i' = integer, 'f' = floating point, 's' = string, 'p' = SELF + fstring = each character (i,f,s,p) corresponds (in order) to an input or return value + 'i' = integer, 'f' = floating point, 's' = string, 'p' = SELF *length* arg = Nlen Nlen = max length of string returned from Python function *file* arg = filename - filename = file of Python code, which defines func + filename = file of Python code, which defines the Python function *here* arg = inline - inline = one or more lines of Python code which defines func + inline = one or more lines of Python code which defines the Python function must be a single argument, typically enclosed between triple quotes *exists* arg = none = Python code has been loaded by previous python command @@ -56,7 +60,7 @@ Examples .. code-block:: LAMMPS python pForce input 2 v_x 20.0 return v_f format fff file force.py - python pForce invoke + python pForce invoke logreturn python factorial input 1 myN return v_fac format ii here """ def factorial(n): @@ -87,75 +91,149 @@ Examples Description """"""""""" -The *python* command allows interfacing LAMMPS with an embedded Python -interpreter and enables either executing arbitrary python code in that -interpreter, registering a Python function for future execution (as a -python style variable, from a fix interfaced with python, or for direct -invocation), or invoking such a previously registered function. - -Arguments, including LAMMPS variables, can be passed to the function -from the LAMMPS input script and a value returned by the Python function -assigned to a LAMMPS variable. The Python code for the function can be included -directly in the input script or in a separate Python file. The function -can be standard Python code or it can make "callbacks" to LAMMPS through -its library interface to query or set internal values within LAMMPS. -This is a powerful mechanism for performing complex operations in a -LAMMPS input script that are not possible with the simple input script -and variable syntax which LAMMPS defines. Thus your input script can -operate more like a true programming language. +The *python* command interfaces LAMMPS with an embedded Python +interpreter and enables executing arbitrary python code in that +interpreter. This can be done immediately, by using *mode* = *source*. +Or execution can be deferred, by registering a Python function for later +execution, by using *mode* = *name* of a Python function. + +Later execution can be triggered in one of two ways. One is to use the +python command again with its *invoke* keyword. The other is to trigger +the evaluation of a python-style, equal-style, vector-style, or +atom-style variable. A python-style variable invokes its associated +Python function; its return value becomes the value of the python-style +variable. Equal-, vector-, and atom-style variables can use a Python +function wrapper in their formulas which encodes the python-style +variable name, and specifies arguments (which themselves can be numeric +formulas) to pass to the Python function associated with the +python-style variable. + +As explained on the :doc:`variable ` doc page, the definition +of a python-style variable associates a Python function name with the +variable. Its specification must match the *mode* argument of the +*python* command for the Python function name. For example these two +commands would be consistent: + +.. code-block:: LAMMPS + + variable foo python myMultiply + python myMultiply return v_foo format f file funcs.py + +The two commands can appear in either order in the input script so long +as both are specified before the Python function is invoked for the +first time. + +Note that python-style, equal-style, vector-style, and atom-style +variables can be used in many different ways within LAMMPS. They can be +evaluated directly in an input script, effectively replacing the +variable with its value. Or they can be passed to various commands as +arguments, so that the variable is evaluated multiple times during a +simulation run. See the :doc:`variable ` command doc page for +more details on variable styles which enable Python function evaluation. + +The Python code for a Python function can be included directly in the +input script or in a separate Python file. The function can be standard +Python code or it can make "callbacks" to LAMMPS through its library +interface to query or set internal values within LAMMPS. This is a +powerful mechanism for performing complex operations in a LAMMPS input +script that are not possible with the simple input script and variable +syntax which LAMMPS defines. Thus your input script can operate more +like a true programming language. Use of this command requires building LAMMPS with the PYTHON package which links to the Python library so that the Python interpreter is embedded in LAMMPS. More details about this process are given below. -There are two ways to invoke a Python function once it has been -registered. One is using the *invoke* keyword. The other is to assign -the function to a :doc:`python-style variable ` defined in -your input script. Whenever the variable is evaluated, it will execute -the Python function to assign a value to the variable. Note that -variables can be evaluated in many different ways within LAMMPS. They -can be substituted with their result directly in an input script, or -they can be passed to various commands as arguments, so that the -variable is evaluated during a simulation run. - A broader overview of how Python can be used with LAMMPS is given in the :doc:`Use Python with LAMMPS ` section of the -documentation. There also is an ``examples/python`` directory which +documentation. There is also an ``examples/python`` directory which illustrates use of the python command. ---------- -The first argument of the *python* command is either the *source* -keyword or the name of a Python function. This defines the mode -of the python command. +The first argument to the *python* command is the *mode* setting, which +is either *source* or the *name* of a Python function. .. versionchanged:: 22Dec2022 -If the *source* keyword is used, it is followed by either a file name or -the *here* keyword. No other keywords can be used. The *here* keyword -is followed by a string with python commands, either on a single line -enclosed in quotes, or as multiple lines enclosed in triple quotes. -These Python commands will be passed to the python interpreter and -executed immediately without registering a Python function for future -execution. The code will be loaded into and run in the "main" module of -the Python interpreter. This allows running arbitrary Python code at -any time while processing the LAMMPS input file. This can be used to -pre-load Python modules, initialize global variables, define functions -or classes, or perform operations using the python programming language. -The Python code will be executed in parallel on all MPI processes. No -arguments can be passed. - -In all other cases, the first argument is the name of a Python function -that will be registered with LAMMPS for future execution. The function -may already be defined (see *exists* keyword) or must be defined using -the *file* or *here* keywords as explained below. - -If the *invoke* keyword is used, no other keywords can be used, and a +If *source* is used, it is followed by either the *here* keyword or a +file name containing Python code. The *here* keyword is followed by a +single *inline* argument which is a string containing one or more python +commands. The string can either be on the same line as the *python* +command, enclosed in quotes, or it can be multiple lines enclosed in +triple quotes. + +In either case, the in-line code or the file contents are passed to the +python interpreter and executed immediately. The code will be loaded +into and run in the "main" module of the Python interpreter. This +allows running arbitrary Python code at any time while processing the +LAMMPS input file. This can be used to pre-load Python modules, +initialize global variables, define functions or classes, or perform +operations using the Python programming language. The Python code will +be executed in parallel on all the MPI processes being used to run +LAMMPS. Note that no arguments can be passed to the executed Python +code. + +If the *mode* setting is the *name* of a Python function, then it will +be registered with LAMMPS for future execution (or can already be +defined, see the *exists* keyword). One or more keywords must follow +the *mode* function name. One of the keywords must be *invoke*, *file*, +*here*, or *exists*, which specifies what Python code to load into the +Python interpreter. Note that only one of those 4 keywords is allowed +since their operations are mutually exclusive. + +---------- + +If the *invoke* keyword is used, no other keywords can be used. A previous *python* command must have registered the Python function -referenced by this command. This invokes the Python function with the -previously defined arguments and the return value is processed as -explained below. You can invoke the function as many times as you wish -in your input script. +referenced by this command, which can then be invoked multiple times in +an input script via the *invoke* keyword. Each invocation passes +current values for arguments to the Python function. A return value of +the Python function will be ignored unless the Python function is linked +to a :doc:`python style variable ` with the *return* keyword. +This return value can be logged to the screen and logfile by adding the +optional *logreturn* argument to the *invoke* keyword. In that case a +message with the name of the python command and the return value is +printed. Note that return values of python functions are otherwise +*only* accessible when the function is invoked indirectly by evaluating +its associated :doc:`python style variable `, as described +below. + +The *file* keyword gives the name of a file containing Python code, +which should end with a ".py" suffix. The code will be immediately +loaded into and run in the "main" module of the Python interpreter. The +Python code will be executed in parallel on all MPI processes. Note +that Python code which contains a function definition does NOT "execute" +the function when it is run; it simply defines the function so that it +can be invoked later. + +The *here* keyword does the same thing, except that the Python code +follows as a single argument to the *here* keyword. This can be done +using triple quotes as delimiters, as in the examples above and below. +This allows Python code to be listed verbatim in your input script, with +proper indentation, blank lines, and comments, as desired. See the +:doc:`Commands parse ` doc page, for an explanation of +how triple quotes can be used as part of input script syntax. + +The *exists* keyword takes no argument. It simply means that Python +code containing the needed Python function has already been loaded into +the LAMMPS Python interpreter, for example by previous *python source* +command or in a file that was loaded previously with the *file* +keyword. This allows use of a single file of Python code which contains +multiple functions, any of which can be used in the same (or different) +input scripts (see below). + +Note that the Python code that is loaded and run by the *file* or *here* +keyword must contain a function with the specified function *name*. To +operate properly when the function is later invoked, the code for the +function must match the *input* and *return* and *format* keywords +specified by the python command. Otherwise Python will generate an +error. + +---------- + +The other keywords which can be used with the *python* command are +*input*, *return*, *format*, and *length*. The *input* keyword defines how many arguments *N* the Python function expects. If it takes no arguments, then the *input* keyword should not @@ -169,35 +247,63 @@ itself using the :doc:`LAMMPS Python module `. This enables the function to call back to LAMMPS through its library interface as explained below. This allows the Python function to query or set values internal to LAMMPS which can affect the subsequent -execution of the input script. A LAMMPS variable can also be used as an -argument, specified as v_name, where "name" is the name of the variable. -Any style of LAMMPS variable returning a scalar or a string can be used, -as defined by the :doc:`variable ` command. The *format* -keyword must be used to set the type of data that is passed to Python. -Each time the Python function is invoked, the LAMMPS variable is -evaluated and its value is passed to the Python function. +execution of the input script. + +A LAMMPS variable can also be used as an *input* argument, specified as +v_name, where "name" is the name of the variable defined in the input +script. Any style of LAMMPS variable returning a scalar or a string can +be used, as defined by the :doc:`variable ` command. The +style of variable must be consistent with the *format* keyword +specification for the type of data that is passed to Python. Each time +the Python function is invoked, the LAMMPS variable is evaluated and its +value is passed as an argument to the Python function. Note that a +python-style variable can be used as an argument, which means that the a +Python function can use arguments which invoke other Python functions. + +A LAMMPS internal-style variable can also be used as an *input* +argument, specified as iv_name, where "name" is the name of the +internal-style variable. The internal-style variable does not have to +be defined in the input script (though it can be); if it is not defined, +this command creates an :doc:`internal-style variable ` with +the specified name. + +An internal-style variable must be used when an equal-style, +vector-style, or atom-style variable triggers the invocation of the +Python function defined by this command, by including a Python function +wrapper with arguments in its formula. Each of the arguments must be +specified as an internal-style variable via the *input* keyword. + +In brief, the syntax for a Python function wrapper in a variable formula +is ``py_varname(arg1,arg2,...argN)``, where "varname" is the name of a +python-style variable associated with a Python function defined by this +command. One or more arguments to the function wrapper can themselves +be sub-formulas which the variable command will evaluate and pass as +arguments to the Python function. This is done by assigning the numeric +result for each argument to an internal-style variable; thus the *input* +keyword must specify the arguments as internal-style variables and their +format (see below) as "f" for floating point. This is because LAMMPS +variable formulas are calculated with floating point arithmetic (any +integer values are converted to floating point). Note that the Python +function can also have additional inputs, also specified by the *input* +keyword, which are NOT arguments in the Python function wrapper. See +the example below for the ``mixedargs`` Python function. + +See the :doc:`variable ` command doc page for full details on +formula syntax including for Python function wrappers. Examples using +Python function wrappers are shown below. Note that as explained above +with python-style variables, Python function wrappers can be nested; a +sub-formula for an argument can contain its own Python function wrapper +which invokes another Python function. The *return* keyword is only needed if the Python function returns a -value. The specified *varReturn* must be of the form v_name, where -"name" is the name of a python-style LAMMPS variable, defined by the +value. The specified *varReturn* is of the form v_name, where "name" is +the name of a python-style LAMMPS variable, defined by the :doc:`variable ` command. The Python function can return a -numeric or string value, as specified by the *format* keyword. - -As explained on the :doc:`variable ` doc page, the definition -of a python-style variable associates a Python function name with the -variable. This must match the *Python function name* first argument of -the *python* command. For example these two commands would be -consistent: - -.. code-block:: LAMMPS - - variable foo python myMultiply - python myMultiply return v_foo format f file funcs.py - -The two commands can appear in either order in the input script so -long as both are specified before the Python function is invoked for -the first time. Afterwards, the variable 'foo' is associated with -the Python function 'myMultiply'. +numeric or string value, as specified by the *format* keyword. This +return value is *only* accessible when its associated python-style +variable is evaluated. When the *invoke* keyword is used, the return +value of the python function is ignored unless the optional *logreturn* +argument is specified. The *format* keyword must be used if the *input* or *return* keywords are used. It defines an *fstring* with M characters, where M = sum of @@ -214,47 +320,16 @@ but only if the output of the Python function is flagged as a numeric value ("i" or "f") via the *format* keyword. If the *return* keyword is used and the *format* keyword specifies the -output as a string, then the default maximum length of that string is -63 characters (64-1 for the string terminator). If you want to return -a longer string, the *length* keyword can be specified with its *Nlen* -value set to a larger number (the code allocates space for Nlen+1 to -include the string terminator). If the Python function generates a +output as a string, then the default maximum length of that string is 63 +characters (64-1 for the string terminator). If you want to return a +longer string, the *length* keyword can be specified with its *Nlen* +value set to a larger number. LAMMPS will then allocate Nlen+1 space to +include the string terminator. If the Python function generates a string longer than the default 63 or the specified *Nlen*, it will be truncated. ---------- -Either the *file*, *here*, or *exists* keyword must be used, but only -one of them. These keywords specify what Python code to load into the -Python interpreter. The *file* keyword gives the name of a file -containing Python code, which should end with a ".py" suffix. The code -will be immediately loaded into and run in the "main" module of the -Python interpreter. The Python code will be executed in parallel on all -MPI processes. Note that Python code which contains a function -definition does not "execute" the function when it is run; it simply -defines the function so that it can be invoked later. - -The *here* keyword does the same thing, except that the Python code -follows as a single argument to the *here* keyword. This can be done -using triple quotes as delimiters, as in the examples above. This -allows Python code to be listed verbatim in your input script, with -proper indentation, blank lines, and comments, as desired. See the -:doc:`Commands parse ` doc page, for an explanation of -how triple quotes can be used as part of input script syntax. - -The *exists* keyword takes no argument. It means that Python code -containing the required Python function with the given name has already -been executed, for example by a *python source* command or in the same -file that was used previously with the *file* keyword. - -Note that the Python code that is loaded and run must contain a function -with the specified function name. To operate properly when later -invoked, the function code must match the *input* and *return* and -*format* keywords specified by the python command. Otherwise Python -will generate an error. - ----------- - This section describes how Python code can be written to work with LAMMPS. @@ -275,16 +350,16 @@ keyword once to load several functions, and the *exists* keyword thereafter in subsequent python commands to register the other functions that were previously loaded with LAMMPS. -A Python function you define (or more generally, the code you load) -can import other Python modules or classes, it can make calls to other +A Python function you define (or more generally, the code you load) can +import other Python modules or classes, it can make calls to other system functions or functions you define, and it can access or modify global variables (in the "main" module) which will persist between successive function calls. The latter can be useful, for example, to prevent a function from being invoke multiple times per timestep by different commands in a LAMMPS input script that access the returned python-style variable associated with the function. For example, -consider this function loaded with two global variables defined -outside the function: +consider this function loaded with two global variables defined outside +the function: .. code-block:: python @@ -308,32 +383,33 @@ previous value is simply returned, without re-computing it. The "global" statement inside the Python function allows it to overwrite the global variables from within the local context of the function. -Note that if you load Python code multiple times (via multiple python -commands), you can overwrite previously loaded variables and functions -if you are not careful. E.g. if the code above were loaded twice, the -global variables would be re-initialized, which might not be what you -want. Likewise, if a function with the same name exists in two chunks -of Python code you load, the function loaded second will override the -function loaded first. +Also note that if you load Python code multiple times (via multiple +python commands), you can overwrite previously loaded variables and +functions if you are not careful. E.g. if the code above were loaded +twice, the global variables would be re-initialized, which might not be +what you want. Likewise, if a function with the same name exists in two +chunks of Python code you load, the function loaded second will override +the function loaded first. It's important to realize that if you are running LAMMPS in parallel, -each MPI task will load the Python interpreter and execute a local -copy of the Python function(s) you define. There is no connection -between the Python interpreters running on different processors. -This implies three important things. +each MPI task will load the Python interpreter and execute a local copy +of the Python function(s) you define. There is no connection between +the Python interpreters running on different processors. This implies +three important things. First, if you put a print or other statement creating output to the screen in your Python function, you will see P copies of the output, when running on P processors. If the prints occur at (nearly) the same -time, the P copies of the output may be mixed together. When loading -the LAMMPS Python module into the embedded Python interpreter, it is -possible to pass the pointer to the current LAMMPS class instance and -via the Python interface to the LAMMPS library interface, it is possible -to determine the MPI rank of the current process and thus adapt the -Python code so that output will only appear on MPI rank 0. The -following LAMMPS input demonstrates how this could be done. The text -'Hello, LAMMPS!' should be printed only once, even when running LAMMPS -in parallel. +time, the P copies of the output may be mixed together. + +It is possible to avoid this issue, by passing the pointer to the +current LAMMPS class instance to the Python function via the {input} +SELF argument described above. The Python function can then use the +Python interface to the LAMMPS library interface, and determine the MPI +rank of the current process. The Python code can then ensure output +will only appear on MPI rank 0. The following LAMMPS input demonstrates +how this could be done. The text 'Hello, LAMPS!' should be printed only +once, even when running LAMMPS in parallel. .. code-block:: LAMMPS @@ -348,27 +424,26 @@ in parallel. python python_hello invoke -If your Python code loads Python modules that are not pre-loaded by the -Python library, then it will load the module from disk. This may be a -bottleneck if 1000s of processors try to load a module at the same time. -On some large supercomputers, loading of modules from disk by Python may -be disabled. In this case you would need to pre-build a Python library -that has the required modules pre-loaded and link LAMMPS with that -library. - -Third, if your Python code calls back to LAMMPS (discussed in the -next section) and causes LAMMPS to perform an MPI operation requires -global communication (e.g. via MPI_Allreduce), such as computing the -global temperature of the system, then you must ensure all your Python +Second, if your Python code loads Python modules that are not pre-loaded +by the Python library, then it will load the module from disk. This may +be a bottleneck if 1000s of processors try to load a module at the same +time. On some large supercomputers, loading of modules from disk by +Python may be disabled. In this case you would need to pre-build a +Python library that has the required modules pre-loaded and link LAMMPS +with that library. + +Third, if your Python code calls back to LAMMPS (discussed in the next +section) and causes LAMMPS to perform an MPI operation requires global +communication (e.g. via MPI_Allreduce), such as computing the global +temperature of the system, then you must ensure all your Python functions (running independently on different processors) call back to LAMMPS. Otherwise the code may hang. ---------- -Your Python function can "call back" to LAMMPS through its -library interface, if you use the SELF input to pass Python -a pointer to LAMMPS. The mechanism for doing this in your -Python function is as follows: +As mentioned above, a Python function can "call back" to LAMMPS through +its library interface, if the SELF input is used to pass Python a +pointer to LAMMPS. The mechanism for doing this is as follows: .. code-block:: python @@ -393,15 +468,15 @@ appeared in your input script. In this case, LAMMPS should output Hello from inside Python to the screen and log file. Note that since the LAMMPS print command -itself takes a string in quotes as its argument, the Python string -must be delimited with a different style of quotes. +itself takes a string in quotes as its argument, the Python string must +be delimited with a different style of quotes. -The :doc:`Python_head` page describes the syntax -for how Python wraps the various functions included in the LAMMPS -library interface. +The :doc:`Python_head` page describes the syntax for how Python wraps +the various functions included in the LAMMPS library interface. -A more interesting example is in the ``examples/python/in.python`` script -which loads and runs the following function from ``examples/python/funcs.py``: +A more interesting example is in the ``examples/python/in.python`` +script which loads and runs the following function from +``examples/python/funcs.py``: .. code-block:: python @@ -416,7 +491,7 @@ which loads and runs the following function from ``examples/python/funcs.py``: lmp.set_variable("cut",cut) # set a variable in LAMMPS lmp.command("pair_style lj/cut ${cut}") # LAMMPS command - #lmp.command("pair_style lj/cut %d" % cut) # LAMMPS command option + #lmp.command("pair_style lj/cut %d" % cut) # alternate form of LAMMPS command lmp.command("pair_coeff * * 1.0 1.0") # ditto lmp.command("run 10") # ditto @@ -432,51 +507,160 @@ with these input script commands: python loop invoke This has the effect of looping over a series of 10 short runs (10 -timesteps each) where the pair style cutoff is increased from a value -of 1.0 in distance units, in increments of 0.1. The looping stops -when the per-atom potential energy falls below a threshold of -4.0 in -energy units. More generally, Python can be used to implement a loop -with complex logic, much more so than can be created using the LAMMPS +timesteps each) where the pair style cutoff is increased from a value of +1.0 in distance units, in increments of 0.1. The looping stops when the +per-atom potential energy falls below a threshold of -4.0 in energy +units. More generally, Python can be used to implement a loop with +complex logic, much more so than can be created using the LAMMPS :doc:`jump ` and :doc:`if ` commands. Several LAMMPS library functions are called from the loop function. Get_natoms() returns the number of atoms in the simulation, so that it can be used to normalize the potential energy that is returned by -extract_compute() for the "thermo_pe" compute that is defined by -default for LAMMPS thermodynamic output. Set_variable() sets the -value of a string variable defined in LAMMPS. This library function -is a useful way for a Python function to return multiple values to -LAMMPS, more than the single value that can be passed back via a -return statement. This cutoff value in the "cut" variable is then -substituted (by LAMMPS) in the pair_style command that is executed -next. Alternatively, the "LAMMPS command option" line could be used -in place of the 2 preceding lines, to have Python insert the value -into the LAMMPS command string. +extract_compute() for the "thermo_pe" compute that is defined by default +for LAMMPS thermodynamic output. Set_variable() sets the value of a +string variable defined in LAMMPS. This library function is a useful +way for a Python function to return multiple values to LAMMPS, more than +the single value that can be passed back via a return statement. This +cutoff value in the "cut" variable is then substituted (by LAMMPS) in +the pair_style command that is executed next. Alternatively, the +"alternate form of LAMMPS command" line could be used in place of the 2 +preceding lines, to have Python insert the value into the LAMMPS command +string. .. note:: When using the callback mechanism just described, recognize that - there are some operations you should not attempt because LAMMPS cannot - execute them correctly. If the Python function is invoked between - runs in the LAMMPS input script, then it should be OK to invoke any - LAMMPS input script command via the library interface command() or - file() functions, so long as the command would work if it were - executed in the LAMMPS input script directly at the same point. - -However, a Python function can also be invoked during a run, whenever -an associated LAMMPS variable it is assigned to is evaluated. If the -variable is an input argument to another LAMMPS command (e.g. :doc:`fix setforce `), then the Python function will be invoked -inside the class for that command, in one of its methods that is -invoked in the middle of a timestep. You cannot execute arbitrary -input script commands from the Python function (again, via the -command() or file() functions) at that point in the run and expect it -to work. Other library functions such as those that invoke computes -or other variables may have hidden side effects as well. In these -cases, LAMMPS has no simple way to check that something illogical is -being attempted. - -The same applies to Python functions called during a simulation run at -each time step using :doc:`fix python/invoke `. + there are some operations you should not attempt because LAMMPS + cannot execute them correctly. If the Python function is invoked + between runs in the LAMMPS input script, then it should be OK to + invoke any LAMMPS input script command via the library interface + command() or file() functions, so long as the command would work if + it were executed in the LAMMPS input script directly at the same + point. + + +---------- + +As noted above, a Python function can be invoked during a run, whenever +an associated python-style variable it is assigned to is evaluated. + +If the variable is an input argument to another LAMMPS command +(e.g. :doc:`fix setforce `), then the Python function will +be invoked inside the class for that command, possibly in one of its +methods that is invoked in the middle of a timestep. You cannot execute +arbitrary input script commands from the Python function (again, via the +command() or file() functions) at that point in the run and expect it to +work. Other library functions such as those that invoke computes or +other variables may have hidden side effects as well. In these cases, +LAMMPS has no simple way to check that something illogical is being +attempted. + +The same constraints apply to Python functions called during a +simulation run at each time step using the :doc:`fix python/invoke +` command. + +---------- + +As noted above, a Python function can also be invoked within the formula +for an equal-style, vector-style, or atom-style variable. This means +the Python function will be invoked whenever that variable is invoked. +In the case of a vector-style variable, the Python function can be +invoked once per element of the global vector. In the case of an +atom-style variable, the Python function can be invoked once per atom. + +Here are three simple examples using equal-, vector-, and atom-style +variables to trigger execution of a Python function: + +.. code-block:: LAMMPS + + variable foo python truncate + python truncate return v_foo input 1 iv_arg format fi here """ + def truncate(x): + return int(x) + """ + variable ptrunc equal py_foo(press) + print "TRUNCATED pressure = ${ptrunc}" + +The Python ``truncate`` function simply converts a floating-point value +to an integer value. When the LAMMPS print command evaluates the +equal-style ``ptrunc`` variable, the current thermodynamic pressure is +passed to the Python function. The truncated value is output to the +screen and logfile by the print command. Note that the *input* keyword +for the *python* command, specifies an internal-style variable named +"arg" as iv_arg which is required to invoke the Python function from a +Python function wrapper. + +The last 2 lines can be replaced by these to define a vector-style +variable which invokes the same Python ``truncate`` function: + +.. code-block:: LAMMPS + + compute ke all temp + variable ke vector c_ke + variable ketrunc vector py_foo(v_ke) + thermo_style custom step temp epair v_ketrunc[*6] + +The vector-style variable ``ketrunc`` invokes the Python ``truncate`` +function on each of the 6 components of the global kinetic energy tensor +calculated by the :doc:`compute ke ` command. The 6 +truncated values will be printed with thermo output to the screen and +log file. + +Or the last 2 lines of the equal-style variable example can be replaced +by these to define atom-style variables which invoke the same Python +``truncate`` function: + +.. code-block:: LAMMPS + + variable xtrunc atom py_foo(x) + variable ytrunc atom py_foo(y) + variable ztrunc atom py_foo(z) + dump 1 all custom 100 tmp.dump id x y z v_xtrunc v_ytrunc v_ztrunc + +When the dump command invokes the 3 atom-style variables, their +arguments x,y,z to the Python function wrapper are the current per-atom +coordinates of each atom. The Python ``truncate`` function is thus +invoked 3 times for each atom, and the truncated coordinate values for +each atom are written to the dump file. + +Note that when using a Python function wrapper in a variable, arguments +can be passed to the Python function either from the variable formula or +by *input* keyword to the :doc:`python command `. For example, +consider these (made up) commands: + +.. code-block:: LAMMPS + + variable foo python mixedargs + python mixedargs return v_foo input 6 7.5 v_myValue iv_arg1 iv_argy iv_argz v_flag & + format fffffsf here """ + def mixedargs(a,b,x,y,z,flag): + ... + return result + """ + variable flag string optionABC + variable myValue equal "2.0*temp*c_pe" + compute pe all pe + compute peatom all pe/atom + variable field atom py_foo(x+3.0,sqrt(y),(z-zlo)*c_peatom) + +They define a Python ``mixedargs`` function with 6 arguments. Three of +them are internal-style variables, which the variable formula calculates +as numeric values for each atom and passes to the function. In this +example, these arguments are themselves small formulas containing the +x,y,z coordinates of each atom as well as a per-atom compute (c_peratom) +and thermodynamic keyword (zlo). + +The other three arguments ``(7.5,v_myValue,v_flag)`` are defined by the +*python* command. The first and last are constant values ("7.5" and the +``optionABC`` string). The second argument (``myValue``) is the result +of an equal-style variable formula which accesses the system temperature +and potential energy. + +The "result" returned by each invocation of the Python ``mixedargs`` +function becomes the per-atom value in the atom-style "field" variable, +which could be output to a dump file or used elsewhere in the input +script. ---------- @@ -485,12 +669,11 @@ interactively or by using Python to launch a Python script stored in a file, and your code has an error, you will typically see informative error messages. That is not the case when you run Python code from LAMMPS using an embedded Python interpreter. The code will typically -fail silently. LAMMPS will catch some errors but cannot tell you -where in the Python code the problem occurred. For example, if the -Python code cannot be loaded and run because it has syntax or other -logic errors, you may get an error from Python pointing to the -offending line, or you may get one of these generic errors from -LAMMPS: +fail silently. LAMMPS will catch some errors but cannot tell you where +in the Python code the problem occurred. For example, if the Python +code cannot be loaded and run because it has syntax or other logic +errors, you may get an error from Python pointing to the offending line, +or you may get one of these generic errors from LAMMPS: .. parsed-literal:: @@ -504,16 +687,16 @@ you will typically get this generic error from LAMMPS: Python function evaluation failed -Here are three suggestions for debugging your Python code while -running it under LAMMPS. +Here are three suggestions for debugging your Python code while running +it under LAMMPS. First, don't run it under LAMMPS, at least to start with! Debug it using plain Python. Load and invoke your function, pass it arguments, check return values, etc. -Second, add Python print statements to the function to check how far -it gets and intermediate values it calculates. See the discussion -above about printing from Python when running in parallel. +Second, add Python print statements to the function to check how far it +gets and intermediate values it calculates. See the discussion above +about printing from Python when running in parallel. Third, use Python exception handling. For example, say this statement in your Python function is failing, because you have not initialized the @@ -523,8 +706,7 @@ variable foo: foo += 1 -If you put one (or more) statements inside a "try" statement, -like this: +If you put one (or more) statements inside a "try" statement, like this: .. code-block:: python @@ -563,13 +745,15 @@ If you use Python code which calls back to LAMMPS, via the SELF input argument explained above, there is an extra step required when building LAMMPS. LAMMPS must also be built as a shared library and your Python function must be able to load the :doc:`"lammps" Python module -` that wraps the LAMMPS library interface. These are the -same steps required to use Python by itself to wrap LAMMPS. Details on -these steps are explained on the :doc:`Python ` doc page. -Note that it is important that the stand-alone LAMMPS executable and the -LAMMPS shared library be consistent (built from the same source code -files) in order for this to work. If the two have been built at -different times using different source files, problems may occur. +` that wraps the LAMMPS library interface. + +These are the same steps required to use Python by itself to wrap +LAMMPS. Details on these steps are explained on the :doc:`Python +` doc page. Note that it is important that the stand-alone +LAMMPS executable and the LAMMPS shared library be consistent (built +from the same source code files) in order for this to work. If the two +have been built at different times using different source files, +problems may occur. Another limitation of calling back to Python from the LAMMPS module using the *python* command in a LAMMPS input is that both, the Python @@ -583,7 +767,8 @@ global variables will become invisible. Related commands """""""""""""""" -:doc:`shell `, :doc:`variable `, :doc:`fix python/invoke ` +:doc:`shell `, :doc:`variable `, +:doc:`fix python/invoke ` Default """"""" diff --git a/doc/src/read_dump.rst b/doc/src/read_dump.rst index 7f0e5bee42f..b2963a19b9b 100644 --- a/doc/src/read_dump.rst +++ b/doc/src/read_dump.rst @@ -16,12 +16,13 @@ Syntax .. parsed-literal:: - field = *x* or *y* or *z* or *vx* or *vy* or *vz* or *q* or *ix* or *iy* or *iz* or *fx* or *fy* or *fz* + field = *x* or *y* or *z* or *vx* or *vy* or *vz* or *q* or *ix* or *iy* or *iz* or *fx* or *fy* or *fz* or *apip_lambda* *x*,\ *y*,\ *z* = atom coordinates *vx*,\ *vy*,\ *vz* = velocity components *q* = charge *ix*,\ *iy*,\ *iz* = image flags in each dimension *fx*,\ *fy*,\ *fz* = force components + *apip_lambda* = switching parameter of an :doc:`adaptive-precision interatomic potential ` * zero or more keyword/value pairs may be appended * keyword = *nfile* or *box* or *timestep* or *replace* or *purge* or *trim* or *add* or *label* or *scaled* or *wrapped* or *format* diff --git a/doc/src/region.rst b/doc/src/region.rst index 94feee6ad4a..dbe14360ff8 100644 --- a/doc/src/region.rst +++ b/doc/src/region.rst @@ -40,12 +40,13 @@ Syntax *plane* args = px py pz nx ny nz px,py,pz = point on the plane (distance units) nx,ny,nz = direction normal to plane (distance units) - px,py,pz can be a variable (see below) + px,py,pz,nx,ny,nz can be a variable (see below) *prism* args = xlo xhi ylo yhi zlo zhi xy xz yz xlo,xhi,ylo,yhi,zlo,zhi = bounds of untilted prism (distance units) xy = distance to tilt y in x direction (distance units) xz = distance to tilt z in x direction (distance units) yz = distance to tilt z in y direction (distance units) + xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz can be a variable (see below) *sphere* args = x y z radius x,y,z = center of sphere (distance units) radius = radius of sphere (distance units) @@ -210,9 +211,11 @@ equal-style :doc:`variable `. Likewise, for style *sphere* and *ellipsoid* the x-, y-, and z- coordinates of the center of the sphere/ellipsoid can be specified as an equal-style variable. And for style *cylinder* the two center positions c1 and c2 for the location of -the cylinder axes can be specified as a equal-style variable. For style -*cone* all properties can be defined via equal-style variables. For -style *plane* the point can be defined via equal-style variables. +the cylinder axes can be specified as a equal-style variable. For styles +*block*, *cone*, *prism*, and *plane* all properties can be defined via +equal-style variables. For style *plane*, the components of the direction +vector normal to plane should be either all constants or all defined by +equal-style variables. If the value is a variable, it should be specified as v_name, where name is the variable name. In this case, the variable will be @@ -225,6 +228,21 @@ keywords for the simulation box parameters and timestep and elapsed time. Thus it is easy to specify a time-dependent radius or have a time dependent position of the sphere or cylinder region. +.. note:: + + Whenever a region property, such as a coordinate or an upper/lower + bound, is defined via an equal-style variable, the variable should + not cause any of the region boundaries to move + too far within a single timestep. Otherwise, bad dynamics will occur. + "Too far" means a small fraction of the approximate distance of + closest approach between two particles, which for the case of Lennard-Jones + particles is the distance of the energy minimum while for granular + particles it is their diameter. An example is a rapidly varying direction + vector in region plane since a small change in the normal to plane will + shift the region surface far away from the region point by a large displacement. + Similarly, bad dynamics can also occur for fast changing variables employed + in the move/rotate options. + See the :doc:`Howto tricilinc ` page for a geometric description of triclinic boxes, as defined by LAMMPS, and how to transform these parameters to and from other commonly used diff --git a/doc/src/region2vmd.rst b/doc/src/region2vmd.rst new file mode 100644 index 00000000000..792155d9eb4 --- /dev/null +++ b/doc/src/region2vmd.rst @@ -0,0 +1,179 @@ +.. index:: region2vmd + +region2vmd command +================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + region2vmd file keyword arg ... + +* filename = name of file to write VMD script commands to +* zero or more keyword/arg pairs may be appended +* keyword = *region* or *color* or *material* or *command* + + .. parsed-literal:: + + *region* region-ID = name of region to translate to VMD graphics + *color* color-name = set color for following visualized objects + *material* material-name = set material for following visualized objects + *command* string = string with custom VMD script command (in quotes) + +Examples +"""""""" + +.. code-block:: LAMMPS + + region2vmd regions.vmd material Opaque color red region c1 color green region c2 + region2vmd vizbox.vmd command "mol new system.lammpstrj waitfor all" region box + region2vmd regdefs.vmd region upper region lower region hole + +Description +""""""""""" + +.. versionadded:: 2Apr2025 + +Write a `VMD `_ Tcl script file with +commands that aim to create a visualization of :doc:`regions `. +There may be multiple region visualizations stored in a single file. + +The visualization is implemented by creating a new (and empty) "VMD +molecule" and then assigning a sequence of VMD graphics primitives to +represent the region in VMD. Each region will be stored in a separate +"VMD molecule" with the name "LAMMPS region ". + +The *region2vmd* command is following by the filename for the resulting +VMD script and an arbitrary number of keyword argument pairs to either +write out a new *region* visualization, change the *color* or *material* +setting, or to insert arbitrary VMD script *command*\ s. The keywords +and arguments are processed in sequence. + +The *region* keyword must be followed by a previously defined LAMMPS +:doc:`region `. Only a limited set region styles and region +settings are currently supported. See **Restrictions** below. +Unsupported region styles or regions with unsupported settings will be +skipped and a corresponding message is printed. + +The *color* keyword must be followed by a color name that is defined in +VMD. This color will be used by all following region visualizations. +The default setting is 'silver'. VMD has the following colors +pre-defined: + +.. table_from_list:: + :columns: 11 + + * blue + * red + * gray + * orange + * yellow + * tan + * silver + * green + * white + * pink + * cyan + * purple + * lime + * mauve + * ochre + * iceblue + * black + * yellow2 + * yellow3 + * green2 + * green3 + * cyan2 + * cyan3 + * blue2 + * blue3 + * violet + * violet2 + * magenta + * magenta2 + * red2 + * red3 + * orange2 + * orange3 + +The *material* keyword must be followed by a material name that is defined in +VMD. This material will be used by all following visualizations. The +default setting is 'Transparent'. VMD has the following materials +pre-defined: + +.. table_from_list:: + :columns: 8 + + * Opaque + * Transparent + * BrushedMetal + * Diffuse + * Ghost + * Glass1 + * Glass2 + * Glass3 + * Glossy + * HardPlastic + * MetallicPastel + * Steel + * Translucent + * Edgy + * EdgyShiny + * EdgyGlass + * Goodsell + * AOShiny + * AOChalky + * AOEdgy + * BlownGlass + * GlassBubble + * RTChrome + +The *command* keyword must be followed by a VMD script command as a +single string in quotes. This VMD command will be directly inserted +into the created VMD script. + +The created file can be loaded into VMD either from the command line +with the '-e' flag, or from the command prompt with 'play
diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index e4b461397d2..6039b3610e5 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -50,6 +50,7 @@ extensions = [ 'sphinx.ext.mathjax', 'sphinx.ext.imgmath', 'sphinx.ext.autodoc', + 'sphinx_toolbox.collapse', 'lammps_theme', 'sphinxcontrib.jquery', 'sphinxfortran.fortran_domain', @@ -208,13 +209,11 @@ html_favicon = '_static/lammps.ico' # Add any paths that contain custom static files (such as style sheets) here, # relative to this directory. They are copied after the builtin static files, # so a file named "default.css" will overwrite the builtin "default.css". -html_static_path = ['_static'] +html_static_path = ['_static',] # These paths are either relative to html_static_path # or fully qualified paths (eg. https://...) -html_css_files = [ - 'css/lammps.css', -] +html_css_files = ['css/lammps.css',] # Add any extra paths that contain custom files (such as robots.txt or # .htaccess) here, relative to this directory. These files are copied @@ -372,6 +371,17 @@ latex_elements = { {% \hypersetup{pageanchor=false}% avoid duplicate destination warnings \begin{titlepage}% + \sffamily\Large + The LAMMPS developers are thinking about dropping the PDF format version of + the LAMMPS manual. This would allow us to focus on the HTML version, use + HTML-only features, and skip checking if the documentation source files, + especially the embedded mathematical expressions, are compatible with \LaTeX{} output. + + Please let us know how you feel about this change by sending an email to + \texttt{developers@lammps.org} stating whether you agree or disagree with + removing support for the PDF format version of the manual and optionally + provide arguments for your preference. + \clearpage \sffamily\bfseries \begingroup % for PDF information dictionary \def\endgraf{ }\def\and{\& }% diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 5e8ab356e6b..44c2fafcc63 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -8,6 +8,7 @@ abi abo Abramyan absTol +Acad Acc Accelerys Accelrys @@ -81,6 +82,7 @@ Alessandro Alexey ali aliceblue +aliphatic Allera Allinger allocatable @@ -99,8 +101,10 @@ AMD amino Amirjalayer Amit +amsmath amu Amzallag +Anandakrishnan analytical Anders Andric @@ -108,6 +112,8 @@ Andrienko Andzelm Ang anglegrad +anglelist +angleoffset angletangrad angmom angmomx @@ -127,7 +133,10 @@ Antisymmetrized antisymmetry anton Antonelli +anysize api +apip +APIP apolar Apoorva Appl @@ -223,6 +232,7 @@ Bagi Bagnold Baig Bajaj +bak Bal balancer Balankura @@ -335,6 +345,7 @@ bodyflag bodyforce bodystyle Bogaerts +Bogoliubov Bogusz Bohrs boltz @@ -342,6 +353,7 @@ Bomont BondAngle BondBond bondchk +bondlist bondmax bondscreened bondscreenedspin @@ -354,6 +366,8 @@ boostostat boostostatting Boresch borophene +bosonic +bosons Botero Botu Bouguet @@ -382,11 +396,13 @@ Bretonnet Briels Brien Brilliantov +Brizi Broadwell Broglie brownian brownw Broyden +Bruenger Bruskin Brusselle Bryantsev @@ -424,10 +440,12 @@ Camiloni Campana Cangi Cao +Cappelletti Capolungo Caro cartesian Cas +Casavecchia CasP Caswell Cates @@ -612,9 +630,11 @@ Courant covalent covalently covariance +cp cpp cpu cradius +Cramer createatoms createAtoms CreateIDs @@ -636,6 +656,7 @@ CSiC csld cslib CSlib +csp cstdio cstdlib cstring @@ -655,6 +676,7 @@ cuFFT CuH Cui Cummins +cumulants Cundall cundall Curk @@ -717,6 +739,7 @@ dashpot dat datafile datatype +dataset datums Davidchack Daw @@ -728,6 +751,7 @@ dE De deallocate deallocated +deallocation debye Debye Decius @@ -806,6 +830,7 @@ diffusively diffusivities diffusivity dihedral +dihedrallist dihedrals Dihedrals dihydride @@ -848,6 +873,7 @@ DNi Dobnikar Dobson docenv +docstrings Dodds dodgerblue dof @@ -904,6 +930,7 @@ dUs Duval dV dvector +dvipng dVx dW dx @@ -1074,6 +1101,7 @@ estretch esu esub esw +esynch et etag etap @@ -1137,6 +1165,7 @@ fdotr fdt fe Fehlberg +Feldman Fellinger femtosecond femtoseconds @@ -1146,10 +1175,13 @@ Fennell fep FEP fermi +fermion +fermions Fermionic Ferrand fexternal Fexternal +ffast ffield ffl fflush @@ -1178,6 +1210,7 @@ filesystem filesystems Fily Fincham +Finkelstein Fint fingerprintconstants fingerprintsperelement @@ -1186,6 +1219,7 @@ Finnis Fiorin fitpod fivebody +fixcom fixID fj Fji @@ -1206,6 +1240,7 @@ fmag fmass fmatch fmm +fmmode fmt fmtlib fmx @@ -1214,12 +1249,14 @@ fmz fN Fn fname +fncychap fno Fnudge foces Fock Fogarty Foiles +fontawesome fopenmp forceclear forestgreen @@ -1236,6 +1273,7 @@ fp fphi fPIC fplo +fprintf Fqq Fraige framerate @@ -1299,7 +1337,6 @@ Geocomputing georg Georg Geotechnica -Gergs germain Germann Germano @@ -1313,10 +1350,12 @@ geturl gewald Gezelter gfile +gflag Gflop gfortran ghostneigh ghostwhite +Ghahremanpour Giacomo GiB gif @@ -1325,6 +1364,8 @@ Gillan Gingold Gissinger github +Giusti +GJ gjf gjwagne gl @@ -1346,11 +1387,13 @@ gmres gname gneb GNEB +Godehard Goerigk Goga Goldfarb Gompper Gonzalez-Melchor +Goodsell googlemail googletest Gordan @@ -1404,6 +1447,7 @@ Gunsteren Gunzenmuller Guo gw +gyre gyromagnetic gz gzip @@ -1474,6 +1518,7 @@ hgrid hhmrr Hibbs Higdon +Higer hiID Hijazi Hilger @@ -1529,10 +1574,12 @@ hydrostatically hydroxyl Hynninen Hyoungki +hypcap hyperdynamics hyperparameters hyperplane hyperradius +hyperref hyperspherical hysteretic hz @@ -1542,6 +1589,7 @@ Ibanez ibar ibm icc +iceblue ico icosahedral idealgas @@ -1575,13 +1623,16 @@ Imageint Imagemagick imagename imd +Immel Impey impl +improperlist impropers Impropers imulator includelink incompressible +incompressibility incrementing indenter indenters @@ -1692,6 +1743,7 @@ Iyz iz izcm ized +Izadi Izrailev Izumi Izvekov @@ -1728,6 +1780,7 @@ jik JIK jku jN +Joanes Joannopoulos Jochim Jonsson @@ -1761,6 +1814,7 @@ Kadiri Kai Kalia Kamberaj +Kamrin Kantorovich Kapfer Kapil @@ -1771,6 +1825,7 @@ Karniadakis Karplus Karttunen kate +katom Katsnelson Katsura Kaufmann @@ -1819,6 +1874,7 @@ Kloss Kloza kmax Kmax +kMC KMP kmu Knizhnik @@ -1883,6 +1939,7 @@ Lachet Lackmann Ladd lagrangian +Lalli lambdai LambdaLanczos Lambrecht @@ -1945,6 +2002,7 @@ lennard Lennard Lenosky Lenz +Leoni Lett Leuven Leven @@ -2059,6 +2117,7 @@ lubricateU lucas lucy Luding +Lueptow Luijten lunit Lunkad @@ -2145,6 +2204,7 @@ Materias mathbf mathjax matlab +Matom Matous matplotlib Matsubara @@ -2442,6 +2502,7 @@ namespaces nan NaN Nandor +nanglelist nangles Nangletype nangletypes @@ -2478,6 +2539,7 @@ nbodies nbody Nbody nbond +nbondlist nbonds nbondtype Nbondtype @@ -2499,6 +2561,7 @@ ncount nd ndactrung ndescriptors +ndihedrallist ndihedrals Ndihedraltype ndihedraltypes @@ -2508,6 +2571,7 @@ Ndof Ndouble ndx neb +needspace neel Neel Neelov @@ -2531,6 +2595,7 @@ Nevery Nevins newfile Newns +newstep newtype nextsort Neyts @@ -2554,6 +2619,7 @@ NiAlH Nicklas Niklasson Nikolskiy +nimproperlist nimpropers Nimpropertype nimpropertypes @@ -2591,6 +2657,7 @@ nn nnodes npits npj +nmpimd nO Nocedal nocite @@ -2647,6 +2714,7 @@ Nprocs npt nr Nr +Nrecent Nrecompute Nrepeat nreset @@ -2719,10 +2787,13 @@ nylo nz Nz nzlo +obabo +ochre ocl octahedral octants Odegard +Og Ohara O'Hearn ohenrich @@ -2733,6 +2804,7 @@ Okazaki O'Keefe OKeefe oldlace +oldtop olecular Oleinik Olfason @@ -2746,6 +2818,7 @@ omegaz Omelyan omp OMP +ondulated oneAPI onebody onelevel @@ -2753,6 +2826,7 @@ oneMKL oneway onlysalt ons +Onufriev OO Oord opencl @@ -2781,6 +2855,7 @@ orthorhombic Ortner os oso +Ottino Otype Ouadfel Ouldridge @@ -2882,6 +2957,7 @@ perp Perram persp Persp +perturbative peru Peskin Pettifor @@ -2909,15 +2985,19 @@ picogram picograms picosecond picoseconds +pict pid piecewise Pieniazek Pieter pIm pimd +pimdb Piola pIp pipelining +Pirani +pirani Pisarev Pishevar Pitera @@ -2928,6 +3008,7 @@ pKa pKb pKs planeforce +plastically Plathe Plimpton plog @@ -3054,6 +3135,7 @@ Pxy pxz py Py +pyargs pydir pylammps PyLammps @@ -3078,9 +3160,11 @@ qE qeff qelectron qeq +qeqr Qamar QeQ QEq +QEqR qfactor qfile qi @@ -3223,6 +3307,7 @@ resquared REsquared restartfile restartinfo +reStructuredText Restrepo rethrowing Revenga @@ -3230,6 +3315,7 @@ rewrap rezwanur rfac rfile +rflag rg Rg Rhaphson @@ -3264,6 +3350,7 @@ RiRj Risi Rix Riy +Rizzi rj Rj Rjinner @@ -3289,6 +3376,7 @@ Rmin RMS rmsd rnage +rnflag rng rNEMD ro @@ -3298,6 +3386,7 @@ Rockett rocksalt Rodrigues Rohart +Roncaratti Ronchetti Ronevich Rosati @@ -3343,6 +3432,7 @@ ry Ryckaert Rycroft Rydbergs +Ryzen rz Rz Sabry @@ -3408,6 +3498,7 @@ sectoring sed Seddon segmental +Seibold Seifert Seleson sellerio @@ -3680,6 +3771,7 @@ Sz Tabbernor tabinner tabstyle +tabulary Tadmor Tafipolsky tagID @@ -3696,6 +3788,7 @@ Tanmoy Tartakovsky taskset taubi +taup Tavenner taylor tb @@ -3730,6 +3823,7 @@ tgnpt tgnvt th Thakkar +Thakur Thaokar thb thei @@ -3758,6 +3852,8 @@ Thiaville Thibaudeau Thijsse Thirumalai +thr +Threadripper threebody thrid ThunderX @@ -3768,6 +3864,7 @@ Tigran Tij Tildesley Timan +timeflag timeI timespan timestamp @@ -3775,6 +3872,7 @@ timestamps timestep timestepping timesteps +titlesec TiN TiO Tirado @@ -3830,6 +3928,7 @@ Tref Tretyakov tri triangleflag +triaxial Tribello triclinic Triclinic @@ -3909,6 +4008,7 @@ uloop ulsph Ultrafast uMech +Umbanhowar umin Umin un @@ -3950,6 +4050,7 @@ untilted Unwin uparrow upenn +upquote upto Urbakh Urbana @@ -3963,6 +4064,7 @@ username usleep usolve usr +utf util utils utsa @@ -3977,6 +4079,7 @@ Vaiwala valent Valeriu valgrind +validator Valone valuev Valuev @@ -3986,6 +4089,7 @@ Vanduyfhuys varargs varavg variational +varname Varshalovich Varshney vashishta @@ -4001,6 +4105,7 @@ vdW vdwl vec Vecchio +Vecchiocattivi vectorial vectorization Vectorization @@ -4017,9 +4122,11 @@ versa Verstraelen ves vf +vfull vflag vflow vfrac +vhalf vhi vibrational Vij @@ -4051,6 +4158,7 @@ volpress volumetric von Voro +voro Vorobyov voronoi Voronoi @@ -4136,6 +4244,7 @@ Workum Worley wormlike wpbe +wrapfig Wriggers writedata Wuppertal @@ -4166,6 +4275,7 @@ Xia Xiaohu Xiaowang Xie +xindy xk xlat xlattice diff --git a/examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.1 b/examples/ASPHERE/flat_membrane/log.3Mar25.flat_membrane.g++.1 similarity index 66% rename from examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.1 rename to examples/ASPHERE/flat_membrane/log.3Mar25.flat_membrane.g++.1 index 750aa5328c2..5c051bb7257 100644 --- a/examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.1 +++ b/examples/ASPHERE/flat_membrane/log.3Mar25.flat_membrane.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (15 Sep 2022) +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-106-g5d02e140d4) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) using 1 OpenMP thread(s) per MPI task # flat membrane demo variable r0 equal 0.97 @@ -46,7 +47,7 @@ set type 1 mass 1.0 Setting atom values ... 1920 settings made for mass -set type 1 shape 1 1 1 +set type 1 shape 1 0.99 0.99 Setting atom values ... 1920 settings made for shape @@ -99,7 +100,7 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update: every = 1 steps, delay = 10 steps, check = yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 3.6 ghost atom cutoff = 3.6 @@ -113,47 +114,47 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 5.024 | 5.024 | 5.024 Mbytes Step Temp Press Pxx Pyy 0 0.23 -0.0073508785 -0.012283389 -0.012234574 - 200 0.20903886 -0.0010605951 -0.0011885957 -0.00198842 - 400 0.21898026 -0.00069250685 -0.0013217981 -0.00073225707 - 600 0.22689361 -0.00057919328 -0.00076880503 -0.0010242283 - 800 0.22983221 -0.00032145682 -0.00051928834 -0.00059337525 - 1000 0.23819392 -0.00027969126 -0.00088082301 -5.2666567e-05 - 1200 0.22053795 -0.00029571329 -0.0004446455 -0.00035529929 - 1400 0.22285021 -0.0002690371 -0.00068896571 -3.6258442e-05 - 1600 0.22687044 2.8599875e-05 -0.00032651798 0.0004056081 - 1800 0.23356905 -2.28742e-05 -0.00027073251 0.00025081131 - 2000 0.22499821 8.8230586e-06 -7.5750159e-05 0.0001988705 - 2200 0.23162995 -9.026855e-05 -0.00025832535 5.4904927e-05 - 2400 0.22920223 0.00016700455 3.5283125e-05 0.00034955857 - 2600 0.2260299 5.3095557e-05 0.00025691786 0.00013353467 - 2800 0.2296401 0.00043234854 0.00058344966 0.00063645193 - 3000 0.22564577 2.6423111e-05 8.9918406e-05 0.00022146229 -Loop time of 6.76659 on 1 procs for 3000 steps with 1920 atoms - -Performance: 383058.431 tau/day, 443.355 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + 200 0.20906916 -0.0010610794 -0.0011895359 -0.00198968 + 400 0.21907691 -0.00068750897 -0.0013175111 -0.00072355516 + 600 0.22648739 -0.00057306694 -0.000831971 -0.00096776143 + 800 0.2368957 -0.00028517767 -0.00050638195 -0.00052670236 + 1000 0.22735705 -0.00032638104 -0.00037959812 -0.00071879257 + 1200 0.22910882 -0.00019457758 -0.00024451315 -0.00027807764 + 1400 0.22754022 -0.00033048317 -0.00010053263 -0.00075173132 + 1600 0.22503496 -7.593954e-05 5.2989168e-05 -0.00022521685 + 1800 0.22673577 -0.00017917699 1.0176667e-05 -0.00047893102 + 2000 0.22480858 9.318318e-05 0.00031024343 1.2738253e-05 + 2200 0.22387294 -6.9083174e-05 -4.6170865e-05 4.6682009e-05 + 2400 0.22686231 0.00022776785 0.00028204391 0.00030116273 + 2600 0.23055637 8.2778175e-05 0.00027137529 4.2254076e-05 + 2800 0.23126717 0.00044863024 0.00071654709 0.00057652233 + 3000 0.22234736 0.00031577792 0.00051797227 0.00039087282 +Loop time of 7.17991 on 1 procs for 3000 steps with 1920 atoms + +Performance: 361007.348 tau/day, 417.833 timesteps/s, 802.239 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.7968 | 5.7968 | 5.7968 | 0.0 | 85.67 -Neigh | 0.086077 | 0.086077 | 0.086077 | 0.0 | 1.27 -Comm | 0.034761 | 0.034761 | 0.034761 | 0.0 | 0.51 -Output | 0.00038014 | 0.00038014 | 0.00038014 | 0.0 | 0.01 -Modify | 0.8268 | 0.8268 | 0.8268 | 0.0 | 12.22 -Other | | 0.02181 | | | 0.32 +Pair | 6.2257 | 6.2257 | 6.2257 | 0.0 | 86.71 +Neigh | 0.11392 | 0.11392 | 0.11392 | 0.0 | 1.59 +Comm | 0.036614 | 0.036614 | 0.036614 | 0.0 | 0.51 +Output | 0.00052672 | 0.00052672 | 0.00052672 | 0.0 | 0.01 +Modify | 0.78577 | 0.78577 | 0.78577 | 0.0 | 10.94 +Other | | 0.01743 | | | 0.24 Nlocal: 1920 ave 1920 max 1920 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 772 ave 772 max 772 min +Nghost: 771 ave 771 max 771 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 46804 ave 46804 max 46804 min +Neighs: 46750 ave 46750 max 46750 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 46804 -Ave neighs/atom = 24.377083 -Neighbor list builds = 99 +Total # of neighbors = 46750 +Ave neighs/atom = 24.348958 +Neighbor list builds = 98 Dangerous builds = 0 -Total wall time: 0:00:06 +Total wall time: 0:00:07 diff --git a/examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.4 b/examples/ASPHERE/flat_membrane/log.3Mar25.flat_membrane.g++.4 similarity index 65% rename from examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.4 rename to examples/ASPHERE/flat_membrane/log.3Mar25.flat_membrane.g++.4 index 7bbe99b58bf..b695da500b7 100644 --- a/examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.4 +++ b/examples/ASPHERE/flat_membrane/log.3Mar25.flat_membrane.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (15 Sep 2022) +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-106-g5d02e140d4) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) using 1 OpenMP thread(s) per MPI task # flat membrane demo variable r0 equal 0.97 @@ -46,7 +47,7 @@ set type 1 mass 1.0 Setting atom values ... 1920 settings made for mass -set type 1 shape 1 1 1 +set type 1 shape 1 0.99 0.99 Setting atom values ... 1920 settings made for shape @@ -99,7 +100,7 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update: every = 1 steps, delay = 10 steps, check = yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 3.6 ghost atom cutoff = 3.6 @@ -113,47 +114,47 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.794 | 5.472 Mbytes Step Temp Press Pxx Pyy 0 0.23 -0.0073508785 -0.012283389 -0.012234574 - 200 0.20647718 -0.0012368074 -0.0021167303 -0.0015343502 - 400 0.21648371 -0.00085695085 -0.0015627331 -0.0011177093 - 600 0.22929515 -0.00050218657 -0.0008332 -0.00062622609 - 800 0.22062664 -0.00049172378 -0.000611884 -0.00075089294 - 1000 0.22422425 -0.00039405068 -0.00037600355 -0.00070786572 - 1200 0.2298767 -0.00025939082 -0.00021616578 -0.00053125505 - 1400 0.2335927 5.8028332e-05 0.00017530192 -3.1675138e-05 - 1600 0.22884878 -0.0001733902 -0.0008056431 0.00014276754 - 1800 0.22813498 0.00019873459 0.00051040124 5.8860949e-05 - 2000 0.2273166 -3.3595127e-05 0.0001705632 -0.00026498213 - 2200 0.2251643 -2.4517311e-05 -4.0618888e-05 1.066658e-05 - 2400 0.22460629 -4.5661259e-05 -0.00019144039 -1.6649099e-05 - 2600 0.23085675 0.00014029405 0.00017983536 0.00017895001 - 2800 0.22364591 4.2999164e-05 -0.00011000466 0.00024363243 - 3000 0.23421357 0.00023505702 0.00020752013 0.00053567111 -Loop time of 4.68577 on 4 procs for 3000 steps with 1920 atoms - -Performance: 553164.568 tau/day, 640.237 timesteps/s -95.6% CPU use with 4 MPI tasks x 1 OpenMP threads + 200 0.21866566 -0.0011213114 -0.0017540296 -0.0017008786 + 400 0.22409469 -0.00055137604 -0.00050366017 -0.0012846672 + 600 0.21623646 -0.0004808564 -0.00063496522 -0.00071617302 + 800 0.22248339 -0.00066333806 -0.00093812145 -0.00099410261 + 1000 0.22367907 -0.0003439459 -0.00076259578 -0.00013354375 + 1200 0.23276206 8.5764334e-06 -0.00036165178 0.00038543803 + 1400 0.23129049 -5.1997966e-06 -0.00040514787 0.00017093646 + 1600 0.22074564 -0.0001604642 -0.00053959031 9.0463391e-05 + 1800 0.2276062 -0.00015655254 -0.00042925633 5.4938379e-05 + 2000 0.22469391 -3.6198836e-05 -1.8538296e-06 -0.00010464749 + 2200 0.22737515 -1.8967356e-05 0.0001341006 -0.00022739894 + 2400 0.22607533 0.00014650382 -2.4871789e-05 0.00058296255 + 2600 0.24044743 0.00045066449 0.00049153595 0.00078042437 + 2800 0.23346628 0.00017994019 -5.0897724e-05 0.00046011801 + 3000 0.22427206 0.00040437022 0.00049580531 0.00046259202 +Loop time of 5.04539 on 4 procs for 3000 steps with 1920 atoms + +Performance: 513736.789 tau/day, 594.603 timesteps/s, 1.142 Matom-step/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.00015072 | 1.6029 | 3.8573 | 131.7 | 34.21 -Neigh | 0.00055747 | 0.025423 | 0.065858 | 17.0 | 0.54 -Comm | 0.0052259 | 0.48173 | 1.624 | 96.5 | 10.28 -Output | 0.0003894 | 0.023428 | 0.047223 | 15.0 | 0.50 -Modify | 0.00037337 | 0.2141 | 0.44595 | 46.3 | 4.57 -Other | | 2.338 | | | 49.90 - -Nlocal: 480 ave 1011 max 0 min +Pair | 4.1163 | 4.2634 | 4.4004 | 6.5 | 84.50 +Neigh | 0.00088605 | 0.032793 | 0.083516 | 19.1 | 0.65 +Comm | 0.006704 | 0.20003 | 0.40672 | 42.5 | 3.96 +Output | 0.00033812 | 0.0012192 | 0.0020905 | 2.3 | 0.02 +Modify | 0.00035967 | 0.20167 | 0.42535 | 45.0 | 4.00 +Other | | 0.3462 | | | 6.86 + +Nlocal: 480 ave 1052 max 0 min Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 860 ave 1771 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 11697.8 ave 30095 max 0 min +Nghost: 854.5 ave 1801 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 11684.2 ave 31145 max 0 min Histogram: 2 0 0 0 0 1 0 0 0 1 -Total # of neighbors = 46791 -Ave neighs/atom = 24.370313 -Neighbor list builds = 99 +Total # of neighbors = 46737 +Ave neighs/atom = 24.342188 +Neighbor list builds = 98 Dangerous builds = 0 -Total wall time: 0:00:04 +Total wall time: 0:00:05 diff --git a/examples/COUPLE/multiple/in.chain b/examples/COUPLE/multiple/in.chain index ed72441aa1b..6aa3b455ad8 100644 --- a/examples/COUPLE/multiple/in.chain +++ b/examples/COUPLE/multiple/in.chain @@ -1,5 +1,5 @@ # FENE beadspring benchmark - +variable t index 1.0 units lj atom_style bond special_bonds fene diff --git a/examples/COUPLE/plugin/CMakeLists.txt b/examples/COUPLE/plugin/CMakeLists.txt index 00f86058fbd..4f7ab418478 100644 --- a/examples/COUPLE/plugin/CMakeLists.txt +++ b/examples/COUPLE/plugin/CMakeLists.txt @@ -27,10 +27,7 @@ if(MSVC) add_compile_definitions(_CRT_SECURE_NO_WARNINGS) endif() -find_package(MPI REQUIRED) -# do not include the (obsolete) MPI C++ bindings which makes -# for leaner object files and avoids namespace conflicts -set(MPI_CXX_SKIP_MPICXX TRUE) +find_package(MPI REQUIRED COMPONENTS C) ########################## diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c index 99e38df32b2..d79a807488c 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.c +++ b/examples/COUPLE/plugin/liblammpsplugin.c @@ -79,6 +79,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(mpi_finalize); ADDSYM(kokkos_finalize); ADDSYM(python_finalize); + ADDSYM(plugin_finalize); ADDSYM(error); ADDSYM(expand); @@ -118,6 +119,9 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(set_internal_variable); ADDSYM(variable_info); ADDSYM(eval); + ADDSYM(clearstep_compute); + ADDSYM(addstep_compute); + ADDSYM(addstep_compute_all); ADDSYM(gather_atoms); ADDSYM(gather_atoms_concat); @@ -137,10 +141,12 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(scatter_subset); ADDSYM(create_atoms); + ADDSYM(create_molecule); ADDSYM(find_pair_neighlist); ADDSYM(find_fix_neighlist); ADDSYM(find_compute_neighlist); + ADDSYM(request_single_neighlist); ADDSYM(neighlist_num_elements); ADDSYM(neighlist_element_neighbors); @@ -201,6 +207,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(has_error); ADDSYM(get_last_error_message); } + ADDSYM(set_show_error); ADDSYM(python_api_version); return lmp; diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h index dd1c9628f5d..dcc9d982d5d 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.h +++ b/examples/COUPLE/plugin/liblammpsplugin.h @@ -24,7 +24,7 @@ * Follow the behavior of regular LAMMPS compilation and assume * -DLAMMPS_SMALLBIG when no define is set. */ -#if !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG) && !defined(LAMMPS_SMALLSMALL) +#if !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG) #define LAMMPS_SMALLBIG #endif @@ -94,14 +94,23 @@ enum _LMP_VAR_CONST { LMP_VAR_STRING = 3 /*!< return value will be a string (catch-all) */ }; +/** Neighbor list settings constants + * + * Must be kept in sync with the equivalent constants in ``python/lammps/constants.py``, + * ``fortran/lammps.f90``, ``tools/swig/lammps.i``, and + * ``examples/COUPLE/plugin/liblammpsplugin.h`` */ + +enum _LMP_NEIGH_CONST { + LMP_NEIGH_HALF = 0, /*!< request (default) half neighbor list */ + LMP_NEIGH_FULL = 1, /*!< request full neighbor list */ +}; + #ifdef __cplusplus extern "C" { #endif #if defined(LAMMPS_BIGBIG) typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **); -#elif defined(LAMMPS_SMALLSMALL) -typedef void (*FixExternalFnPtr)(void *, int, int, int *, double **, double **); #else typedef void (*FixExternalFnPtr)(void *, int64_t, int, int *, double **, double **); #endif @@ -111,6 +120,7 @@ struct _liblammpsplugin { int abiversion; int has_exceptions; void *handle; + #if defined(LAMMPS_LIB_MPI) void *(*open)(int, char **, MPI_Comm, void **); #else @@ -124,6 +134,7 @@ struct _liblammpsplugin { void (*mpi_finalize)(); void (*kokkos_finalize)(); void (*python_finalize)(); + void (*plugin_finalize)(); void (*error)(void *, int, const char *); char *(*expand)(void *, const char *); @@ -164,6 +175,9 @@ struct _liblammpsplugin { int (*set_internal_variable)(void *, const char *, double); int (*variable_info)(void *, int, char *, int); double (*eval)(void *, const char *); + void (*clearstep_compute)(void *); + void (*addstep_compute)(void *, void *); + void (*addstep_compute_all)(void *, void *); void (*gather_atoms)(void *, const char *, int, int, void *); void (*gather_atoms_concat)(void *, const char *, int, int, void *); @@ -186,15 +200,19 @@ struct _liblammpsplugin { * the ifdef ensures they are compatible with rest of LAMMPS * caller must match to how LAMMPS library is built */ -#ifndef LAMMPS_BIGBIG - int (*create_atoms)(void *, int, int *, int *, double *, double *, int *, int); +#if !defined(LAMMPS_BIGBIG) + int (*create_atoms)(void *, int, const int *, const int *, const double *, const double *, + const int *, int); #else - int (*create_atoms)(void *, int, int64_t *, int *, double *, double *, int64_t *, int); + int (*create_atoms)(void *, int, const int64_t *, const int *, const double *, const double *, + const int64_t *, int); #endif + int (*create_molecule)(void *, const char *, const char *); int (*find_pair_neighlist)(void *, const char *, int, int, int); int (*find_fix_neighlist)(void *, const char *, int); int (*find_compute_neighlist)(void *, const char *, int); + int (*request_single_neighlist)(void *, const char *, int, double); int (*neighlist_num_elements)(void *, int); void (*neighlist_element_neighbors)(void *, int, int, int *, int *, int **); @@ -254,6 +272,7 @@ struct _liblammpsplugin { int (*has_error)(void *); int (*get_last_error_message)(void *, char *, int); + int (*set_show_error)(void *, const int); int (*python_api_version)(); }; diff --git a/examples/COUPLE/plugin/simple.c b/examples/COUPLE/plugin/simple.c index 9151f928480..5e7c2e98f5d 100644 --- a/examples/COUPLE/plugin/simple.c +++ b/examples/COUPLE/plugin/simple.c @@ -21,6 +21,7 @@ #include +#include #include #include #include @@ -63,7 +64,7 @@ int main(int narg, char **arg) nprocs_lammps = atoi(arg[1]); if (nprocs_lammps > nprocs) { if (me == 0) - printf("ERROR: LAMMPS cannot use more procs than available\n"); + printf("ERROR: LAMMPS cannot use more procs than available: %d\n", nprocs); MPI_Abort(MPI_COMM_WORLD,1); } @@ -76,7 +77,7 @@ int main(int narg, char **arg) if (me == 0) { fp = fopen(arg[2],"r"); if (fp == NULL) { - printf("ERROR: Could not open LAMMPS input script\n"); + printf("ERROR: Could not open LAMMPS input script %s: %s\n", arg[2], strerror(errno)); MPI_Abort(MPI_COMM_WORLD,1); } } @@ -87,9 +88,10 @@ int main(int narg, char **arg) all LAMMPS procs call lammps_command() on the line */ if (lammps == 1) { + errno = 0; plugin = liblammpsplugin_load(arg[3]); if (plugin == NULL) { - if (me == 0) printf("ERROR: Could not load shared LAMMPS library\n"); + if (me == 0) printf("ERROR: Could not load shared LAMMPS library file %s: %s\n", arg[3], strerror(errno)); MPI_Abort(MPI_COMM_WORLD,1); } /* must match the plugin ABI version */ diff --git a/examples/COUPLE/simple/CMakeLists.txt b/examples/COUPLE/simple/CMakeLists.txt index c09b3721838..8396e5fb720 100644 --- a/examples/COUPLE/simple/CMakeLists.txt +++ b/examples/COUPLE/simple/CMakeLists.txt @@ -25,10 +25,10 @@ if(MSVC) add_compile_definitions(_CRT_SECURE_NO_WARNINGS) endif() -find_package(MPI QUIET) # do not include the (obsolete) MPI C++ bindings which makes # for leaner object files and avoids namespace conflicts set(MPI_CXX_SKIP_MPICXX TRUE) +find_package(MPI QUIET COMPONENTS C CXX) ########################## diff --git a/examples/PACKAGES/apip/Cu-1.yace b/examples/PACKAGES/apip/Cu-1.yace new file mode 100644 index 00000000000..481619951e1 --- /dev/null +++ b/examples/PACKAGES/apip/Cu-1.yace @@ -0,0 +1,34 @@ +NOTE: This is a simple potential for the example. Production usage without testing is not recommended. Provided by Yury Lysogorskiy (ICAMS, RUB, Germany). +elements: [Cu] +E0: [0] +deltaSplineBins: 0.001 +embeddings: + 0: {ndensity: 2, FS_parameters: [1, 1, 1, 0.5], npoti: FinnisSinclairShiftedScaled, rho_core_cutoff: 100000, drho_core_cutoff: 250} +bonds: + [0, 0]: {nradmax: 2, lmax: 2, nradbasemax: 15, radbasename: ChebPow, radparameters: [2], radcoefficients: [[[0.99440439385969503, -0.085048653403583918, -0.23248632054717755, -0.22732701549371864, 0.026354948476648921, 0.21853318667456997, 0.05745747498169812, -0.19717925712228765, -0.11474256770370879, 0.12738668745839368, 0.053777769435472259, -0.11094768379576209, 0.072620812391582482, -0.058715761632824881, 0.030359986427775303], [0.96259704765772924, -0.10129488003029259, -0.10345557604916655, -0.020393848425879282, 0.076671442494272601, 0.10318554794001746, 0.0555341702761026, 0.00083194423680727696, -0.018184436957498409, -0.021866885826555403, -0.020179969116479776, 0.021880011516616484, 0.053112509345249602, -0.083707026393616657, 0.020611714544479017], [1.001530579978529, -0.030080648426358471, -0.13318582671063051, -0.24371635685809706, -0.22760541127468878, -0.041144767051648642, 0.18080289144697201, 0.24543156067198274, 0.11014559411659355, -0.069512010077804498, -0.1172049950938457, -0.027509386703874331, 0.056985864219913585, 0.037536629112081353, -0.044222474537374087]], [[0.25716120576634355, 1.7485527550537943, 0.91889737965719875, 0.50902244208852199, -0.15895537149482841, -0.48109723575282892, -0.17843605933015286, 0.39450608859531944, 0.59293909285591195, 0.18268386912819001, -0.34706543720907351, -0.3210061634328315, 0.21678650779400246, 0.39500148786376449, -0.31820913370341625], [0.0079213202761679105, 1.0212489038630681, 0.011530454475879359, -0.049445152058907642, -0.15268524878755677, -0.2319378608755131, -0.20612580998548105, -0.067027395211212315, 0.08241096034972574, 0.11288597065081186, 0.01355948960244063, -0.074722461388416803, -0.022724332047049267, 0.088871664887057056, 0.031667459613258314], [-0.0069872405356639312, 0.9939655327342134, 0.035044055182587928, 0.099765277857093104, 0.11687607289674087, 0.030241996404391416, -0.12367698594314165, -0.22480900218170197, -0.17727517861619441, -0.015144941558075584, 0.11375495728241894, 0.090680932947050971, -0.041190210394591399, -0.10085768296286811, 0.055789864104988186]]], prehc: 0, lambdahc: 0, rcut: 3.8999999999999999, dcut: 0.01, rcut_in: 0, dcut_in: 0, inner_cutoff_type: density} +functions: + 0: + - 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J. Chem. Phys. 162, 114119 (2025) +Written by atomicrex +Date: 2023-Jun-15 +1 Cu +2000 0.00526402745316 2000 0.00275477238619 5.50679 +29 63.546 0.0 NONE +-0.152055916358 +-0.207644548463 +-0.26181576736 +-0.314603353707 +-0.36604045704 +-0.416159603511 +-0.464992703583 +-0.512571059681 +-0.558925373795 +-0.604085755037 +-0.648081727152 +-0.690942235987 +-0.732695656907 +-0.773369802167 +-0.812991928249 +-0.851588743131 +-0.889186413535 +-0.925810572108 +-0.96148632457 +-0.996238256813 +-1.03009044195 +-1.06306644732 +-1.09518934146 +-1.126481701 +-1.15696561755 +-1.18666270451 +-1.21559410384 +-1.24378049282 +-1.27124209069 +-1.29799866535 +-1.32406953989 +-1.34947359916 +-1.37422929628 +-1.3983546591 +-1.42186729658 +-1.44478440518 +-1.46712277516 +-1.48889879687 +-1.51012846694 +-1.53082739451 +-1.55101080732 +-1.57069355781 +-1.58989012916 +-1.60861464131 +-1.62688085686 +-1.64470218703 +-1.66209169745 +-1.67906211405 +-1.69562582877 +-1.71179490528 +-1.72758108469 +-1.74299579115 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Sutmann; Adaptive-precision potentials for large-scale atomistic simulations. J. Chem. Phys. 14 March 2025; 162 (11): 114119. https://doi.org/10.1063/5.0245877 + +The pair_style pace/apip requires the installation of lib/pace of the ML-PACE package. +The installation of lib/pace is described in src/ML-PACE/README . + +Examples of how to use an adaptive-precision potential are provided in examples/PACKAGES/apip . + +in.vacancy contains a small example that can be used to visualize the transition region and get a visual impression of the selected parameters. +in.surface.balance in a more realistic example, in which a surface is simulated and the benefit of fix apip_atom_weight and fix balance for adaptive-precision interatomic potentials is demonstrated. diff --git a/examples/PACKAGES/apip/data.surface.balance b/examples/PACKAGES/apip/data.surface.balance new file mode 100644 index 00000000000..54b1ca6bdf8 --- /dev/null +++ b/examples/PACKAGES/apip/data.surface.balance @@ -0,0 +1,80418 @@ +LAMMPS data file via write_data, version 4 Feb 2025, timestep = 0, units = metal + 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-0.73538744771547 -0.3994894956610291 diff --git a/examples/PACKAGES/apip/data.validate b/examples/PACKAGES/apip/data.validate new file mode 100644 index 00000000000..926351df58d --- /dev/null +++ b/examples/PACKAGES/apip/data.validate @@ -0,0 +1,80 @@ +LAMMPS data file via write_data, version 2 Apr 2025, timestep = 0, units = metal + +31 atoms +1 atom types + +0 7.23 xlo xhi +0 7.23 ylo yhi +0 7.23 zlo zhi + +Masses + +1 63.546 + +Atoms # apip + +1 1 3.255649577011424 2.1469408310018205 1.596546647595962 0 0 0 +2 1 5.312133977687514 0.2962629940541289 1.7986410677440656 0 0 0 +3 1 0.3570136530341179 1.9589665444185802 1.8227120430766197 0 0 0 +4 1 1.538770434276094 1.8506888783106994 3.5984777679252336 0 0 0 +5 1 5.414379916412933 1.9802551521608864 3.5428423680157133 0 0 0 +6 1 3.3396207511420926 0.34696444514694835 3.3284295847601864 0 0 0 +7 1 0.04692381499727436 3.470558659189874 0.20838500420697273 0 0 0 +8 1 3.5507628116865004 3.419576015011443 0.09808429731968064 0 0 0 +9 1 3.4359438466091845 3.3442299605630015 3.344947182361245 0 0 0 +10 1 3.262172986855113 1.8898900738753799 5.6074716235080135 0 0 0 +11 1 5.616180533384058 0.24272458584617107 5.728614316596936 0 0 0 +12 1 0.3320737270957668 2.133631298552561 5.648234772896504 0 0 0 +13 1 7.193910458696732 0.040079315967661934 7.007063468494249 -1 0 -1 +14 1 1.9428459507398523 2.008894084694746 6.974381464595852 0 0 -1 +15 1 5.17195441765988 1.6398976096007498 7.144624559798802 0 0 -1 +16 1 3.828212487222493 0.27427274843853566 7.084083006467942 0 0 -1 +17 1 0.3576896118392189 3.5593061817506357 3.8539966829342287 0 0 0 +18 1 5.549388330643712 3.3771731288636446 5.733276811271104 0 0 0 +19 1 1.474782367736 3.311754538948766 5.203036111913638 0 0 0 +20 1 3.353885621487343 5.483140337766679 1.559656844576661 0 0 0 +21 1 1.4600851633288363 5.3693400677513985 0.16901869775192754 0 0 0 +22 1 1.865319826459661 3.680823307523189 1.909829542233995 0 0 0 +23 1 6.919428313555163 5.704165921616911 1.5626446154218376 -1 0 0 +24 1 5.286111954406888 3.9741177165543746 1.894962129368895 0 0 0 +25 1 5.661441532175263 5.770831269632481 0.2726487131030991 0 0 0 +26 1 5.749451385769738 5.694440631979816 3.315201684766776 0 0 0 +27 1 2.1656354707333425 5.630356615286487 3.525133119978771 0 0 0 +28 1 3.4802512558478638 5.136357035041954 5.613687950103865 0 0 0 +29 1 6.9476459434582605 5.669871702976 5.748711917622347 -1 0 0 +30 1 0.3145319513743893 6.992506749359428 3.748936483911442 0 -1 0 +31 1 2.0688280140984934 7.144932953378388 5.071647430554334 0 -1 0 + +Velocities + +1 0 0 0 +2 0 0 0 +3 0 0 0 +4 0 0 0 +5 0 0 0 +6 0 0 0 +7 0 0 0 +8 0 0 0 +9 0 0 0 +10 0 0 0 +11 0 0 0 +12 0 0 0 +13 0 0 0 +14 0 0 0 +15 0 0 0 +16 0 0 0 +17 0 0 0 +18 0 0 0 +19 0 0 0 +20 0 0 0 +21 0 0 0 +22 0 0 0 +23 0 0 0 +24 0 0 0 +25 0 0 0 +26 0 0 0 +27 0 0 0 +28 0 0 0 +29 0 0 0 +30 0 0 0 +31 0 0 0 diff --git a/examples/PACKAGES/apip/in.surface.balance b/examples/PACKAGES/apip/in.surface.balance new file mode 100644 index 00000000000..4f81f121d24 --- /dev/null +++ b/examples/PACKAGES/apip/in.surface.balance @@ -0,0 +1,75 @@ +################################################## +# parameters of the adaptive-precision potential # +################################################## +# We couple an EAM potential with an ACE potential. +variable eamfs_file string "Cu_300K_Immel_2023.eam.fs" +variable ace_file1 string "Cu-1.yace" +variable ace_file2 string "../../../potentials/Cu-PBE-core-rep.ace" +# The csp is used as detection mechanism for atoms of interest. +variable csp_lattice string "fcc" +variable csp_cutoff equal 6.0 +# The range [r_sw_lo, r_sw_hi] determines where the switching parameter changes from 0 to 1. +variable r_sw_lo equal 4.0 +variable r_sw_hi equal 12.0 +# Thresholds between which the switching parameter changes from 1 to 0 based on the csp. +variable lambda_input_thr_lo equal 7.5 +variable lambda_input_thr_hi equal 8.0 +# Number of averaged steps. +variable lambda_input_histlen equal 110 +variable lambda_histlen equal 110 +# Minimum required change of the switching parameter +variable min_delta_lambda equal 1/${lambda_histlen} +# number of atoms rescaled by the lambda_thermostat +variable N_rescaling equal 600 + + + +# basic stuff +units metal +dimension 3 +boundary p p s +atom_style apip # own atom style required for APIP +timestep 0.001 + +read_data data.surface.balance + +fix nve all nve +comm_style tiled + + +# Only the upper surface should be treated precisely. +# Thus, we create group, for whose atoms the csp is ignored, as the corresponding +# argument of fix lambda is used. +region bottom block INF INF INF INF INF 0 units box +group group_ignore_csp region bottom + + +# use adaptive-precision eam-ace potential with lambda_thermostat +pair_style hybrid/overlay eam/fs/apip pace/apip lambda/input/csp/apip ${csp_lattice} cutoff ${csp_cutoff} lambda/zone/apip ${r_sw_hi} +pair_coeff * * eam/fs/apip ${eamfs_file} Cu +pair_coeff * * pace/apip ${ace_file2} Cu +pair_coeff * * lambda/input/csp/apip +pair_coeff * * lambda/zone/apip +fix lambda all lambda/apip ${lambda_input_thr_lo} ${lambda_input_thr_hi} time_averaged_zone ${r_sw_lo} ${r_sw_hi} ${lambda_input_histlen} ${lambda_histlen} min_delta_lambda ${min_delta_lambda} group_ignore_lambda_input group_ignore_csp +fix lambda_thermostat all lambda_thermostat/apip N_rescaling ${N_rescaling} +fix weight_atom all atom_weight/apip 10 eam ace lambda/input lambda/zone all + +# store weight in variable +fix property_atom all property/atom d_usedweight +variable myweight atom f_weight_atom +#compute lambda all property/atom apip_lambda +#compute lambda_input all property/atom apip_lambda_input +#dump 1 all custom 10 dump/surface_ap_balance.dump.* id type x y z c_lambda c_lambda_input f_weight_atom proc d_usedweight + + +## apply load balancing +## no load-balancing +#fix balance all balance 10 0.9 report weight time 1.0 weight store usedweight +## load balancing with times per atom per processor +#fix balance all balance 10 0.9 rcb weight time 1.0 weight store usedweight +## load balancing with an approximated load per atom by fix apip_atom_weight +fix balance all balance 10 0.9 rcb weight var myweight weight store usedweight + +thermo_style custom step f_balance spcpu f_weight_atom[*] +thermo 10 +run 100 diff --git a/examples/PACKAGES/apip/in.vacancy.const.lambda b/examples/PACKAGES/apip/in.vacancy.const.lambda new file mode 100644 index 00000000000..ab15b68b239 --- /dev/null +++ b/examples/PACKAGES/apip/in.vacancy.const.lambda @@ -0,0 +1,54 @@ +################################################## +# parameters of the adaptive-precision potential # +################################################## +# We couple an EAM potential with an ACE potential. +variable eamfs_file string "Cu_300K_Immel_2023.eam.fs" +variable ace_file1 string "Cu-1.yace" +variable ace_file2 string "../../../potentials/Cu-PBE-core-rep.ace" + + +## basic stuff +units metal +atom_style apip # own atom style required for APIP +timestep 0.001 + +# copper at room temperature with a vacancy +read_data data.vacancy + + +# set lambda +group vacancy id 145 147 148 149 150 994 997 995 1024 1026 1028 1922 +group transition id 77 79 81 84 88 151 152 153 154 155 158 1089 188 189 192 1033 1039 1964 1022 1021 999 998 996 948 950 952 992 993 139 1025 1027 1029 1034 1035 1038 1088 1920 1921 1923 1924 1925 1930 +group bulk subtract all vacancy transition +set group vacancy apip/lambda precise +set group transition apip/lambda 0.5 +set group bulk apip/lambda fast + + +fix nve all nve + + +# Use adaptive-precision eam-ace potential with constant lambda. +# Calculate atomic weight that could be used for load balancing. +pair_style hybrid/overlay eam/fs/apip pace/apip +pair_coeff * * eam/fs/apip ${eamfs_file} Cu +pair_coeff * * pace/apip ${ace_file2} Cu +fix weight_atom all atom_weight/apip 50 eam ace 0.5 0 all + + +# get statistics about lambda +compute lambda all property/atom apip_lambda +compute lambda_input all property/atom apip_lambda_input +variable flag_simple atom c_lambda==1 +variable flag_switch atom c_lambda<1&&c_lambda>0 +variable flag_complex atom c_lambda==0 +compute lambda_types all reduce sum v_flag_simple v_flag_switch v_flag_complex + + +thermo_style custom step etotal c_lambda_types[*] +thermo 1 + +run 100 + +# dump atoms +#write_dump all custom dump.vacancy.* id type x y z fx fy fz c_lambda c_lambda_input f_weight_atom diff --git a/examples/PACKAGES/apip/in.vacancy.dynamic.lambda b/examples/PACKAGES/apip/in.vacancy.dynamic.lambda new file mode 100644 index 00000000000..6872fc41c43 --- /dev/null +++ b/examples/PACKAGES/apip/in.vacancy.dynamic.lambda @@ -0,0 +1,101 @@ +################################################## +# parameters of the adaptive-precision potential # +################################################## +# We couple an EAM potential with an ACE potential. +variable eamfs_file string "Cu_300K_Immel_2023.eam.fs" +variable ace_file1 string "Cu-1.yace" +variable ace_file2 string "../../../potentials/Cu-PBE-core-rep.ace" +# The csp is used as detection mechanism for atoms of interest. +variable csp_lattice string "fcc" +variable csp_cutoff equal 6.0 +# The range [r_sw_lo, r_sw_hi] determines where the switching parameter changes from 0 to 1. +variable r_sw_lo equal 2.0 +variable r_sw_hi equal 3.0 +# Thresholds between which the switching parameter changes from 1 to 0 based on the csp. +variable lambda_input_thr_lo equal 2.5 +variable lambda_input_thr_hi equal 3.0 +# Number of averaged steps. +variable lambda_input_histlen equal 110 +variable lambda_histlen equal 110 +# Minimum required change of the switching parameter +variable min_delta_lambda equal 1/${lambda_histlen} +# number of atoms rescaled by the lambda_thermostat +variable N_rescaling equal 600 + + + +## basic stuff +units metal +atom_style apip # own atom style required for APIP +timestep 0.001 + +# copper at room temperature with a vacancy +read_data data.vacancy + +fix nve all nve + + +## Use adaptive-precision ace-ace potential without lambda_thermostat. +## Calculate atomic weight that could be used for load balancing. +#pair_style hybrid/overlay pace/fast/apip pace/precise/apip lambda/input/csp/apip ${csp_lattice} cutoff ${csp_cutoff} lambda/zone/apip ${r_sw_hi} +#pair_coeff * * pace/fast/apip ${ace_file1} Cu +#pair_coeff * * pace/precise/apip ${ace_file2} Cu +#pair_coeff * * lambda/input/csp/apip +#pair_coeff * * lambda/zone/apip +#fix lambda all lambda/apip ${lambda_input_thr_lo} ${lambda_input_thr_hi} time_averaged_zone ${r_sw_lo} ${r_sw_hi} ${lambda_input_histlen} ${lambda_histlen} min_delta_lambda ${min_delta_lambda} +#fix weight_atom all atom_weight/apip 100 ace ace lambda/input lambda/zone all + + +# Use adaptive-precision eam-ace potential without lambda_thermostat. +# Calculate atomic weight that could be used for load balancing. +pair_style hybrid/overlay eam/fs/apip pace/apip lambda/input/csp/apip ${csp_lattice} cutoff ${csp_cutoff} lambda/zone/apip ${r_sw_hi} +pair_coeff * * eam/fs/apip ${eamfs_file} Cu +pair_coeff * * pace/apip ${ace_file2} Cu +pair_coeff * * lambda/input/csp/apip +pair_coeff * * lambda/zone/apip +fix lambda all lambda/apip ${lambda_input_thr_lo} ${lambda_input_thr_hi} time_averaged_zone ${r_sw_lo} ${r_sw_hi} ${lambda_input_histlen} ${lambda_histlen} min_delta_lambda ${min_delta_lambda} +fix weight_atom all atom_weight/apip 100 eam ace lambda/input lambda/zone all + + +## One can comment out fix lambda_thermostat to see the energy change caused by the neglection of the +## gradient of the switching function. This neglection can be compensated by the local thermostat and the +## energy can be conserved within numerical precision. +fix lambda_thermostat all lambda_thermostat/apip N_rescaling ${N_rescaling} store_atomic_forces 100 + + +# get statistics about lambda +compute lambda all property/atom apip_lambda +compute lambda_input all property/atom apip_lambda_input +variable flag_simple atom c_lambda==1 +variable flag_switch atom c_lambda<1&&c_lambda>0 +variable flag_complex atom c_lambda==0 +compute lambda_types all reduce sum v_flag_simple v_flag_switch v_flag_complex + + +thermo_style custom step etotal c_lambda_types[*] +thermo 1 + +run 100 + +# dump atoms +#write_dump all custom dump/vacancy.dump.* id type x y z fx fy fz c_lambda c_lambda_input f_weight_atom f_lambda_thermostat[*] + + + +## A smooth restart of the simulation is possible as the history of lambda and lambda_input is stored. + +#write_restart vacancy_ap.restart +#clear +#read_restart vacancy_ap.restart +#pair_style hybrid/overlay eam/fs/apip pace/apip lambda/input/csp/apip fcc cutoff 6.0 lambda/zone/apip 12.0 +#pair_coeff * * eam/fs/apip "Cu_300K_Immel_2023.eam.fs" Cu +#pair_coeff * * pace/apip "../../../potentials/Cu-PBE-core-rep.ace" Cu +#pair_coeff * * lambda/input/csp/apip +#pair_coeff * * lambda/zone/apip +#fix lambda all lambda/apip 2.5 3.0 time_averaged_zone 4.0 12.0 110 110 min_delta_lambda $(1/110) +#fix lambda_thermostat all lambda_thermostat/apip N_rescaling ${N_rescaling} store_atomic_forces 100 +#fix nve all nve +#thermo_style custom step etotal +#thermo 1 +#run 10 +#shell rm vacancy_ap.restart diff --git a/examples/PACKAGES/apip/in.validate b/examples/PACKAGES/apip/in.validate new file mode 100644 index 00000000000..1626c83bbb8 --- /dev/null +++ b/examples/PACKAGES/apip/in.validate @@ -0,0 +1,51 @@ +################################################## +# parameters of the adaptive-precision potential # +################################################## +# We couple an EAM potential with an ACE potential. +variable eamfs_file string "Cu_300K_Immel_2023.eam.fs" +variable ace_file string "Cu-1.yace" + + +## basic stuff +units metal +atom_style apip # own atom style required for APIP +timestep 0.001 + +## copper with a vacancy +#lattice fcc 3.615 +#region box block 0 2 0 2 0 2 units lattice +#create_box 1 box +#create_atoms 1 box +#mass 1 63.546 +#displace_atoms all random 0.1 0.1 0.1 42 units lattice +#delete_atoms random count 1 yes all NULL 42 +#write_data data.validate +read_data data.validate + + +fix 1 all nve +thermo_style custom step pe fnorm fmax + + +# use ACE potential +pair_style pace +pair_coeff * * ${ace_file} Cu +run 0 + +# use adaptive-precision EAM-ACE potential with constant lambda +pair_style hybrid/overlay eam/fs/apip pace/apip +pair_coeff * * eam/fs/apip ${eamfs_file} Cu +pair_coeff * * pace/apip ${ace_file} Cu + +# use ACE of adaptive-precision potential +set group all apip/lambda precise +run 0 + +# use EAM of adaptive-precision potential +set group all apip/lambda fast +run 0 + +# Use EAM potential +pair_style eam/fs +pair_coeff * * ${eamfs_file} Cu +run 0 diff --git a/examples/PACKAGES/apip/log.02Apr25.surface.balance.nolb.g++.4 b/examples/PACKAGES/apip/log.02Apr25.surface.balance.nolb.g++.4 new file mode 100644 index 00000000000..fa22724055d --- /dev/null +++ b/examples/PACKAGES/apip/log.02Apr25.surface.balance.nolb.g++.4 @@ -0,0 +1,108 @@ +LAMMPS (2 Apr 2025 - Development - ) +Reading data file ... + orthogonal box = (0 0 -1.1656272) to (36.15 36.15 362.81506) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 40200 atoms + reading velocities ... + 40200 velocities + read_data CPU = 0.135 seconds +200 atoms in group group_ignore_csp +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: extract lambda/input/apip:time_per_atom + lambda: extract lambda/zone/apip:time_per_atom + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- fix lambda command: doi.org/10.1063/5.0245877 +The log file lists these citations in BibTeX format. + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 52 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual, trim from (4) + attributes: full, newton on, cut 9.4 + pair build: trim + stencil: none + bin: none + (3) pair lambda/input/csp/apip, perpetual, trim from (2) + attributes: full, newton on, cut 8 + pair build: trim + stencil: none + bin: none + (4) pair lambda/zone/apip, perpetual + attributes: full, newton on, ghost, cut 14 + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (5) fix lambda_thermostat/apip, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 297.9 | 306.9 | 315.9 Mbytes + Step f_balance S/CPU f_weight_atom[1] f_weight_atom[2] f_weight_atom[3] f_weight_atom[4] + 0 1.0139303 0 0 0 0 0 + 10 2.6176099 0.23789922 3.4933844e-05 0.0018769787 2.0912678e-05 3.414976e-05 + 20 2.1242027 0.2259695 4.2800036e-05 0.0022124427 2.4613899e-05 4.0819606e-05 + 30 2.1197082 0.22281117 4.3885117e-05 0.0022416604 2.4808124e-05 4.081464e-05 + 40 2.1149313 0.2245266 4.3328755e-05 0.0022134411 2.4645468e-05 4.0892224e-05 + 50 2.1066618 0.22308398 4.3884622e-05 0.0022085846 2.464161e-05 4.0909229e-05 + 60 2.1000306 0.22186291 4.4839801e-05 0.0022299631 2.4816945e-05 4.1173119e-05 + 70 2.1062658 0.22406791 4.3740709e-05 0.0022049729 2.4693417e-05 4.0963037e-05 + 80 2.1072933 0.22241288 4.4160464e-05 0.0022245226 2.4854938e-05 4.2491144e-05 + 90 2.0981181 0.22412189 4.3990788e-05 0.0022086162 2.4710948e-05 4.09478e-05 + 100 2.1033304 0.2237968 4.3982714e-05 0.0022112815 2.4658851e-05 4.1060551e-05 +Loop time of 444.499 on 4 procs for 100 steps with 40200 atoms + +Performance: 0.019 ns/day, 1234.721 hours/ns, 0.225 timesteps/s, 9.044 katom-step/s +99.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 67.764 | 146.15 | 378.03 |1107.5 | 32.88 +Neigh | 55.764 | 59.579 | 62.94 | 43.1 | 13.40 +Comm | 0.6589 | 153.57 | 302.72 |1199.1 | 34.55 +Output | 0.0032423 | 6.1068 | 24.01 | 418.3 | 1.37 +Modify | 8.0892 | 16.162 | 38.588 | 322.6 | 3.64 +Other | | 62.93 | | | 14.16 + +Nlocal: 10050 ave 10180 max 10000 min +Histogram: 2 1 0 0 0 0 0 0 0 1 +Nghost: 27854.5 ave 30385 max 25525 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 9.49222e+06 ave 9.76687e+06 max 9.29466e+06 min +Histogram: 2 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 37968882 +Ave neighs/atom = 944.49955 +Neighbor list builds = 10 +Dangerous builds = 0 +Total wall time: 0:07:25 diff --git a/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.myweight.g++.4 b/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.myweight.g++.4 new file mode 100644 index 00000000000..bf2b4e5b585 --- /dev/null +++ b/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.myweight.g++.4 @@ -0,0 +1,108 @@ +LAMMPS (2 Apr 2025 - Development - ) +Reading data file ... + orthogonal box = (0 0 -1.1656272) to (36.15 36.15 362.81506) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 40200 atoms + reading velocities ... + 40200 velocities + read_data CPU = 0.161 seconds +200 atoms in group group_ignore_csp +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: extract lambda/input/apip:time_per_atom + lambda: extract lambda/zone/apip:time_per_atom + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- fix lambda command: doi.org/10.1063/5.0245877 +The log file lists these citations in BibTeX format. + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 52 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual, trim from (4) + attributes: full, newton on, cut 9.4 + pair build: trim + stencil: none + bin: none + (3) pair lambda/input/csp/apip, perpetual, trim from (2) + attributes: full, newton on, cut 8 + pair build: trim + stencil: none + bin: none + (4) pair lambda/zone/apip, perpetual + attributes: full, newton on, ghost, cut 14 + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (5) fix lambda_thermostat/apip, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 298.1 | 306.3 | 314.5 Mbytes + Step f_balance S/CPU f_weight_atom[1] f_weight_atom[2] f_weight_atom[3] f_weight_atom[4] + 0 1 0 0 0 0 0 + 10 1.0018226 0.21929744 4.2082278e-05 0.0022147425 2.472285e-05 4.0694771e-05 + 20 1.002451 0.38193369 4.9389333e-05 0.0023722824 2.4776133e-05 2.168819e-05 + 30 1.0004234 0.39492198 4.8977088e-05 0.002249832 2.4610967e-05 2.1465621e-05 + 40 1.0012276 0.39068387 4.9886201e-05 0.0022529811 2.4663509e-05 2.1540032e-05 + 50 1.0013752 0.39170654 5.0527084e-05 0.002253323 2.4721079e-05 2.153442e-05 + 60 1.0007053 0.3758265 5.0935226e-05 0.0022581901 2.4772692e-05 2.1596641e-05 + 70 1.0003982 0.38524379 5.1685387e-05 0.002263544 2.495032e-05 2.1714264e-05 + 80 1.0022848 0.38409158 5.1897166e-05 0.0022557711 2.4755235e-05 2.1595246e-05 + 90 1.0012911 0.38122934 5.2440631e-05 0.0022574019 2.4795351e-05 2.1615786e-05 + 100 1.0005279 0.37983246 5.2871808e-05 0.0022583136 2.484618e-05 2.1569403e-05 +Loop time of 279.389 on 4 procs for 100 steps with 40200 atoms + +Performance: 0.031 ns/day, 776.081 hours/ns, 0.358 timesteps/s, 14.389 katom-step/s +98.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 148.19 | 155.34 | 175.77 | 94.7 | 55.60 +Neigh | 87.542 | 87.924 | 88.444 | 3.6 | 31.47 +Comm | 4.9019 | 18.932 | 33.429 | 322.2 | 6.78 +Output | 0.01326 | 0.04615 | 0.075485 | 10.3 | 0.02 +Modify | 9.5358 | 10.391 | 12.424 | 36.6 | 3.72 +Other | | 6.756 | | | 2.42 + +Nlocal: 10050 ave 10283 max 9838 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Nghost: 52763 ave 52975 max 52530 min +Histogram: 1 0 0 1 0 0 0 1 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 9.49222e+06 ave 9.71459e+06 max 9.29015e+06 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 37968882 +Ave neighs/atom = 944.49955 +Neighbor list builds = 10 +Dangerous builds = 0 +Total wall time: 0:04:48 diff --git a/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.time.g++.4 b/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.time.g++.4 new file mode 100644 index 00000000000..783842e6339 --- /dev/null +++ b/examples/PACKAGES/apip/log.02Apr25.surface.balance.rcb.time.g++.4 @@ -0,0 +1,108 @@ +LAMMPS (2 Apr 2025 - Development - ) +Reading data file ... + orthogonal box = (0 0 -1.1656272) to (36.15 36.15 362.81506) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 40200 atoms + reading velocities ... + 40200 velocities + read_data CPU = 0.134 seconds +200 atoms in group group_ignore_csp +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: extract lambda/input/apip:time_per_atom + lambda: extract lambda/zone/apip:time_per_atom + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- fix lambda command: doi.org/10.1063/5.0245877 +The log file lists these citations in BibTeX format. + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 52 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual, trim from (4) + attributes: full, newton on, cut 9.4 + pair build: trim + stencil: none + bin: none + (3) pair lambda/input/csp/apip, perpetual, trim from (2) + attributes: full, newton on, cut 8 + pair build: trim + stencil: none + bin: none + (4) pair lambda/zone/apip, perpetual + attributes: full, newton on, ghost, cut 14 + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (5) fix lambda_thermostat/apip, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 298.1 | 306.3 | 314.5 Mbytes + Step f_balance S/CPU f_weight_atom[1] f_weight_atom[2] f_weight_atom[3] f_weight_atom[4] + 0 1 0 0 0 0 0 + 10 1.000245 0.23168829 2.8965377e-05 0.0016346261 1.8194173e-05 2.8621987e-05 + 20 1.0001156 0.23012235 4.2703387e-05 0.0022174634 2.4522315e-05 4.0198928e-05 + 30 1.0003479 0.24170843 4.2900821e-05 0.0022358654 2.4496934e-05 4.0262644e-05 + 40 1.0000952 0.34743014 4.4687983e-05 0.0022336389 2.4626704e-05 2.8362965e-05 + 50 1.000399 0.23273413 4.4278568e-05 0.0022319529 2.4645291e-05 4.0394287e-05 + 60 1.000137 0.23531789 4.5212176e-05 0.0022671271 2.4758267e-05 4.0607561e-05 + 70 1.0001901 0.34359487 4.5647742e-05 0.0022386998 2.473236e-05 2.8357019e-05 + 80 1.0003173 0.23324348 4.5372627e-05 0.0022272881 2.4704053e-05 4.0760615e-05 + 90 1.0009828 0.2360927 4.5867574e-05 0.0022616272 2.4715122e-05 4.0548519e-05 + 100 1.0005337 0.34332801 4.6171376e-05 0.0022394199 2.4724815e-05 2.8552653e-05 +Loop time of 385.695 on 4 procs for 100 steps with 40200 atoms + +Performance: 0.022 ns/day, 1071.376 hours/ns, 0.259 timesteps/s, 10.423 katom-step/s +98.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 80.949 | 145.84 | 287.45 | 683.6 | 37.81 +Neigh | 21.125 | 61.121 | 98.27 | 452.7 | 15.85 +Comm | 23.839 | 129.54 | 261.28 | 833.4 | 33.59 +Output | 0.10319 | 2.5231 | 8.6153 | 222.9 | 0.65 +Modify | 5.3228 | 13.101 | 29.2 | 267.2 | 3.40 +Other | | 33.57 | | | 8.70 + +Nlocal: 10050 ave 16825 max 3772 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 27618.8 ave 41748 max 12149 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 9.49222e+06 ave 1.58445e+07 max 3.337e+06 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 37968882 +Ave neighs/atom = 944.49955 +Neighbor list builds = 10 +Dangerous builds = 0 +Total wall time: 0:06:27 diff --git a/examples/PACKAGES/apip/log.02Apr25.vacancy.const.lambda.g++.1 b/examples/PACKAGES/apip/log.02Apr25.vacancy.const.lambda.g++.1 new file mode 100644 index 00000000000..aa2a5ba630c --- /dev/null +++ b/examples/PACKAGES/apip/log.02Apr25.vacancy.const.lambda.g++.1 @@ -0,0 +1,182 @@ +LAMMPS (2 Apr 2025 - Development - ) +Reading data file ... + orthogonal box = (0 0 0) to (28.92 28.92 28.92) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2047 atoms + reading velocities ... + 2047 velocities + read_data CPU = 0.009 seconds +12 atoms in group vacancy +42 atoms in group transition +1993 atoms in group bulk +Setting atom values ... + 12 settings made for apip/lambda +Setting atom values ... + 42 settings made for apip/lambda +Setting atom values ... + 1993 settings made for apip/lambda +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: const 0.5 + lambda: const 0 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9.4 + ghost atom cutoff = 9.4 + binsize = 4.7, bins = 7 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual + attributes: full, newton on, cut 9.4 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 11.08 | 11.08 | 11.08 Mbytes + Step TotEng c_lambda_types[1] c_lambda_types[2] c_lambda_types[3] + 0 -7408.6798 1993 42 12 + 1 -7408.6798 1993 42 12 + 2 -7408.6798 1993 42 12 + 3 -7408.6798 1993 42 12 + 4 -7408.6798 1993 42 12 + 5 -7408.6798 1993 42 12 + 6 -7408.6799 1993 42 12 + 7 -7408.6799 1993 42 12 + 8 -7408.6799 1993 42 12 + 9 -7408.6799 1993 42 12 + 10 -7408.6799 1993 42 12 + 11 -7408.68 1993 42 12 + 12 -7408.68 1993 42 12 + 13 -7408.68 1993 42 12 + 14 -7408.68 1993 42 12 + 15 -7408.68 1993 42 12 + 16 -7408.68 1993 42 12 + 17 -7408.6801 1993 42 12 + 18 -7408.6801 1993 42 12 + 19 -7408.6801 1993 42 12 + 20 -7408.6801 1993 42 12 + 21 -7408.6801 1993 42 12 + 22 -7408.6801 1993 42 12 + 23 -7408.6801 1993 42 12 + 24 -7408.6801 1993 42 12 + 25 -7408.6801 1993 42 12 + 26 -7408.6801 1993 42 12 + 27 -7408.6801 1993 42 12 + 28 -7408.6801 1993 42 12 + 29 -7408.6801 1993 42 12 + 30 -7408.6801 1993 42 12 + 31 -7408.6801 1993 42 12 + 32 -7408.68 1993 42 12 + 33 -7408.68 1993 42 12 + 34 -7408.68 1993 42 12 + 35 -7408.68 1993 42 12 + 36 -7408.68 1993 42 12 + 37 -7408.68 1993 42 12 + 38 -7408.68 1993 42 12 + 39 -7408.68 1993 42 12 + 40 -7408.6801 1993 42 12 + 41 -7408.6801 1993 42 12 + 42 -7408.6801 1993 42 12 + 43 -7408.6801 1993 42 12 + 44 -7408.6801 1993 42 12 + 45 -7408.6801 1993 42 12 + 46 -7408.6801 1993 42 12 + 47 -7408.6801 1993 42 12 + 48 -7408.6801 1993 42 12 + 49 -7408.6802 1993 42 12 + 50 -7408.6802 1993 42 12 + 51 -7408.6802 1993 42 12 + 52 -7408.6802 1993 42 12 + 53 -7408.6802 1993 42 12 + 54 -7408.6802 1993 42 12 + 55 -7408.6802 1993 42 12 + 56 -7408.6802 1993 42 12 + 57 -7408.6802 1993 42 12 + 58 -7408.6802 1993 42 12 + 59 -7408.6801 1993 42 12 + 60 -7408.6801 1993 42 12 + 61 -7408.6801 1993 42 12 + 62 -7408.6801 1993 42 12 + 63 -7408.6801 1993 42 12 + 64 -7408.68 1993 42 12 + 65 -7408.68 1993 42 12 + 66 -7408.68 1993 42 12 + 67 -7408.68 1993 42 12 + 68 -7408.68 1993 42 12 + 69 -7408.6799 1993 42 12 + 70 -7408.6799 1993 42 12 + 71 -7408.6799 1993 42 12 + 72 -7408.6799 1993 42 12 + 73 -7408.6799 1993 42 12 + 74 -7408.6799 1993 42 12 + 75 -7408.6798 1993 42 12 + 76 -7408.6798 1993 42 12 + 77 -7408.6798 1993 42 12 + 78 -7408.6798 1993 42 12 + 79 -7408.6798 1993 42 12 + 80 -7408.6798 1993 42 12 + 81 -7408.6799 1993 42 12 + 82 -7408.6799 1993 42 12 + 83 -7408.6799 1993 42 12 + 84 -7408.6799 1993 42 12 + 85 -7408.6799 1993 42 12 + 86 -7408.6799 1993 42 12 + 87 -7408.6799 1993 42 12 + 88 -7408.68 1993 42 12 + 89 -7408.68 1993 42 12 + 90 -7408.68 1993 42 12 + 91 -7408.68 1993 42 12 + 92 -7408.68 1993 42 12 + 93 -7408.68 1993 42 12 + 94 -7408.68 1993 42 12 + 95 -7408.68 1993 42 12 + 96 -7408.68 1993 42 12 + 97 -7408.6801 1993 42 12 + 98 -7408.6801 1993 42 12 + 99 -7408.6801 1993 42 12 + 100 -7408.6801 1993 42 12 +Loop time of 1.65093 on 1 procs for 100 steps with 2047 atoms + +Performance: 5.233 ns/day, 4.586 hours/ns, 60.572 timesteps/s, 123.991 katom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.6272 | 1.6272 | 1.6272 | 0.0 | 98.56 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.012716 | 0.012716 | 0.012716 | 0.0 | 0.77 +Output | 0.0078409 | 0.0078409 | 0.0078409 | 0.0 | 0.47 +Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.08 +Other | | 0.001839 | | | 0.11 + +Nlocal: 2047 ave 2047 max 2047 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7790 ave 7790 max 7790 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 648022 ave 648022 max 648022 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 648022 +Ave neighs/atom = 316.57157 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.no.thermostat.g++.1 b/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.no.thermostat.g++.1 new file mode 100644 index 00000000000..0dbba0ad646 --- /dev/null +++ b/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.no.thermostat.g++.1 @@ -0,0 +1,193 @@ +LAMMPS (2 Apr 2025 - Development - ) +Reading data file ... + orthogonal box = (0 0 0) to (28.92 28.92 28.92) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2047 atoms + reading velocities ... + 2047 velocities + read_data CPU = 0.009 seconds +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: extract lambda/input/apip:time_per_atom + lambda: extract lambda/zone/apip:time_per_atom + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- fix lambda command: doi.org/10.1063/5.0245877 +The log file lists these citations in BibTeX format. + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: The energy is not conserved when lambda changes as fix lambda_thermostat/apip is not used. (../fix_lambda_apip.cpp:248) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9.4 + ghost atom cutoff = 9.4 + binsize = 4.7, bins = 7 7 7 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair eam/fs/apip, perpetual, trim from (3) + attributes: full, newton on, cut 7.50679 + pair build: trim + stencil: none + bin: none + (2) pair pace/apip, perpetual + attributes: full, newton on, cut 9.4 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) pair lambda/input/csp/apip, perpetual, trim from (2) + attributes: full, newton on, cut 8 + pair build: trim + stencil: none + bin: none + (4) pair lambda/zone/apip, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 49.37 | 49.37 | 49.37 Mbytes + Step TotEng c_lambda_types[1] c_lambda_types[2] c_lambda_types[3] + 0 -7408.7649 1993 42 12 + 1 -7408.7649 1993 42 12 + 2 -7408.7649 1993 42 12 + 3 -7408.765 1993 42 12 + 4 -7408.7657 1993 42 12 + 5 -7408.7785 1993 42 12 + 6 -7408.7769 1993 42 12 + 7 -7408.778 1993 42 12 + 8 -7408.7862 1993 42 12 + 9 -7408.79 1993 42 12 + 10 -7408.7912 1993 42 12 + 11 -7408.8005 1993 42 12 + 12 -7408.8012 1993 42 12 + 13 -7408.8016 1993 42 12 + 14 -7408.8123 1993 42 12 + 15 -7408.8154 1993 42 12 + 16 -7408.8144 1993 42 12 + 17 -7408.8271 1993 42 12 + 18 -7408.8277 1993 42 12 + 19 -7408.8289 1993 42 12 + 20 -7408.8352 1993 42 12 + 21 -7408.8376 1993 42 12 + 22 -7408.841 1993 42 12 + 23 -7408.8507 1993 42 12 + 24 -7408.8496 1993 42 12 + 25 -7408.8544 1993 42 12 + 26 -7408.8645 1993 42 12 + 27 -7408.8665 1993 42 12 + 28 -7408.8713 1993 42 12 + 29 -7408.8763 1993 42 12 + 30 -7408.8812 1993 42 12 + 31 -7408.8842 1993 42 12 + 32 -7408.8905 1993 42 12 + 33 -7408.8947 1993 42 12 + 34 -7408.9048 1993 42 12 + 35 -7408.9099 1993 42 12 + 36 -7408.9101 1993 42 12 + 37 -7408.9159 1993 42 12 + 38 -7408.9256 1993 42 12 + 39 -7408.9241 1993 42 12 + 40 -7408.9342 1993 42 12 + 41 -7408.9423 1993 42 12 + 42 -7408.9402 1993 42 12 + 43 -7408.9452 1993 42 12 + 44 -7408.9548 1993 42 12 + 45 -7408.9543 1993 42 12 + 46 -7408.9607 1993 42 12 + 47 -7408.9699 1993 42 12 + 48 -7408.9751 1993 42 12 + 49 -7408.978 1993 42 12 + 50 -7408.9797 1993 42 12 + 51 -7408.9851 1993 42 12 + 52 -7408.9937 1993 42 12 + 53 -7408.9977 1993 42 12 + 54 -7408.9961 1993 42 12 + 55 -7409.0011 1993 42 12 + 56 -7409.0098 1993 42 12 + 57 -7409.0132 1993 42 12 + 58 -7409.0173 1993 42 12 + 59 -7409.0174 1993 42 12 + 60 -7409.0204 1993 42 12 + 61 -7409.0259 1993 42 12 + 62 -7409.0324 1993 42 12 + 63 -7409.0365 1993 42 12 + 64 -7409.0407 1993 42 12 + 65 -7409.0407 1993 42 12 + 66 -7409.0428 1993 42 12 + 67 -7409.0437 1993 42 12 + 68 -7409.0437 1993 42 12 + 69 -7409.0502 1993 42 12 + 70 -7409.0558 1993 42 12 + 71 -7409.0572 1993 42 12 + 72 -7409.0624 1993 42 12 + 73 -7409.0686 1993 42 12 + 74 -7409.0721 1993 42 12 + 75 -7409.075 1993 42 12 + 76 -7409.0751 1993 42 12 + 77 -7409.0728 1993 42 12 + 78 -7409.0732 1993 42 12 + 79 -7409.0764 1993 42 12 + 80 -7409.077 1993 42 12 + 81 -7409.0879 1993 42 12 + 82 -7409.0898 1993 42 12 + 83 -7409.0922 1993 42 12 + 84 -7409.0916 1993 42 12 + 85 -7409.0928 1993 42 12 + 86 -7409.0944 1993 42 12 + 87 -7409.1058 1993 42 12 + 88 -7409.1084 1993 42 12 + 89 -7409.1103 1993 42 12 + 90 -7409.1121 1993 42 12 + 91 -7409.1145 1993 42 12 + 92 -7409.1133 1993 42 12 + 93 -7409.1166 1993 42 12 + 94 -7409.12 1993 42 12 + 95 -7409.119 1993 42 12 + 96 -7409.1208 1993 42 12 + 97 -7409.1217 1993 42 12 + 98 -7409.1229 1993 42 12 + 99 -7409.1235 1993 42 12 + 100 -7409.1206 1993 42 12 +Loop time of 2.01276 on 1 procs for 100 steps with 2047 atoms + +Performance: 4.293 ns/day, 5.591 hours/ns, 49.683 timesteps/s, 101.701 katom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.985 | 1.985 | 1.985 | 0.0 | 98.62 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.012367 | 0.012367 | 0.012367 | 0.0 | 0.61 +Output | 0.0080612 | 0.0080612 | 0.0080612 | 0.0 | 0.40 +Modify | 0.0053111 | 0.0053111 | 0.0053111 | 0.0 | 0.26 +Other | | 0.002 | | | 0.10 + +Nlocal: 2047 ave 2047 max 2047 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7790 ave 7790 max 7790 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 291196 ave 291196 max 291196 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 291196 +Ave neighs/atom = 142.25501 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.thermostat.g++.1 b/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.thermostat.g++.1 new file mode 100644 index 00000000000..f174f4c20bb --- /dev/null +++ b/examples/PACKAGES/apip/log.02Apr25.vacancy.dynamic.lambda.thermostat.g++.1 @@ -0,0 +1,197 @@ +LAMMPS (2 Apr 2025 - Development - ) +Reading data file ... + orthogonal box = (0 0 0) to (28.92 28.92 28.92) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2047 atoms + reading velocities ... + 2047 velocities + read_data CPU = 0.009 seconds +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: extract lambda/input/apip:time_per_atom + lambda: extract lambda/zone/apip:time_per_atom + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- fix lambda command: doi.org/10.1063/5.0245877 +The log file lists these citations in BibTeX format. + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 9.4 + ghost atom cutoff = 9.4 + binsize = 4.7, bins = 7 7 7 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair eam/fs/apip, perpetual, trim from (3) + attributes: full, newton on, cut 7.50679 + pair build: trim + stencil: none + bin: none + (2) pair pace/apip, perpetual + attributes: full, newton on, cut 9.4 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) pair lambda/input/csp/apip, perpetual, trim from (2) + attributes: full, newton on, cut 8 + pair build: trim + stencil: none + bin: none + (4) pair lambda/zone/apip, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (5) fix lambda_thermostat/apip, perpetual, copy from (2) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 52.93 | 52.93 | 52.93 Mbytes + Step TotEng c_lambda_types[1] c_lambda_types[2] c_lambda_types[3] + 0 -7408.7649 1993 42 12 + 1 -7408.7649 1993 42 12 + 2 -7408.7649 1993 42 12 + 3 -7408.765 1993 42 12 + 4 -7408.765 1993 42 12 + 5 -7408.765 1993 42 12 + 6 -7408.765 1993 42 12 + 7 -7408.765 1993 42 12 + 8 -7408.765 1993 42 12 + 9 -7408.765 1993 42 12 + 10 -7408.7651 1993 42 12 + 11 -7408.7651 1993 42 12 + 12 -7408.7651 1993 42 12 + 13 -7408.7651 1993 42 12 + 14 -7408.7651 1993 42 12 + 15 -7408.7651 1993 42 12 + 16 -7408.7652 1993 42 12 + 17 -7408.7652 1993 42 12 + 18 -7408.7652 1993 42 12 + 19 -7408.7652 1993 42 12 + 20 -7408.7652 1993 42 12 + 21 -7408.7652 1993 42 12 + 22 -7408.7652 1993 42 12 + 23 -7408.7652 1993 42 12 + 24 -7408.7652 1993 42 12 + 25 -7408.7652 1993 42 12 + 26 -7408.7652 1993 42 12 + 27 -7408.7652 1993 42 12 + 28 -7408.7652 1993 42 12 + 29 -7408.7652 1993 42 12 + 30 -7408.7652 1993 42 12 + 31 -7408.7652 1993 42 12 + 32 -7408.7652 1993 42 12 + 33 -7408.7652 1993 42 12 + 34 -7408.7652 1993 42 12 + 35 -7408.7652 1993 42 12 + 36 -7408.7652 1993 42 12 + 37 -7408.7652 1993 42 12 + 38 -7408.7652 1993 42 12 + 39 -7408.7652 1993 42 12 + 40 -7408.7652 1993 42 12 + 41 -7408.7652 1993 42 12 + 42 -7408.7652 1993 42 12 + 43 -7408.7652 1993 42 12 + 44 -7408.7652 1993 42 12 + 45 -7408.7652 1993 42 12 + 46 -7408.7652 1993 42 12 + 47 -7408.7653 1993 42 12 + 48 -7408.7653 1993 42 12 + 49 -7408.7653 1993 42 12 + 50 -7408.7653 1993 42 12 + 51 -7408.7653 1993 42 12 + 52 -7408.7653 1993 42 12 + 53 -7408.7653 1993 42 12 + 54 -7408.7653 1993 42 12 + 55 -7408.7653 1993 42 12 + 56 -7408.7653 1993 42 12 + 57 -7408.7653 1993 42 12 + 58 -7408.7653 1993 42 12 + 59 -7408.7653 1993 42 12 + 60 -7408.7652 1993 42 12 + 61 -7408.7652 1993 42 12 + 62 -7408.7652 1993 42 12 + 63 -7408.7652 1993 42 12 + 64 -7408.7652 1993 42 12 + 65 -7408.7651 1993 42 12 + 66 -7408.7651 1993 42 12 + 67 -7408.7651 1993 42 12 + 68 -7408.7651 1993 42 12 + 69 -7408.7651 1993 42 12 + 70 -7408.765 1993 42 12 + 71 -7408.765 1993 42 12 + 72 -7408.765 1993 42 12 + 73 -7408.765 1993 42 12 + 74 -7408.765 1993 42 12 + 75 -7408.765 1993 42 12 + 76 -7408.765 1993 42 12 + 77 -7408.765 1993 42 12 + 78 -7408.765 1993 42 12 + 79 -7408.765 1993 42 12 + 80 -7408.765 1993 42 12 + 81 -7408.765 1993 42 12 + 82 -7408.765 1993 42 12 + 83 -7408.765 1993 42 12 + 84 -7408.765 1993 42 12 + 85 -7408.765 1993 42 12 + 86 -7408.765 1993 42 12 + 87 -7408.765 1993 42 12 + 88 -7408.765 1993 42 12 + 89 -7408.7651 1993 42 12 + 90 -7408.7651 1993 42 12 + 91 -7408.7651 1993 42 12 + 92 -7408.7651 1993 42 12 + 93 -7408.7651 1993 42 12 + 94 -7408.7651 1993 42 12 + 95 -7408.7651 1993 42 12 + 96 -7408.7651 1993 42 12 + 97 -7408.7651 1993 42 12 + 98 -7408.7651 1993 42 12 + 99 -7408.7651 1993 42 12 + 100 -7408.7651 1993 42 12 +Loop time of 2.19492 on 1 procs for 100 steps with 2047 atoms + +Performance: 3.936 ns/day, 6.097 hours/ns, 45.560 timesteps/s, 93.261 katom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.0683 | 2.0683 | 2.0683 | 0.0 | 94.23 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.012156 | 0.012156 | 0.012156 | 0.0 | 0.55 +Output | 0.0084851 | 0.0084851 | 0.0084851 | 0.0 | 0.39 +Modify | 0.10386 | 0.10386 | 0.10386 | 0.0 | 4.73 +Other | | 0.002096 | | | 0.10 + +Nlocal: 2047 ave 2047 max 2047 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7790 ave 7790 max 7790 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 291196 ave 291196 max 291196 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 291196 +Ave neighs/atom = 142.25501 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/apip/log.02Apr25.validate.g++.1 b/examples/PACKAGES/apip/log.02Apr25.validate.g++.1 new file mode 100644 index 00000000000..23532b0b3e5 --- /dev/null +++ b/examples/PACKAGES/apip/log.02Apr25.validate.g++.1 @@ -0,0 +1,201 @@ +LAMMPS (2 Apr 2025 - Development - ) +Reading data file ... + orthogonal box = (0 0 0) to (7.23 7.23 7.23) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 31 atoms + reading velocities ... + 31 velocities + read_data CPU = 0.002 seconds +ACE version: 2023.11.25 +Recursive evaluator is used +Loading Cu-1.yace +Total number of basis functions + Cu: 15 (r=1) 9 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.9 + ghost atom cutoff = 5.9 + binsize = 2.95, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair pace, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 4.908 | 4.908 | 4.908 Mbytes + Step PotEng Fnorm Fmax + 0 -98.699376 49.367618 19.563052 +Loop time of 6.74e-07 on 1 procs for 0 steps with 31 atoms + +148.4% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 6.74e-07 | | |100.00 + +Nlocal: 31 ave 31 max 31 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 616 ave 616 max 616 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 2132 ave 2132 max 2132 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2132 +Ave neighs/atom = 68.774194 +Neighbor list builds = 0 +Dangerous builds = 0 +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading Cu-1.yace +Total number of basis functions + Cu: 15 (r=1) 9 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +Setting atom values ... + 31 settings made for apip/lambda +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.50679 + ghost atom cutoff = 7.50679 + binsize = 3.753395, bins = 2 2 2 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on, cut 7.50679 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes + Step PotEng Fnorm Fmax + 0 -98.699376 49.367618 19.563052 +Loop time of 5.62e-07 on 1 procs for 0 steps with 31 atoms + +177.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 5.62e-07 | | |100.00 + +Nlocal: 31 ave 31 max 31 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 957 ave 957 max 957 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 4558 ave 4558 max 4558 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4558 +Ave neighs/atom = 147.03226 +Neighbor list builds = 0 +Dangerous builds = 0 +Setting atom values ... + 31 settings made for apip/lambda +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes + Step PotEng Fnorm Fmax + 0 -85.025323 53.839249 22.182149 +Loop time of 5.49e-07 on 1 procs for 0 steps with 31 atoms + +182.1% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 5.49e-07 | | |100.00 + +Nlocal: 31 ave 31 max 31 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 957 ave 957 max 957 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 4558 ave 4558 max 4558 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4558 +Ave neighs/atom = 147.03226 +Neighbor list builds = 0 +Dangerous builds = 0 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.50679 + ghost atom cutoff = 7.50679 + binsize = 3.753395, bins = 2 2 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam/fs, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 5.183 | 5.183 | 5.183 Mbytes + Step PotEng Fnorm Fmax + 0 -85.025323 53.839249 22.182149 +Loop time of 4.77e-07 on 1 procs for 0 steps with 31 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 4.77e-07 | | |100.00 + +Nlocal: 31 ave 31 max 31 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 957 ave 957 max 957 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2279 ave 2279 max 2279 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2279 +Ave neighs/atom = 73.516129 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/atc/elastic/Au_u3.eam b/examples/PACKAGES/atc/elastic/Au_u3.eam new file mode 120000 index 00000000000..2ace8a41627 --- /dev/null +++ b/examples/PACKAGES/atc/elastic/Au_u3.eam @@ -0,0 +1 @@ +../../../../potentials/Au_u3.eam \ No newline at end of file diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/data.dpd_coul_slater_long b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/data.dpd_coul_slater_long index 91ddddf4ec5..29315a59012 100644 --- a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/data.dpd_coul_slater_long +++ b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/data.dpd_coul_slater_long @@ -15,12 +15,12 @@ Masses PairIJ Coeffs # dpd/coul/slater/long -1 1 78 4.5 yes 1 -1 2 78 4.5 yes 1 -1 3 78 4.5 yes 1 -2 2 78 4.5 no 1 -2 3 78 4.5 no 1 -3 3 78 4.5 no 1 +1 1 78 4.5 no 1 +1 2 78 4.5 no 1 +1 3 78 4.5 no 1 +2 2 78 4.5 yes 1 +2 3 78 4.5 yes 1 +3 3 78 4.5 yes 1 Atoms # full diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long index bd405aad372..dc73aa887b7 100644 --- a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long +++ b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long @@ -10,49 +10,47 @@ variable cut_coul equal 2.0 # Initialize LAMMPS run for 3-d periodic #------------------------------------------------------------------------------- -units lj -boundary p p p # periodic at all axes -atom_style full -dimension 3 +units lj +boundary p p p # periodic at all axes +atom_style full +dimension 3 -bond_style none -angle_style none -dihedral_style none -improper_style none +bond_style none +angle_style none +dihedral_style none +improper_style none -newton on -comm_modify vel yes # store info of ghost atoms btw processors +newton on +comm_modify vel yes # store info of ghost atoms btw processors #------------------------------------------------------------------------------- # Box creation and configuration #------------------------------------------------------------------------------- # Define pair style and coefficients -pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} - -read_data data.dpd_coul_slater_long +pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} # Enable long range electrostatics solver -kspace_style pppm 1e-04 +kspace_style pppm 1e-04 + +read_data data.dpd_coul_slater_long # Construct neighbors every steps -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes #------------------------------------------------------------------------------- # Run the simulation #------------------------------------------------------------------------------- -thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax -thermo_modify norm no -thermo 100 - -timestep 0.01 -run_style verlet +thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax +thermo_modify norm no +thermo 100 -fix 1 all nve +timestep 0.01 +run_style verlet -run 1000 +fix 1 all nve -unfix 1 +run 1000 diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.1 b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.1 deleted file mode 100644 index 39c0ded4818..00000000000 --- a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.1 +++ /dev/null @@ -1,147 +0,0 @@ -LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-262-g0aff26705c-modified) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# DPD Ionic Fluid - -variable T equal 1.0 -variable cut_DPD equal 1.0 -variable seed equal 165412 -variable lambda equal 0.25 -variable cut_coul equal 2.0 - -#------------------------------------------------------------------------------- -# Initialize LAMMPS run for 3-d periodic -#------------------------------------------------------------------------------- - -units lj -boundary p p p # periodic at all axes -atom_style full -dimension 3 - -bond_style none -angle_style none -dihedral_style none -improper_style none - -newton on -comm_modify vel yes # store info of ghost atoms btw processors - -#------------------------------------------------------------------------------- -# Box creation and configuration -#------------------------------------------------------------------------------- - -# Define pair style and coefficients -pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} -pair_style dpd/coul/slater/long 1 ${cut_DPD} ${seed} ${lambda} ${cut_coul} -pair_style dpd/coul/slater/long 1 1 ${seed} ${lambda} ${cut_coul} -pair_style dpd/coul/slater/long 1 1 165412 ${lambda} ${cut_coul} -pair_style dpd/coul/slater/long 1 1 165412 0.25 ${cut_coul} -pair_style dpd/coul/slater/long 1 1 165412 0.25 2 - -read_data data.dpd_coul_slater_long -Reading data file ... - orthogonal box = (0 0 0) to (5 5 5) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 375 atoms - reading velocities ... - 375 velocities -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.003 seconds - -# Enable long range electrostatics solver -kspace_style pppm 1e-04 - -# Construct neighbors every steps -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -#------------------------------------------------------------------------------- -# Run the simulation -#------------------------------------------------------------------------------- - -thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax -thermo_modify norm no -thermo 100 - -timestep 0.01 -run_style verlet - -fix 1 all nve - -run 1000 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:342) - G vector (1/distance) = 1.4828454 - grid = 20 20 20 - stencil order = 5 - estimated absolute RMS force accuracy = 7.7240141e-05 - estimated relative force accuracy = 7.7240141e-05 - using double precision FFTW3 - 3d grid and FFT values/proc = 24389 8000 -Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3 - ghost atom cutoff = 3 - binsize = 1.5, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair dpd/coul/slater/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 8.359 | 8.359 | 8.359 Mbytes - Step Temp Press Volume E_vdwl E_coul E_long PotEng KinEng Fnorm Fmax - 0 0.9849949 69.271905 125 4673.0443 0 -30.365103 4642.6792 552.58214 646.76798 65.851035 - 100 1.0614027 69.794624 125 4659.0139 0 -31.906319 4627.1075 595.44692 612.94396 60.338653 - 200 0.9422517 68.721098 125 4687.8862 0 -33.81531 4654.0709 528.6032 620.25627 62.726994 - 300 0.8956649 69.323482 125 4721.0824 0 -33.854275 4687.2281 502.46801 670.22699 73.087908 - 400 0.99584547 69.670416 125 4713.9086 0 -30.783633 4683.125 558.66931 607.65881 59.224652 - 500 1.0565931 69.497816 125 4701.2584 0 -26.80545 4674.4529 592.74873 646.18907 71.398122 - 600 1.0071523 70.26222 125 4659.2061 0 -29.98909 4629.217 565.01243 630.00244 58.264115 - 700 1.0507355 67.920078 125 4695.255 0 -32.649209 4662.6058 589.46259 651.80459 70.573524 - 800 0.98561942 68.279591 125 4745.7603 0 -28.98491 4716.7754 552.9325 627.14371 67.196483 - 900 0.96470105 70.742864 125 4706.3605 0 -30.271633 4676.0889 541.19729 644.43036 79.474998 - 1000 1.0204819 70.164419 125 4654.6077 0 -27.797433 4626.8103 572.49035 624.19728 71.825307 -Loop time of 2.10153 on 1 procs for 1000 steps with 375 atoms - -Performance: 411128.483 tau/day, 475.843 timesteps/s, 178.441 katom-step/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.1779 | 1.1779 | 1.1779 | 0.0 | 56.05 -Bond | 6.507e-05 | 6.507e-05 | 6.507e-05 | 0.0 | 0.00 -Kspace | 0.74636 | 0.74636 | 0.74636 | 0.0 | 35.51 -Neigh | 0.12903 | 0.12903 | 0.12903 | 0.0 | 6.14 -Comm | 0.039726 | 0.039726 | 0.039726 | 0.0 | 1.89 -Output | 0.00027587 | 0.00027587 | 0.00027587 | 0.0 | 0.01 -Modify | 0.0037596 | 0.0037596 | 0.0037596 | 0.0 | 0.18 -Other | | 0.004451 | | | 0.21 - -Nlocal: 375 ave 375 max 375 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 3613 ave 3613 max 3613 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 62354 ave 62354 max 62354 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 62354 -Ave neighs/atom = 166.27733 -Ave special neighs/atom = 0 -Neighbor list builds = 65 -Dangerous builds = 0 - -unfix 1 - -Total wall time: 0:00:02 diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.4 b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.4 deleted file mode 100644 index 445baac0f78..00000000000 --- a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.4 +++ /dev/null @@ -1,147 +0,0 @@ -LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-262-g0aff26705c-modified) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# DPD Ionic Fluid - -variable T equal 1.0 -variable cut_DPD equal 1.0 -variable seed equal 165412 -variable lambda equal 0.25 -variable cut_coul equal 2.0 - -#------------------------------------------------------------------------------- -# Initialize LAMMPS run for 3-d periodic -#------------------------------------------------------------------------------- - -units lj -boundary p p p # periodic at all axes -atom_style full -dimension 3 - -bond_style none -angle_style none -dihedral_style none -improper_style none - -newton on -comm_modify vel yes # store info of ghost atoms btw processors - -#------------------------------------------------------------------------------- -# Box creation and configuration -#------------------------------------------------------------------------------- - -# Define pair style and coefficients -pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} -pair_style dpd/coul/slater/long 1 ${cut_DPD} ${seed} ${lambda} ${cut_coul} -pair_style dpd/coul/slater/long 1 1 ${seed} ${lambda} ${cut_coul} -pair_style dpd/coul/slater/long 1 1 165412 ${lambda} ${cut_coul} -pair_style dpd/coul/slater/long 1 1 165412 0.25 ${cut_coul} -pair_style dpd/coul/slater/long 1 1 165412 0.25 2 - -read_data data.dpd_coul_slater_long -Reading data file ... - orthogonal box = (0 0 0) to (5 5 5) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 375 atoms - reading velocities ... - 375 velocities -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000 seconds - read_data CPU = 0.003 seconds - -# Enable long range electrostatics solver -kspace_style pppm 1e-04 - -# Construct neighbors every steps -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -#------------------------------------------------------------------------------- -# Run the simulation -#------------------------------------------------------------------------------- - -thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax -thermo_modify norm no -thermo 100 - -timestep 0.01 -run_style verlet - -fix 1 all nve - -run 1000 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:342) - G vector (1/distance) = 1.4828454 - grid = 20 20 20 - stencil order = 5 - estimated absolute RMS force accuracy = 7.7240141e-05 - estimated relative force accuracy = 7.7240141e-05 - using double precision FFTW3 - 3d grid and FFT values/proc = 10469 2000 -Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3 - ghost atom cutoff = 3 - binsize = 1.5, bins = 4 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair dpd/coul/slater/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.208 | 7.208 | 7.209 Mbytes - Step Temp Press Volume E_vdwl E_coul E_long PotEng KinEng Fnorm Fmax - 0 0.9849949 69.076433 125 4673.0443 0 -30.365103 4642.6792 552.58214 613.18374 70.700582 - 100 0.95374867 69.110009 125 4681.1097 0 -31.260804 4649.8489 535.053 629.95109 62.05418 - 200 1.0076152 69.824904 125 4670.7458 0 -28.382203 4642.3636 565.27213 656.8501 72.049813 - 300 1.0014752 69.666331 125 4696.454 0 -26.943577 4669.5105 561.8276 631.49861 74.737274 - 400 0.98863876 69.731774 125 4700.7552 0 -23.816077 4676.9391 554.62634 637.74742 68.928573 - 500 0.95782852 68.588075 125 4698.588 0 -29.249543 4669.3385 537.3418 646.31897 68.800569 - 600 0.97443232 70.864079 125 4674.8821 0 -26.415644 4648.4664 546.65653 606.50755 78.664429 - 700 0.98783988 68.908299 125 4692.5536 0 -28.092022 4664.4616 554.17817 638.98401 69.691814 - 800 0.98000145 69.83977 125 4706.6365 0 -29.648365 4676.9881 549.78082 626.84362 73.133934 - 900 1.0526251 69.466078 125 4671.9648 0 -30.941117 4641.0237 590.52269 618.1049 62.333546 - 1000 0.98340746 69.527121 125 4728.2894 0 -31.869907 4696.4195 551.69159 630.14208 61.392611 -Loop time of 0.928543 on 4 procs for 1000 steps with 375 atoms - -Performance: 930490.137 tau/day, 1076.956 timesteps/s, 403.859 katom-step/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.30761 | 0.34974 | 0.38864 | 4.9 | 37.67 -Bond | 8.4633e-05 | 9.0539e-05 | 9.9184e-05 | 0.0 | 0.01 -Kspace | 0.39038 | 0.42976 | 0.47215 | 4.4 | 46.28 -Neigh | 0.033986 | 0.035576 | 0.036791 | 0.5 | 3.83 -Comm | 0.10247 | 0.10324 | 0.10481 | 0.3 | 11.12 -Output | 0.00024145 | 0.00027404 | 0.00036867 | 0.0 | 0.03 -Modify | 0.0022402 | 0.0025068 | 0.0026343 | 0.3 | 0.27 -Other | | 0.007356 | | | 0.79 - -Nlocal: 93.75 ave 96 max 93 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 2289.75 ave 2317 max 2271 min -Histogram: 1 1 0 0 1 0 0 0 0 1 -Neighs: 15590.2 ave 16765 max 14540 min -Histogram: 1 0 1 0 0 1 0 0 0 1 - -Total # of neighbors = 62361 -Ave neighs/atom = 166.296 -Ave special neighs/atom = 0 -Neighbor list builds = 64 -Dangerous builds = 0 - -unfix 1 - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.25Mar25.dpd_coul_slater.g++.1 b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.25Mar25.dpd_coul_slater.g++.1 new file mode 100644 index 00000000000..4b2509550f3 --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.25Mar25.dpd_coul_slater.g++.1 @@ -0,0 +1,145 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-468-gd830412228-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# DPD Ionic Fluid + +variable T equal 1.0 +variable cut_DPD equal 1.0 +variable seed equal 165412 +variable lambda equal 0.25 +variable cut_coul equal 2.0 + +#------------------------------------------------------------------------------- +# Initialize LAMMPS run for 3-d periodic +#------------------------------------------------------------------------------- + +units lj +boundary p p p # periodic at all axes +atom_style full +dimension 3 + +bond_style none +angle_style none +dihedral_style none +improper_style none + +newton on +comm_modify vel yes # store info of ghost atoms btw processors + +#------------------------------------------------------------------------------- +# Box creation and configuration +#------------------------------------------------------------------------------- + +# Define pair style and coefficients +pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 ${cut_DPD} ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 0.25 ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 0.25 2 + +# Enable long range electrostatics solver +kspace_style pppm 1e-04 + +read_data data.dpd_coul_slater_long +Reading data file ... + orthogonal box = (0 0 0) to (5 5 5) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 375 atoms + reading velocities ... + 375 velocities +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.004 seconds + +# Construct neighbors every steps +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +#------------------------------------------------------------------------------- +# Run the simulation +#------------------------------------------------------------------------------- + +thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax +thermo_modify norm no +thermo 100 + +timestep 0.01 +run_style verlet + +fix 1 all nve + +run 1000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 1.4828454 + grid = 20 20 20 + stencil order = 5 + estimated absolute RMS force accuracy = 7.7240141e-05 + estimated relative force accuracy = 7.7240141e-05 + using double precision KISS FFT + 3d grid and FFT values/proc = 24389 8000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3 + ghost atom cutoff = 3 + binsize = 1.5, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair dpd/coul/slater/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.359 | 8.359 | 8.359 Mbytes + Step Temp Press Volume E_vdwl E_coul E_long PotEng KinEng Fnorm Fmax + 0 0.9849949 69.242343 125 4673.0443 -3.2653869 -30.365103 4639.4138 552.58214 646.89929 65.851035 + 100 1.023885 69.716134 125 4676.9465 -4.9878506 -34.092864 4637.8658 574.39949 663.35845 94.350026 + 200 1.0286646 69.674249 125 4636.201 -4.6314926 -33.406897 4598.1626 577.08087 614.52805 62.295431 + 300 0.9745797 69.689534 125 4679.9157 -4.3964184 -30.560567 4644.9588 546.73921 603.46282 60.56253 + 400 0.99487931 69.17085 125 4678.0362 -4.9518269 -34.446596 4638.6378 558.12729 656.99738 88.090014 + 500 0.97732377 69.551562 125 4684.3709 -5.0851581 -33.863212 4645.4226 548.27864 647.12533 75.851935 + 600 0.95396337 68.358297 125 4706.824 -4.269168 -33.634096 4668.9207 535.17345 604.31276 63.41042 + 700 0.99397324 68.365109 125 4669.1062 -4.700146 -35.014001 4629.3921 557.61899 633.29262 74.300913 + 800 1.0157864 69.263686 125 4664.1398 -4.0142381 -34.372669 4625.7529 569.85616 595.81462 67.046561 + 900 0.9925779 70.008922 125 4652.3023 -2.7845751 -33.095293 4616.4224 556.8362 620.13154 82.785317 + 1000 0.97336501 68.973657 125 4688.8002 -5.5239266 -36.42345 4646.8529 546.05777 625.66451 64.948859 +Loop time of 0.755094 on 1 procs for 1000 steps with 375 atoms + +Performance: 1144228.093 tau/day, 1324.338 timesteps/s, 496.627 katom-step/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.14421 | 0.14421 | 0.14421 | 0.0 | 19.10 +Bond | 3.8885e-05 | 3.8885e-05 | 3.8885e-05 | 0.0 | 0.01 +Kspace | 0.53292 | 0.53292 | 0.53292 | 0.0 | 70.58 +Neigh | 0.056741 | 0.056741 | 0.056741 | 0.0 | 7.51 +Comm | 0.017676 | 0.017676 | 0.017676 | 0.0 | 2.34 +Output | 0.00024925 | 0.00024925 | 0.00024925 | 0.0 | 0.03 +Modify | 0.0016688 | 0.0016688 | 0.0016688 | 0.0 | 0.22 +Other | | 0.001588 | | | 0.21 + +Nlocal: 375 ave 375 max 375 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3570 ave 3570 max 3570 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19729 ave 19729 max 19729 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 19729 +Ave neighs/atom = 52.610667 +Ave special neighs/atom = 0 +Neighbor list builds = 66 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.25Mar25.dpd_coul_slater.g++.4 b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.25Mar25.dpd_coul_slater.g++.4 new file mode 100644 index 00000000000..52d50716c9e --- /dev/null +++ b/examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.25Mar25.dpd_coul_slater.g++.4 @@ -0,0 +1,145 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-468-gd830412228-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# DPD Ionic Fluid + +variable T equal 1.0 +variable cut_DPD equal 1.0 +variable seed equal 165412 +variable lambda equal 0.25 +variable cut_coul equal 2.0 + +#------------------------------------------------------------------------------- +# Initialize LAMMPS run for 3-d periodic +#------------------------------------------------------------------------------- + +units lj +boundary p p p # periodic at all axes +atom_style full +dimension 3 + +bond_style none +angle_style none +dihedral_style none +improper_style none + +newton on +comm_modify vel yes # store info of ghost atoms btw processors + +#------------------------------------------------------------------------------- +# Box creation and configuration +#------------------------------------------------------------------------------- + +# Define pair style and coefficients +pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 ${cut_DPD} ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 ${seed} ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 ${lambda} ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 0.25 ${cut_coul} +pair_style dpd/coul/slater/long 1 1 165412 0.25 2 + +# Enable long range electrostatics solver +kspace_style pppm 1e-04 + +read_data data.dpd_coul_slater_long +Reading data file ... + orthogonal box = (0 0 0) to (5 5 5) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 375 atoms + reading velocities ... + 375 velocities +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +# Construct neighbors every steps +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +#------------------------------------------------------------------------------- +# Run the simulation +#------------------------------------------------------------------------------- + +thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax +thermo_modify norm no +thermo 100 + +timestep 0.01 +run_style verlet + +fix 1 all nve + +run 1000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 1.4828454 + grid = 20 20 20 + stencil order = 5 + estimated absolute RMS force accuracy = 7.7240141e-05 + estimated relative force accuracy = 7.7240141e-05 + using double precision KISS FFT + 3d grid and FFT values/proc = 10469 2000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3 + ghost atom cutoff = 3 + binsize = 1.5, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair dpd/coul/slater/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.208 | 7.208 | 7.209 Mbytes + Step Temp Press Volume E_vdwl E_coul E_long PotEng KinEng Fnorm Fmax + 0 0.9849949 69.04687 125 4673.0443 -3.2653869 -30.365103 4639.4138 552.58214 613.14254 70.700582 + 100 1.0206537 69.308834 125 4676.3153 -4.5693306 -33.647673 4638.0983 572.58672 630.70953 76.020236 + 200 0.99990746 68.572978 125 4707.1556 -3.4977853 -33.275671 4670.3821 560.94809 633.00167 77.040049 + 300 0.91055241 69.390592 125 4685.5268 -2.9764038 -29.986737 4652.5637 510.8199 614.61006 62.799933 + 400 1.0080135 69.442971 125 4677.3078 -4.8740989 -32.908722 4639.525 565.49557 649.20121 61.033612 + 500 0.99500653 68.275189 125 4718.6774 -4.2475783 -35.206868 4679.223 558.19867 657.3073 74.738502 + 600 1.052925 70.601712 125 4703.6749 -2.8511316 -34.085418 4666.7383 590.69094 641.70441 59.043346 + 700 0.96467445 69.502018 125 4720.4257 -4.3345734 -34.310005 4681.7811 541.18237 656.24965 72.433637 + 800 1.0657358 70.960958 125 4685.5637 -5.8903418 -35.207202 4644.4661 597.87781 595.54446 61.462159 + 900 1.0273388 68.735518 125 4693.5106 -2.4175829 -28.602387 4662.4906 576.33707 598.80294 71.747886 + 1000 0.9702835 69.885576 125 4701.4385 -3.6513555 -29.487331 4668.2999 544.32904 666.55262 73.231425 +Loop time of 0.270344 on 4 procs for 1000 steps with 375 atoms + +Performance: 3195929.791 tau/day, 3698.993 timesteps/s, 1.387 Matom-step/s +99.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.031268 | 0.035485 | 0.039491 | 1.6 | 13.13 +Bond | 3.3378e-05 | 3.4848e-05 | 3.5667e-05 | 0.0 | 0.01 +Kspace | 0.18632 | 0.19083 | 0.19556 | 0.8 | 70.59 +Neigh | 0.012413 | 0.012991 | 0.013598 | 0.4 | 4.81 +Comm | 0.028195 | 0.028407 | 0.028626 | 0.1 | 10.51 +Output | 0.00013369 | 0.00015738 | 0.00022498 | 0.0 | 0.06 +Modify | 0.00055373 | 0.00059062 | 0.00068807 | 0.0 | 0.22 +Other | | 0.001846 | | | 0.68 + +Nlocal: 93.75 ave 95 max 92 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Nghost: 2286 ave 2307 max 2269 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Neighs: 4945 ave 5443 max 4513 min +Histogram: 1 0 1 0 0 1 0 0 0 1 + +Total # of neighbors = 19780 +Ave neighs/atom = 52.746667 +Ave special neighs/atom = 0 +Neighbor list builds = 66 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/eff/Auger-Adamantane/in.adamantane_ionized.nve b/examples/PACKAGES/eff/Auger-Adamantane/in.adamantane_ionized.nve index edbe76beef2..129adb98a61 100644 --- a/examples/PACKAGES/eff/Auger-Adamantane/in.adamantane_ionized.nve +++ b/examples/PACKAGES/eff/Auger-Adamantane/in.adamantane_ionized.nve @@ -16,7 +16,7 @@ comm_modify vel yes compute effTemp all temp/eff thermo 1000 -thermo_style custom step pe temp press +thermo_style custom step pe temp etotal press thermo_modify temp effTemp # Minimization @@ -36,7 +36,7 @@ undump 2 #velocity all create 300.0 4928459 dist uniform # NVE -timestep 0.001 +timestep 0.0001 fix 1 all nve/eff dump 1 all xyz 1000 ${sname}.nve.xyz diff --git a/examples/PACKAGES/eff/Auger-Adamantane/log.31Jan25.adamantane_ionized.nve.g++.1 b/examples/PACKAGES/eff/Auger-Adamantane/log.31Jan25.adamantane_ionized.nve.g++.1 new file mode 100644 index 00000000000..4bf7bbbc8fb --- /dev/null +++ b/examples/PACKAGES/eff/Auger-Adamantane/log.31Jan25.adamantane_ionized.nve.g++.1 @@ -0,0 +1,367 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index adamantane_ionized + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.adamantane_ionized +Reading data file ... + orthogonal box = (-50 -50 -50) to (50 50 50) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 101 atoms + read_data CPU = 0.038 seconds + +pair_style eff/cut 100.0 +pair_coeff * * + +comm_modify vel yes + +compute effTemp all temp/eff + +thermo 1000 +thermo_style custom step pe temp etotal press +thermo_modify temp effTemp + +# Minimization +min_style cg +dump 1 all xyz 500 ${sname}.min.xyz +dump 1 all xyz 500 adamantane_ionized.min.xyz +compute 1 all property/atom spin eradius erforce +dump 2 all custom 500 ${sname}.min.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3] +dump 2 all custom 500 adamantane_ionized.min.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3] +min_modify line quadratic +minimize 0.0 1.0e-5 10000 100000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 102 + ghost atom cutoff = 102 + binsize = 51, bins = 2 2 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.222 | 5.222 | 5.222 Mbytes + Step PotEng Temp TotEng Press + 0 -320.50186 0 -320.50186 -45590269 + 571 -324.30072 0 -324.30072 21193099 +Loop time of 2.61846 on 1 procs for 571 steps with 101 atoms + +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -320.501859657303 -324.30071870307 -324.30071870307 + Force two-norm initial, final = 2.8135352 2.2777398 + Force max component initial, final = 1.7194878 2.093044 + Final line search alpha, max atom move = 2.2781994e-09 4.7683716e-09 + Iterations, force evaluations = 571 5621 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.602 | 2.602 | 2.602 | 0.0 | 99.37 +Neigh | 2.5097e-05 | 2.5097e-05 | 2.5097e-05 | 0.0 | 0.00 +Comm | 0.00046417 | 0.00046417 | 0.00046417 | 0.0 | 0.02 +Output | 0.00029579 | 0.00029579 | 0.00029579 | 0.0 | 0.01 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0157 | | | 0.60 + +Nlocal: 101 ave 101 max 101 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5050 ave 5050 max 5050 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5050 +Ave neighs/atom = 50 +Neighbor list builds = 1 +Dangerous builds = 0 + +undump 1 +undump 2 + +#restart timestep + +# set velocities for nve +#velocity all create 300.0 4928459 dist uniform + +# NVE +timestep 0.0001 + +fix 1 all nve/eff +dump 1 all xyz 1000 ${sname}.nve.xyz +dump 1 all xyz 1000 adamantane_ionized.nve.xyz +dump 2 all custom 1000 ${sname}.nve.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3] +dump 2 all custom 1000 adamantane_ionized.nve.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3] +#restart 1000 ${sname}.nve.restart1 ${sname}.nve.restart2 + +run 200000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.097 | 4.097 Mbytes + Step PotEng Temp TotEng Press + 571 -324.30072 0 -324.30072 21193099 + 1000 -324.00833 75606.318 -315.02966 1.9184325e+08 + 2000 -322.45879 62558.11 -315.02966 1.4564261e+08 + 3000 -322.01495 58820.681 -315.02966 1.3051251e+08 + 4000 -321.3178 52950.225 -315.02966 75989118 + 5000 -320.89488 49388.959 -315.02966 55413771 + 6000 -320.97564 50069.086 -315.02966 67105302 + 7000 -320.9772 50082.172 -315.02966 90728737 + 8000 -320.76927 48331.305 -315.02966 1.1054849e+08 + 9000 -320.40821 45290.936 -315.02966 1.1325434e+08 + 10000 -320.10216 42713.788 -315.02966 1.0766253e+08 + 11000 -320.00263 41875.679 -315.02966 1.0831982e+08 + 12000 -319.92006 41180.36 -315.02966 1.0888686e+08 + 13000 -319.85913 40667.331 -315.02966 1.0763265e+08 + 14000 -319.86056 40679.317 -315.02966 1.1159571e+08 + 15000 -319.79071 40091.129 -315.02966 1.1261281e+08 + 16000 -319.7393 39658.231 -315.02966 1.0983394e+08 + 17000 -319.74963 39745.211 -315.02966 1.12573e+08 + 18000 -319.70347 39356.518 -315.02966 1.1249278e+08 + 19000 -319.68924 39236.684 -315.02966 1.084432e+08 + 20000 -319.74747 39727.04 -315.02966 1.109151e+08 + 21000 -319.76264 39854.793 -315.02966 1.0990745e+08 + 22000 -319.7997 40166.86 -315.02966 1.0446598e+08 + 23000 -319.91061 41100.771 -315.02966 1.0605289e+08 + 24000 -319.98762 41749.299 -315.02966 1.0312843e+08 + 25000 -320.06842 42429.669 -315.02966 96790253 + 26000 -320.2321 43807.92 -315.02966 98941422 + 27000 -320.43008 45475.083 -315.02966 99172853 + 28000 -320.75368 48199.998 -315.02966 1.0304506e+08 + 29000 -321.43727 53956.239 -315.02966 1.2359013e+08 + 30000 -322.86003 65936.838 -315.02966 1.6426506e+08 + 31000 -325.85698 91173.108 -315.02966 2.3460809e+08 + 32000 -323.96663 75255.122 -315.02967 1.4386254e+08 + 33000 -324.31173 78161.078 -315.02966 1.9611146e+08 + 34000 -321.81048 57098.954 -315.02966 1.3183304e+08 + 35000 -321.11553 51247.011 -315.02966 1.1860383e+08 + 36000 -320.7006 47753.061 -315.02966 1.0988072e+08 + 37000 -320.42875 45463.834 -315.02966 1.0486186e+08 + 38000 -320.37522 45013.139 -315.02966 1.0667734e+08 + 39000 -320.16625 43253.419 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45847.17 -315.02966 91437540 + 78000 -320.52773 46297.312 -315.02966 95165197 + 79000 -320.43972 45556.265 -315.02966 95366722 + 80000 -320.58645 46791.792 -315.02966 1.0182068e+08 + 81000 -320.75509 48211.862 -315.02966 1.0907204e+08 + 82000 -320.77091 48345.056 -315.02966 1.1257336e+08 + 83000 -321.02219 50461.057 -315.02966 1.2376776e+08 + 84000 -321.20064 51963.656 -315.02966 1.2909546e+08 + 85000 -321.2856 52679.138 -315.02966 1.3104703e+08 + 86000 -321.67229 55935.33 -315.02966 1.4072532e+08 + 87000 -322.11917 59698.307 -315.02966 1.4404812e+08 + 88000 -324.23523 77516.896 -315.02966 1.9731217e+08 + 89000 -320.62579 47123.095 -315.02966 75893884 + 90000 -324.35107 78492.385 -315.02966 2.1044355e+08 + 91000 -322.47803 62720.127 -315.02966 1.5538903e+08 + 92000 -321.71623 56305.3 -315.02966 1.3227964e+08 + 93000 -321.22259 52148.564 -315.02966 1.1511464e+08 + 94000 -320.89326 49375.312 -315.02966 1.0320494e+08 + 95000 -320.60652 46960.796 -315.02966 93163389 + 96000 -320.42504 45432.671 -315.02966 82638699 + 97000 -320.35025 44802.889 -315.02966 77728012 + 98000 -320.38016 45054.714 -315.02966 76753988 + 99000 -320.64823 47312.019 -315.02966 79089183 + 100000 -321.20665 52014.291 -315.02966 90654215 + 101000 -322.45176 62498.949 -315.02966 1.1671692e+08 + 102000 -325.27551 86276.757 -315.02966 1.7450838e+08 + 103000 -324.86597 82828.164 -315.02967 1.5358223e+08 + 104000 -323.50288 71350.092 -315.02966 1.3914499e+08 + 105000 -321.83206 57280.642 -315.02966 1.1374062e+08 + 106000 -321.23029 52213.369 -315.02966 1.0154377e+08 + 107000 -320.79552 48552.352 -315.02966 93581739 + 108000 -320.85374 49042.571 -315.02966 1.0230141e+08 + 109000 -320.711 47840.638 -315.02966 98035102 + 110000 -320.92927 49678.547 -315.02966 1.0291687e+08 + 111000 -321.37088 53397.184 -315.02966 1.161465e+08 + 112000 -321.64623 55715.825 -315.02966 1.2178973e+08 + 113000 -323.29623 69609.916 -315.02966 1.5738912e+08 + 114000 -326.43458 96036.881 -315.02966 2.2117147e+08 + 115000 -326.29249 94840.366 -315.02967 2.1727072e+08 + 116000 -323.49398 71275.138 -315.02966 1.6236371e+08 + 117000 -321.69956 56164.918 -315.02966 1.2248665e+08 + 118000 -321.03061 50531.902 -315.02966 1.114646e+08 + 119000 -320.58664 46793.421 -315.02966 1.0201646e+08 + 120000 -320.31068 44469.633 -315.02966 92788900 + 121000 -320.33764 44696.673 -315.02966 96573809 + 122000 -320.29533 44340.406 -315.02966 96276795 + 123000 -320.48178 45910.447 -315.02966 96702563 + 124000 -320.99926 50267.91 -315.02966 1.1042709e+08 + 125000 -321.72882 56411.316 -315.02966 1.2653574e+08 + 126000 -323.76935 73593.887 -315.02966 1.6411768e+08 + 127000 -323.84136 74200.288 -315.02967 1.2684596e+08 + 128000 -325.27771 86295.322 -315.02966 1.7908195e+08 + 129000 -322.44151 62412.6 -315.02966 1.2334056e+08 + 130000 -321.33424 53088.672 -315.02966 1.0110915e+08 + 131000 -320.74694 48143.276 -315.02966 87343006 + 132000 -320.58456 46775.879 -315.02966 84619630 + 133000 -320.42884 45464.64 -315.02966 80256772 + 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153000 -322.5891 63655.44 -315.02966 1.2089115e+08 + 154000 -321.32957 53049.334 -315.02966 96494848 + 155000 -320.66612 47462.65 -315.02966 81236441 + 156000 -320.47196 45827.713 -315.02966 78679995 + 157000 -320.33169 44646.581 -315.02966 75407967 + 158000 -320.42358 45420.371 -315.02966 76161171 + 159000 -320.79103 48514.483 -315.02966 84173108 + 160000 -321.27968 52629.281 -315.02966 92130817 + 161000 -322.50401 62938.95 -315.02966 1.138272e+08 + 162000 -325.40267 87347.575 -315.02966 1.6576028e+08 + 163000 -323.59983 72166.432 -315.02967 1.1072655e+08 + 164000 -324.04378 75904.823 -315.02966 1.4709858e+08 + 165000 -322.01605 58829.972 -315.02966 1.0400742e+08 + 166000 -321.15747 51600.213 -315.02966 82397014 + 167000 -320.8409 48934.422 -315.02966 73988066 + 168000 -320.58861 46810.029 -315.02966 64925698 + 169000 -320.54312 46426.959 -315.02966 61942158 + 170000 -320.68604 47630.438 -315.02966 64309567 + 171000 -320.77008 48338.134 -315.02966 63324927 + 172000 -321.08474 50987.727 -315.02966 69721832 + 173000 -321.6134 55439.431 -315.02966 80485473 + 174000 -322.41904 62223.44 -315.02966 94329801 + 175000 -324.95819 83604.705 -315.02966 1.5681125e+08 + 176000 -321.71907 56329.278 -315.02966 45217519 + 177000 -324.24577 77605.673 -315.02966 1.5164385e+08 + 178000 -322.34082 61564.766 -315.02966 1.0677988e+08 + 179000 -321.3229 52993.228 -315.02966 80528491 + 180000 -320.91614 49567.992 -315.02966 70928167 + 181000 -320.79771 48570.793 -315.02966 70105356 + 182000 -320.43289 45498.72 -315.02966 62263793 + 183000 -320.59821 46890.81 -315.02966 67986358 + 184000 -320.64879 47316.739 -315.02966 70175355 + 185000 -320.52287 46256.459 -315.02966 68704646 + 186000 -320.94252 49790.187 -315.02966 81368769 + 187000 -321.10174 51130.914 -315.02966 84251825 + 188000 -321.38014 53475.167 -315.02966 91376642 + 189000 -322.14722 59934.547 -315.02966 1.1198813e+08 + 190000 -322.9004 66276.794 -315.02966 1.2823518e+08 + 191000 -323.63455 72458.807 -315.02966 1.6144592e+08 + 192000 -324.3348 78355.338 -315.02966 1.5544396e+08 + 193000 -321.63344 55608.185 -315.02966 85813641 + 194000 -323.54261 71684.651 -315.02966 1.4340251e+08 + 195000 -323.1577 68443.449 -315.02966 1.5089288e+08 + 196000 -322.90055 66278.083 -315.02966 1.4392954e+08 + 197000 -322.45751 62547.374 -315.02966 1.2607137e+08 + 198000 -322.18257 60232.201 -315.02966 1.137101e+08 + 199000 -322.24297 60740.76 -315.02966 1.0950975e+08 + 200000 -322.47749 62715.575 -315.02966 1.070732e+08 + 200571 -323.24897 69211.97 -315.02966 1.1694375e+08 +Loop time of 86.0986 on 1 procs for 200000 steps with 101 atoms + +Performance: 20070.020 fs/day, 0.001 hours/fs, 2322.919 timesteps/s, 234.615 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 85.691 | 85.691 | 85.691 | 0.0 | 99.53 +Neigh | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.00 +Comm | 0.016762 | 0.016762 | 0.016762 | 0.0 | 0.02 +Output | 0.061098 | 0.061098 | 0.061098 | 0.0 | 0.07 +Modify | 0.22948 | 0.22948 | 0.22948 | 0.0 | 0.27 +Other | | 0.09905 | | | 0.12 + +Nlocal: 101 ave 101 max 101 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5050 ave 5050 max 5050 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5050 +Ave neighs/atom = 50 +Neighbor list builds = 46 +Dangerous builds = 0 + +unfix 1 +undump 1 +undump 2 + +Total wall time: 0:01:28 diff --git a/examples/PACKAGES/eff/Auger-Adamantane/log.31Jan25.adamantane_ionized.nve.g++.4 b/examples/PACKAGES/eff/Auger-Adamantane/log.31Jan25.adamantane_ionized.nve.g++.4 new file mode 100644 index 00000000000..f5183f67039 --- /dev/null +++ b/examples/PACKAGES/eff/Auger-Adamantane/log.31Jan25.adamantane_ionized.nve.g++.4 @@ -0,0 +1,367 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index adamantane_ionized + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.adamantane_ionized +Reading data file ... + orthogonal box = (-50 -50 -50) to (50 50 50) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 101 atoms + read_data CPU = 0.001 seconds + +pair_style eff/cut 100.0 +pair_coeff * * + +comm_modify vel yes + +compute effTemp all temp/eff + +thermo 1000 +thermo_style custom step pe temp etotal press +thermo_modify temp effTemp + +# Minimization +min_style cg +dump 1 all xyz 500 ${sname}.min.xyz +dump 1 all xyz 500 adamantane_ionized.min.xyz +compute 1 all property/atom spin eradius erforce +dump 2 all custom 500 ${sname}.min.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3] +dump 2 all custom 500 adamantane_ionized.min.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3] +min_modify line quadratic +minimize 0.0 1.0e-5 10000 100000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 102 + ghost atom cutoff = 102 + binsize = 51, bins = 2 2 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.253 | 5.253 | 5.253 Mbytes + Step PotEng Temp TotEng Press + 0 -320.50186 0 -320.50186 -45590269 + 493 -324.31743 0 -324.31743 20971271 +Loop time of 0.883439 on 4 procs for 493 steps with 101 atoms + +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -320.501859657306 -324.317430790588 -324.317430790588 + Force two-norm initial, final = 2.8135352 1.2148731 + Force max component initial, final = 1.7194878 1.1232786 + Final line search alpha, max atom move = 4.245048e-09 4.7683716e-09 + Iterations, force evaluations = 493 3804 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.24614 | 0.45831 | 0.84299 | 34.7 | 51.88 +Neigh | 1.1159e-05 | 1.2751e-05 | 1.5479e-05 | 0.0 | 0.00 +Comm | 0.019423 | 0.40607 | 0.62032 | 37.1 | 45.97 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.01905 | | | 2.16 + +Nlocal: 25.25 ave 30 max 17 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 75.75 ave 84 max 71 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 1262.5 ave 2394 max 663 min +Histogram: 2 0 0 1 0 0 0 0 0 1 + +Total # of neighbors = 5050 +Ave neighs/atom = 50 +Neighbor list builds = 1 +Dangerous builds = 0 + +undump 1 +undump 2 + +#restart timestep + +# set velocities for nve +#velocity all create 300.0 4928459 dist uniform + +# NVE +timestep 0.0001 + +fix 1 all nve/eff +dump 1 all xyz 1000 ${sname}.nve.xyz +dump 1 all xyz 1000 adamantane_ionized.nve.xyz +dump 2 all custom 1000 ${sname}.nve.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3] +dump 2 all custom 1000 adamantane_ionized.nve.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3] +#restart 1000 ${sname}.nve.restart1 ${sname}.nve.restart2 + +run 200000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.128 | 4.128 | 4.128 Mbytes + Step PotEng Temp TotEng Press + 493 -324.31743 0 -324.31743 20971271 + 1000 -324.2963 3994.2535 -323.82196 29875505 + 2000 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+Loop time of 42.6156 on 4 procs for 200000 steps with 101 atoms + +Performance: 40548.540 fs/day, 0.001 hours/fs, 4693.118 timesteps/s, 474.005 katom-step/s +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 11.576 | 22.615 | 40.956 | 235.7 | 53.07 +Neigh | 1.9114e-05 | 2.3629e-05 | 2.5892e-05 | 0.0 | 0.00 +Comm | 0.99241 | 19.433 | 30.581 | 255.9 | 45.60 +Output | 0.03344 | 0.035732 | 0.037864 | 0.8 | 0.08 +Modify | 0.066393 | 0.082377 | 0.09318 | 3.4 | 0.19 +Other | | 0.4486 | | | 1.05 + +Nlocal: 25.25 ave 31 max 21 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Nghost: 75.75 ave 80 max 70 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Neighs: 1262.5 ave 2143 max 476 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 5050 +Ave neighs/atom = 50 +Neighbor list builds = 2 +Dangerous builds = 0 + +unfix 1 +undump 1 +undump 2 + +Total wall time: 0:00:43 diff --git a/examples/PACKAGES/eff/Be-solid/log.01Feb25.Be-solid.spe.g++.4 b/examples/PACKAGES/eff/Be-solid/log.01Feb25.Be-solid.spe.g++.4 new file mode 100644 index 00000000000..8113c2b6c6c --- /dev/null +++ b/examples/PACKAGES/eff/Be-solid/log.01Feb25.Be-solid.spe.g++.4 @@ -0,0 +1,90 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index Be-solid + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.Be-solid +Reading data file ... + orthogonal box = (0 0 0) to (64.288 63.628618 63.225) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 20160 atoms + read_data CPU = 0.060 seconds + +pair_style eff/cut 31.6125 +pair_coeff * * + +comm_modify vel yes + +neigh_modify one 10000 page 100000 + +compute effTemp all temp/eff + +thermo 10 +thermo_style custom step etotal pe ke temp press +thermo_modify temp effTemp + +compute 1 all property/atom spin eradius +dump 1 all custom 1 ${sname}.spe.lammpstrj id type x y z c_1[1] c_1[2] +dump 1 all custom 1 Be-solid.spe.lammpstrj id type x y z c_1[1] c_1[2] + +fix 1 all nve/eff + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- EFF package: doi:10.1002/jcc.21637 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 10000, page size: 100000 + master list distance cutoff = 33.6125 + ghost atom cutoff = 33.6125 + binsize = 16.80625, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 152.2 | 157 | 161.7 Mbytes + Step TotEng PotEng KinEng Temp Press + 0 -49308.807 -49308.807 0 0 1.7906684e+11 +Loop time of 2.49575e-06 on 4 procs for 0 steps with 20160 atoms + +140.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.496e-06 | | |100.00 + +Nlocal: 5040 ave 5040 max 5040 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 97370 ave 97370 max 97370 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 3.11643e+07 ave 3.241e+07 max 2.99372e+07 min +Histogram: 1 0 1 0 0 0 0 1 0 1 + +Total # of neighbors = 1.2465734e+08 +Ave neighs/atom = 6183.4 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:03 diff --git a/examples/PACKAGES/eff/ECP/SiC/bulk/log.01Feb25.SiC.g++.4 b/examples/PACKAGES/eff/ECP/SiC/bulk/log.01Feb25.SiC.g++.4 new file mode 100644 index 00000000000..659fcb8c393 --- /dev/null +++ b/examples/PACKAGES/eff/ECP/SiC/bulk/log.01Feb25.SiC.g++.4 @@ -0,0 +1,118 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index SiC +variable nstep equal 100 + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.SiC +Reading data file ... + orthogonal box = (0 0 0) to (41.1 41.1 41.1) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 5000 atoms + read_data CPU = 0.016 seconds + +pair_style eff/cut 20.0 limit/eradius pressure/evirials ecp 1 Si 2 C +pair_coeff * * +pair_coeff 1 s 0.320852 2.283269 0.814857 +pair_coeff 2 p 22.721015 0.728733 1.103199 17.695345 6.693621 + +comm_modify vel yes + +neigh_modify one 4000 page 40000 + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable ecoul equal c_energies[3] +variable erres equal c_energies[4] +variable etotalnew equal c_energies[1]+c_energies[2]+c_energies[3]+c_energies[4] + +thermo ${nstep} +thermo 100 +thermo_style custom step etotal pe ke v_etotalnew v_eke v_epauli v_ecoul v_erres +thermo_modify format float %16.8f +thermo_modify lost warn norm yes flush yes + +# Minimization + +min_style cg +dump 1 all xyz ${nstep} ${sname}.min.xyz +dump 1 all xyz 100 ${sname}.min.xyz +dump 1 all xyz 100 SiC.min.xyz +compute 1 all property/atom spin eradius erforce +dump 2 all custom ${nstep} ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 2 all custom 100 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 2 all custom 100 SiC.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 3 all custom ${nstep} ${sname}.data.restart id type q c_1[1] c_1[2] x y z +dump 3 all custom 100 ${sname}.data.restart id type q c_1[1] c_1[2] x y z +dump 3 all custom 100 SiC.data.restart id type q c_1[1] c_1[2] x y z +min_modify line quadratic +minimize 0 1e-8 100000 1000000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- EFF package: doi:10.1002/jcc.21637 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 4000, page size: 40000 + master list distance cutoff = 22 + ghost atom cutoff = 22 + binsize = 11, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 20.12 | 20.7 | 21.34 Mbytes + Step TotEng PotEng KinEng v_etotalnew v_eke v_epauli v_ecoul v_erres + 0 -0.61266585 -0.61266585 0.00000000 -3063.32924433 2666.66666667 2055.59661323 -7785.59252422 0.00000000 + 27 -0.87995767 -0.87995767 0.00000000 -4399.78836066 2569.46885777 446.25650389 -7415.51372232 0.00000000 +Loop time of 7.78522 on 4 procs for 27 steps with 5000 atoms + +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -0.612665848866385 -0.879957672127075 -0.879957672129693 + Force two-norm initial, final = 254.76567 6.2598998e-09 + Force max component initial, final = 2.9077051 3.4450958e-10 + Final line search alpha, max atom move = 1 3.4450958e-10 + Iterations, force evaluations = 27 37 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.976 | 7.3573 | 7.6627 | 10.1 | 94.50 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.11037 | 0.41578 | 0.79718 | 42.4 | 5.34 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0121 | | | 0.16 + +Nlocal: 1250 ave 1250 max 1250 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 25192 ave 25192 max 25192 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 1.9985e+06 ave 2.14947e+06 max 1.84582e+06 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 7994000 +Ave neighs/atom = 1598.8 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:08 diff --git a/examples/PACKAGES/eff/ECP/SiH4/log.01Feb25.SiH4.ang.g++.4 b/examples/PACKAGES/eff/ECP/SiH4/log.01Feb25.SiH4.ang.g++.4 new file mode 100644 index 00000000000..a8bf7b3a52a --- /dev/null +++ b/examples/PACKAGES/eff/ECP/SiH4/log.01Feb25.SiH4.ang.g++.4 @@ -0,0 +1,11 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task + +# Created 2011-01-07 + +# General parameters + +variable sname index SiH4.ang +log ${sname}.log +log SiH4.ang.log diff --git a/examples/PACKAGES/eff/ECP/SiH4/log.01Feb25.SiH4.g++.4 b/examples/PACKAGES/eff/ECP/SiH4/log.01Feb25.SiH4.g++.4 new file mode 100644 index 00000000000..34cd2a63dfe --- /dev/null +++ b/examples/PACKAGES/eff/ECP/SiH4/log.01Feb25.SiH4.g++.4 @@ -0,0 +1,11 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task + +# Created 2011-01-07 + +# General parameters + +variable sname index SiH4 +log ${sname}.log +log SiH4.log diff --git a/examples/PACKAGES/eff/H/log.01Feb25.h_atom.spe.ang.g++.4 b/examples/PACKAGES/eff/H/log.01Feb25.h_atom.spe.ang.g++.4 new file mode 100644 index 00000000000..5c4369584fc --- /dev/null +++ b/examples/PACKAGES/eff/H/log.01Feb25.h_atom.spe.ang.g++.4 @@ -0,0 +1,95 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index h_atom.ang + +units real +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.h_atom.ang +Reading data file ... + orthogonal box = (-0.529177 -0.529177 -0.529177) to (0.529177 0.529177 0.529177) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 4 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 0.529177249 +pair_coeff * * + +comm_modify vel yes +timestep 0.0001 + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +thermo 1 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press +thermo_modify temp effTemp press effPress + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- EFF package: doi:10.1002/jcc.21637 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.5291772 + ghost atom cutoff = 2.5291772 + binsize = 1.2645886, bins = 1 1 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:1202) +Per MPI rank memory allocation (min/avg/max) = 4.35 | 4.35 | 4.35 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 367.03102 367.03102 0 1882.5288 389.88475 -1905.3825 0 0 29191582 29191582 +Loop time of 2.124e-06 on 4 procs for 0 steps with 4 atoms + +70.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.124e-06 | | |100.00 + +Nlocal: 1 ave 4 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 549 ave 550 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 121.5 ave 486 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 486 +Ave neighs/atom = 121.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/eff/H/log.01Feb25.h_atom.spe.bohr.g++.4 b/examples/PACKAGES/eff/H/log.01Feb25.h_atom.spe.bohr.g++.4 new file mode 100644 index 00000000000..88a63adaf95 --- /dev/null +++ b/examples/PACKAGES/eff/H/log.01Feb25.h_atom.spe.bohr.g++.4 @@ -0,0 +1,94 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index h_atom.bohr + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.h_atom.bohr +Reading data file ... + orthogonal box = (-1 -1 -1) to (1 1 1) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2 atoms + read_data CPU = 0.001 seconds + +pair_style eff/cut 1.0 +pair_coeff * * + +comm_modify vel yes + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +thermo 1 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press +thermo_modify temp effTemp press effPress + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- EFF package: doi:10.1002/jcc.21637 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3 + ghost atom cutoff = 3 + binsize = 1.5, bins = 2 2 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:1202) +Per MPI rank memory allocation (min/avg/max) = 4.301 | 4.301 | 4.301 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -0.095769122 -0.095769122 0 1.5 0 -1.5957691 0 0 0 0 +Loop time of 2.4135e-06 on 4 procs for 0 steps with 2 atoms + +0.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.414e-06 | | |100.00 + +Nlocal: 0.5 ave 2 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 159.5 ave 160 max 158 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 9.25 ave 37 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 37 +Ave neighs/atom = 18.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/eff/H2/log.01Feb25.h2.g++.4 b/examples/PACKAGES/eff/H2/log.01Feb25.h2.g++.4 new file mode 100644 index 00000000000..d008863d04f --- /dev/null +++ b/examples/PACKAGES/eff/H2/log.01Feb25.h2.g++.4 @@ -0,0 +1,381 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index h2 + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.h2 +Reading data file ... + orthogonal box = (0 0 0) to (12.895936 12.895936 12.895936) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 128 atoms + read_data CPU = 0.001 seconds + +pair_style eff/cut 6.447968 pressure/evirials +pair_coeff * * + +comm_modify vel yes + +min_style cg +min_modify line quadratic +minimize 0 1.0e-6 1000 2000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- EFF package: doi:10.1002/jcc.21637 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.447968 + ghost atom cutoff = 8.447968 + binsize = 4.223984, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -25.681592 0 -25.681592 4.1596728e+10 + 43 0 -29.402735 0 -29.402735 5.8094784e+10 +Loop time of 0.00763171 on 4 procs for 43 steps with 128 atoms + +97.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -25.6815917951629 -29.4027346945036 -29.4027347455099 + Force two-norm initial, final = 0.90233034 1.9851971e-07 + Force max component initial, final = 0.10428109 2.0171202e-08 + Final line search alpha, max atom move = 1 2.0171202e-08 + Iterations, force evaluations = 43 49 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0027162 | 0.0036134 | 0.0039713 | 0.9 | 47.35 +Neigh | 4.3664e-05 | 4.9777e-05 | 5.6567e-05 | 0.0 | 0.65 +Comm | 0.0030668 | 0.0034209 | 0.004339 | 0.9 | 44.82 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0005477 | | | 7.18 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 928 ave 928 max 928 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 2416 ave 2579 max 2253 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 9664 +Ave neighs/atom = 75.5 +Neighbor list builds = 1 +Dangerous builds = 0 + +region part block INF 2.0 INF 2.0 INF 5.0 units box +group sub id < 32 +31 atoms in group sub + +compute effTemp all temp/eff +compute effPress all pressure effTemp +compute regionT sub temp/region/eff part + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +thermo 100 +thermo_style custom step etotal pe ke temp press v_press c_regionT +thermo_modify temp effTemp press effPress + +#velocity all create 300.0 4928459 rot yes dist gaussian + +fix 3 all temp/rescale/eff 10 0.0 300.0 0.02 1.0 +fix 1 all nve/eff + +run 10000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.723 | 4.723 | 4.723 Mbytes + Step TotEng PotEng KinEng Temp Press v_press c_regionT + 43 -29.402735 -29.402735 0 0 5.8094784e+10 5.8094784e+10 0 + 100 -29.402222 -29.402734 0.00051174152 1.71 5.811788e+10 5.8115522e+10 0.84298014 + 200 -29.401297 -29.402706 0.0014095337 4.71 5.8200069e+10 5.8193571e+10 2.2642129 + 300 -29.400299 -29.402606 0.0023073258 7.71 5.8313355e+10 5.8302716e+10 3.5188104 + 400 -29.399185 -29.40239 0.003205118 10.71 5.8450303e+10 5.8435537e+10 4.4975076 + 500 -29.397917 -29.40202 0.0041029101 13.71 5.8606915e+10 5.8588085e+10 5.0938111 + 600 -29.396468 -29.401468 0.0050007023 16.71 5.8780191e+10 5.8757458e+10 5.214099 + 700 -29.394823 -29.400721 0.0058984944 19.71 5.8967293e+10 5.8940983e+10 4.7987742 + 800 -29.392986 -29.399782 0.0067962866 22.71 5.9165038e+10 5.9135736e+10 3.8586623 + 900 -29.390985 -29.398679 0.0076940787 25.71 5.936952e+10 5.9338162e+10 2.5267164 + 1000 -29.388873 -29.397465 0.0085918709 28.71 5.9575808e+10 5.9543743e+10 1.1129096 + 1100 -29.386732 -29.396221 0.009489663 31.71 5.9777799e+10 5.9746754e+10 0.12904766 + 1200 -29.38466 -29.395047 0.010387455 34.71 5.9968346e+10 5.9940231e+10 0.23254239 + 1300 -29.382761 -29.394047 0.011285247 37.71 6.0139768e+10 6.0116306e+10 2.0555958 + 1400 -29.381123 -29.393306 0.012183039 40.71 6.0284712e+10 6.0267009e+10 5.9623931 + 1500 -29.379789 -29.39287 0.013080832 43.71 6.0397168e+10 6.0385416e+10 11.867131 + 1600 -29.378749 -29.392728 0.013978624 46.71 6.0473266e+10 6.0466731e+10 19.241519 + 1700 -29.377937 -29.392813 0.014876416 49.71 6.051158e+10 6.0508871e+10 27.309028 + 1800 -29.377239 -29.393013 0.015774208 52.71 6.0512895e+10 6.0512343e+10 35.292057 + 1900 -29.376517 -29.393189 0.016672 55.71 6.0479626e+10 6.0479611e+10 42.576307 + 2000 -29.375623 -29.393193 0.017569792 58.71 6.0415141e+10 6.0414287e+10 48.751559 + 2100 -29.374415 -29.392882 0.018467585 61.71 6.0323201e+10 6.0320436e+10 53.567423 + 2200 -29.372763 -29.392128 0.019365377 64.71 6.0207563e+10 6.0202104e+10 56.859803 + 2300 -29.370562 -29.390825 0.020263169 67.71 6.0071772e+10 6.0063077e+10 58.484447 + 2400 -29.367733 -29.388894 0.021160961 70.71 5.9919081e+10 5.9906793e+10 58.272649 + 2500 -29.36423 -29.386289 0.022058753 73.71 5.9752468e+10 5.9736389e+10 56.015194 + 2600 -29.360049 -29.383005 0.022956545 76.71 5.9574736e+10 5.9554816e+10 51.483979 + 2700 -29.355237 -29.379092 0.023854337 79.71 5.9388664e+10 5.9365044e+10 44.512157 + 2800 -29.349911 -29.374664 0.02475213 82.71 5.9197231e+10 5.9170319e+10 35.165882 + 2900 -29.344268 -29.369918 0.025649922 85.71 5.9003898e+10 5.8974484e+10 24.034217 + 3000 -29.338593 -29.365141 0.026547714 88.71 5.8812903e+10 5.8782274e+10 12.596437 + 3100 -29.333256 -29.360702 0.027445506 91.71 5.8629493e+10 5.8599437e+10 3.4545231 + 3200 -29.328661 -29.357004 0.028343298 94.71 5.8459894e+10 5.8432478e+10 0.016534267 + 3300 -29.325167 -29.354408 0.02924109 97.71 5.8310843e+10 5.828792e+10 5.3243002 + 3400 -29.322991 -29.35313 0.030138882 100.71 5.8188646e+10 5.8171288e+10 20.462635 + 3500 -29.322131 -29.353168 0.031036675 103.71 5.8098076e+10 5.8086277e+10 43.783703 + 3600 -29.322365 -29.3543 0.031934467 106.71 5.8041579e+10 5.8034437e+10 71.730426 + 3700 -29.323314 -29.356147 0.032832259 109.71 5.8019147e+10 5.8015336e+10 100.55288 + 3800 -29.32453 -29.35826 0.033730051 112.71 5.8028749e+10 5.8026989e+10 127.58755 + 3900 -29.325571 -29.360199 0.034627843 115.71 5.8067003e+10 5.8066317e+10 151.55747 + 4000 -29.326051 -29.361577 0.035525635 118.71 5.8129753e+10 5.8129529e+10 172.22883 + 4100 -29.325653 -29.362076 0.036423427 121.71 5.8212438e+10 5.8212365e+10 189.92431 + 4200 -29.324129 -29.36145 0.03732122 124.71 5.8310227e+10 5.8310175e+10 205.15122 + 4300 -29.321298 -29.359517 0.038219012 127.71 5.8417974e+10 5.8417851e+10 218.38021 + 4400 -29.317038 -29.356155 0.039116804 130.71 5.853006e+10 5.8529625e+10 229.92521 + 4500 -29.311285 -29.3513 0.040014596 133.71 5.8640135e+10 5.8638756e+10 239.8628 + 4600 -29.304036 -29.344948 0.040912388 136.71 5.8740796e+10 5.8737084e+10 247.94642 + 4700 -29.295358 -29.337168 0.04181018 139.71 5.8823225e+10 5.8814498e+10 253.48762 + 4800 -29.285407 -29.328115 0.042707973 142.71 5.8876834e+10 5.8858342e+10 255.20199 + 4900 -29.274456 -29.318062 0.043605765 145.71 5.8889029e+10 5.8852994e+10 251.07158 + 5000 -29.262921 -29.307424 0.044503557 148.71 5.8845331e+10 5.8780052e+10 238.3896 + 5100 -29.251383 -29.296784 0.045401349 151.71 5.8730207e+10 5.8619991e+10 214.32208 + 5200 -29.240581 -29.286881 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5.845187e+10 5.7949231e+10 45.014327 + 8800 -29.313622 -29.392241 0.078619658 262.71 5.923839e+10 5.8725125e+10 34.059265 + 8900 -29.307054 -29.386572 0.079517451 265.71 6.0044529e+10 5.9523495e+10 21.822776 + 9000 -29.298773 -29.379188 0.080415243 268.71 6.0863509e+10 6.0340317e+10 10.151211 + 9100 -29.289324 -29.370637 0.081313035 271.71 6.1685216e+10 6.1169112e+10 1.8420489 + 9200 -29.279397 -29.361608 0.082210827 274.71 6.2495436e+10 6.1999812e+10 0.66834686 + 9300 -29.269795 -29.352904 0.083108619 277.71 6.3275527e+10 6.2817393e+10 10.912705 + 9400 -29.261351 -29.345358 0.084006411 280.71 6.400305e+10 6.3600785e+10 36.169722 + 9500 -29.254801 -29.339705 0.084904204 283.71 6.4653796e+10 6.4323113e+10 77.605603 + 9600 -29.250616 -29.336418 0.085801996 286.71 6.520517e+10 6.4954574e+10 132.59334 + 9700 -29.248872 -29.335572 0.086699788 289.71 6.5640092e+10 6.5468097e+10 194.91905 + 9800 -29.249212 -29.33681 0.08759758 292.71 6.59499e+10 6.5845645e+10 256.81628 + 9900 -29.250911 -29.339406 0.088495372 295.71 6.6135085e+10 6.6081884e+10 311.59173 + 10000 -29.253024 -29.342417 0.089393164 298.71 6.6203807e+10 6.6183517e+10 355.23319 + 10043 -29.253759 -29.343588 0.089828702 300.16536 6.6201159e+10 6.6189815e+10 370.38327 +Loop time of 1.04131 on 4 procs for 10000 steps with 128 atoms + +Performance: 829720.937 fs/day, 0.000 hours/fs, 9603.252 timesteps/s, 1.229 Matom-step/s +90.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.43097 | 0.51117 | 0.59532 | 10.4 | 49.09 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.40178 | 0.48688 | 0.56619 | 10.6 | 46.76 +Output | 0.0046624 | 0.0047434 | 0.0049664 | 0.2 | 0.46 +Modify | 0.0074002 | 0.007613 | 0.0078044 | 0.2 | 0.73 +Other | | 0.0309 | | | 2.97 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 928 ave 928 max 928 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 2480 ave 2645 max 2315 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 9920 +Ave neighs/atom = 77.5 +Neighbor list builds = 0 +Dangerous builds = 0 +unfix 3 + +#compute 1 all property/atom spin eradius +#fix 1 all npt/eff temp 3000.0 3000.0 0.1 iso 1e7 1e7 1.0 drag 0.5 +#dump 1 all custom 100 dump.file id type q c_1[1] c_1[2] x y z + +#fix 1 all nve/eff + +run 10000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes + Step TotEng PotEng KinEng Temp Press v_press c_regionT + 10043 -29.253759 -29.343588 0.089828702 300.16536 6.6201159e+10 6.6189815e+10 370.38327 + 10100 -29.253759 -29.344838 0.091079452 304.34478 6.6176296e+10 6.6172538e+10 389.80019 + 10200 -29.253759 -29.345711 0.091951632 307.2592 6.6052925e+10 6.6052773e+10 409.04715 + 10300 -29.253759 -29.344222 0.09046268 302.28382 6.5835973e+10 6.5829924e+10 406.94188 + 10400 -29.253759 -29.339884 0.086124587 287.78795 6.5537696e+10 6.5519727e+10 382.65817 + 10500 -29.253759 -29.33263 0.078870586 263.54848 6.5173326e+10 6.5140691e+10 337.96709 + 10600 -29.253759 -29.32285 0.069091456 230.87122 6.476052e+10 6.4713236e+10 277.25232 + 10700 -29.253759 -29.311365 0.057605907 192.4919 6.4318542e+10 6.4258684e+10 207.17514 + 10800 -29.253759 -29.299325 0.045566125 152.26061 6.3867235e+10 6.379814e+10 136.00177 + 10900 -29.253759 -29.288069 0.034309769 114.64714 6.3425834e+10 6.3351345e+10 72.65992 + 11000 -29.253759 -29.278938 0.025178778 84.135657 6.3011735e+10 6.2935563e+10 25.640652 + 11100 -29.253759 -29.273091 0.01933168 64.597401 6.2639343e+10 6.2564598e+10 1.8969587 + 11200 -29.253759 -29.271337 0.01757805 58.737592 6.2319122e+10 6.224804e+10 5.9017765 + 11300 -29.253759 -29.27402 0.02026083 67.702184 6.2056961e+10 6.1990807e+10 39.010867 + 11400 -29.253759 -29.280964 0.02720461 90.905038 6.1853928e+10 6.1793041e+10 99.231156 + 11500 -29.253759 -29.291496 0.037737065 126.09956 6.1706426e+10 6.1650353e+10 181.43067 + 11600 -29.253759 -29.304538 0.050778773 169.67883 6.1606742e+10 6.1554398e+10 277.95525 + 11700 -29.253759 -29.318745 0.064985916 217.15243 6.1543891e+10 6.1493702e+10 379.55439 + 11800 -29.253759 -29.332682 0.078922995 263.72361 6.1504653e+10 6.1454647e+10 476.47604 + 11900 -29.253759 -29.344999 0.091239641 304.88006 6.1474696e+10 6.1422513e+10 559.5746 + 12000 -29.253759 -29.354586 0.10082711 336.91689 6.1439645e+10 6.1382484e+10 621.28769 + 12100 -29.253759 -29.360694 0.10693515 357.32707 6.1386022e+10 6.1320551e+10 656.36975 + 12200 -29.253759 -29.362996 0.10923714 365.01925 6.1301987e+10 6.1224243e+10 662.31507 + 12300 -29.253759 -29.361599 0.10783979 360.34996 6.1177837e+10 6.1083188e+10 639.45046 + 12400 -29.253759 -29.357 0.10324072 344.98202 6.1006282e+10 6.0889481e+10 590.72007 + 12500 -29.253759 -29.350003 0.096243698 321.60127 6.0782503e+10 6.0637874e+10 521.21754 + 12600 -29.253759 -29.341604 0.087845122 293.53717 6.0504033e+10 6.032581e+10 437.54122 + 12700 -29.253759 -29.332866 0.079107181 264.33907 6.017052e+10 5.995332e+10 347.0566 + 12800 -29.253759 -29.324792 0.071033241 237.35975 5.9783407e+10 5.9522812e+10 257.14865 + 12900 -29.253759 -29.318218 0.064459023 215.3918 5.9345591e+10 5.9038771e+10 174.53724 + 13000 -29.253759 -29.313729 0.059970255 200.39245 5.8861097e+10 5.8507403e+10 104.71393 + 13100 -29.253759 -29.311613 0.057853612 193.31962 5.8334792e+10 5.7936245e+10 51.540581 + 13200 -29.253759 -29.311843 0.05808372 194.08853 5.777218e+10 5.7333762e+10 17.031706 + 13300 -29.253759 -29.314104 0.060345047 201.64482 5.7179263e+10 5.6708972e+10 1.3240561 + 13400 -29.253759 -29.317843 0.064084089 214.13895 5.6562484e+10 5.6071106e+10 2.82093 + 13500 -29.253759 -29.322344 0.068584649 229.17771 5.5928737e+10 5.542933e+10 18.484961 + 13600 -29.253759 -29.326816 0.073057273 244.12312 5.528542e+10 5.4792545e+10 44.242832 + 13700 -29.253759 -29.330492 0.076733214 256.40639 5.4640519e+10 5.4169259e+10 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6.5796723e+10 6.5696949e+10 296.37046 + 17200 -29.253759 -29.325139 0.071380489 238.52009 6.5979662e+10 6.5928378e+10 356.89258 + 17300 -29.253759 -29.3277 0.073941262 247.07699 6.6053264e+10 6.6033329e+10 406.27733 + 17400 -29.253759 -29.329384 0.075624794 252.70257 6.6020907e+10 6.6017081e+10 438.765 + 17500 -29.253759 -29.329232 0.075473164 252.19589 6.5889298e+10 6.5889197e+10 449.9672 + 17600 -29.253759 -29.326547 0.072788435 243.22479 6.5668557e+10 6.566317e+10 437.56505 + 17700 -29.253759 -29.321015 0.067255999 224.73798 6.537209e+10 6.5355863e+10 401.81223 + 17800 -29.253759 -29.312777 0.059017856 197.20998 6.5016192e+10 6.4986737e+10 345.75083 + 17900 -29.253759 -29.302441 0.048681923 162.67214 6.461938e+10 6.4576898e+10 275.07707 + 18000 -29.253759 -29.291021 0.037262252 124.51296 6.4201459e+10 6.4148001e+10 197.63846 + 18100 -29.253759 -29.279814 0.026055453 87.065095 6.3782375e+10 6.3721066e+10 122.59764 + 18200 -29.253759 -29.270228 0.016469061 55.031873 6.3380961e+10 6.3315275e+10 59.354773 + 18300 -29.253759 -29.263585 0.009826229 32.834645 6.3013664e+10 6.2946844e+10 16.367993 + 18400 -29.253759 -29.260935 0.0071761426 23.9793 6.2693422e+10 6.2628079e+10 0.04021999 + 18500 -29.253759 -29.262899 0.0091396789 30.540517 6.2428791e+10 6.2366686e+10 13.840884 + 18600 -29.253759 -29.269574 0.01581463 52.84507 6.2223448e+10 6.2165441e+10 57.800802 + 18700 -29.253759 -29.280514 0.026755117 89.403044 6.2076104e+10 6.2022224e+10 128.46082 + 18800 -29.253759 -29.294786 0.041027472 137.09456 6.1980858e+10 6.1930427e+10 219.28144 + 18900 -29.253759 -29.311091 0.057332365 191.57786 6.1927902e+10 6.1879682e+10 321.44654 + 19000 -29.253759 -29.327932 0.074172828 247.85078 6.1904521e+10 6.1856811e+10 424.935 + 19100 -29.253759 -29.343801 0.090041852 300.87761 6.1896231e+10 6.1846902e+10 519.70032 + 19200 -29.253759 -29.357361 0.10360217 346.18982 6.1887942e+10 6.1834406e+10 596.79434 + 19300 -29.253759 -29.367593 0.11383425 380.38063 6.1865031e+10 6.1804149e+10 649.29447 + 19400 -29.253759 -29.373894 0.12013535 401.43594 6.1814231e+10 6.1742208e+10 672.93539 + 19500 -29.253759 -29.37612 0.12236075 408.87221 6.1724294e+10 6.1636603e+10 666.39687 + 19600 -29.253759 -29.374566 0.12080701 403.68034 6.1586396e+10 6.1477781e+10 631.24827 + 19700 -29.253759 -29.369903 0.11614425 388.09956 6.1394308e+10 6.1258917e+10 571.59167 + 19800 -29.253759 -29.363069 0.10931013 365.26317 6.1144351e+10 6.0976023e+10 493.47418 + 19900 -29.253759 -29.35514 0.10138144 338.76918 6.0835203e+10 6.0627905e+10 404.15587 + 20000 -29.253759 -29.347199 0.093439728 312.23172 6.0467587e+10 6.0215993e+10 311.32317 + 20043 -29.253759 -29.344026 0.090267282 301.63089 6.0292085e+10 6.002012e+10 272.18496 +Loop time of 1.02899 on 4 procs for 10000 steps with 128 atoms + +Performance: 839654.865 fs/day, 0.000 hours/fs, 9718.228 timesteps/s, 1.244 Matom-step/s +91.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.42341 | 0.50618 | 0.59534 | 10.4 | 49.19 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.39233 | 0.48231 | 0.56438 | 10.7 | 46.87 +Output | 0.0047128 | 0.0048033 | 0.0050386 | 0.2 | 0.47 +Modify | 0.0052563 | 0.0055253 | 0.0058241 | 0.3 | 0.54 +Other | | 0.03018 | | | 2.93 + +Nlocal: 32 ave 32 max 32 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 928 ave 928 max 928 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 2416 ave 2582 max 2250 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 9664 +Ave neighs/atom = 75.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/eff/H_plasma/log.01Feb25.h2bulk.npt.g++.4 b/examples/PACKAGES/eff/H_plasma/log.01Feb25.h2bulk.npt.g++.4 new file mode 100644 index 00000000000..cedf813172d --- /dev/null +++ b/examples/PACKAGES/eff/H_plasma/log.01Feb25.h2bulk.npt.g++.4 @@ -0,0 +1,161 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index h2bulk + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.h2bulk +Reading data file ... + orthogonal box = (0 0 0) to (61.255694 61.255694 61.255694) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 13718 atoms + read_data CPU = 0.048 seconds + +pair_style eff/cut 30.627847 +pair_coeff * * + +neigh_modify one 20000 page 200000 + +comm_modify vel yes + +compute effTemp all temp/eff + +thermo 100 +thermo_style custom step pe temp press vol +thermo_modify temp effTemp + +# structure minimization +dump 1 all xyz 1 ${sname}.min.xyz +dump 1 all xyz 1 h2bulk.min.xyz +min_style cg +minimize 0 1.0e-4 1 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- EFF package: doi:10.1002/jcc.21637 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 20000, page size: 200000 + master list distance cutoff = 32.627847 + ghost atom cutoff = 32.627847 + binsize = 16.313924, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 87.11 | 93.61 | 100.1 Mbytes + Step PotEng Temp Press Volume + 0 -2871.4801 0 2.8596879e+10 229847.29 + 1 -2872.8077 0 2.8046824e+10 229847.29 +Loop time of 1.02378 on 4 procs for 1 steps with 13718 atoms + +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2871.48013813359 -2871.48013813359 -2872.8076730722 + Force two-norm initial, final = 5.4264823 5.0563616 + Force max component initial, final = 0.21424475 0.19518835 + Final line search alpha, max atom move = 0.046675588 0.0091105311 + Iterations, force evaluations = 1 1 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.7704 | 0.89228 | 1.0165 | 11.0 | 87.16 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0028288 | 0.12705 | 0.24891 | 29.2 | 12.41 +Output | 0.0037898 | 0.0038794 | 0.0039584 | 0.1 | 0.38 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0005774 | | | 0.06 + +Nlocal: 3429.5 ave 3800 max 3078 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 65600.5 ave 67122 max 64060 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 1.49352e+07 ave 1.64494e+07 max 1.33918e+07 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 59740807 +Ave neighs/atom = 4354.9211 +Neighbor list builds = 0 +Dangerous builds = 0 +undump 1 + +# create initial velocities according to temp, w/out e radial dof +velocity all create 20000.0 4928459 rot yes dist gaussian + +# npt +fix 1 all npt/eff temp 20000.0 20000.0 1.0 iso 1e9 1e9 1.0 +variable density equal 11.2058851*mass(all) +thermo_style custom step pe temp press vol v_density +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:904) +thermo_modify temp effTemp + +dump 2 all xyz 10000 ${sname}.npt.xyz +dump 2 all xyz 10000 h2bulk.npt.xyz +compute 1 all property/atom spin eradius +dump 3 all custom 10000 ${sname}.npt.lammpstrj id type x y z c_1[1] c_1[2] +dump 3 all custom 10000 h2bulk.npt.lammpstrj id type x y z c_1[1] c_1[2] + +thermo 1 +run 10 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 79.61 | 86.11 | 92.6 Mbytes + Step PotEng Temp Press Volume v_density + 1 -2872.8077 40002.916 1.392533e+11 229847.29 154332.61 + 2 -2872.8075 40002.808 1.3925254e+11 229847.72 154332.61 + 3 -2872.8072 40002.493 1.3925022e+11 229849.01 154332.61 + 4 -2872.8068 40001.97 1.3924633e+11 229851.15 154332.61 + 5 -2872.8064 40001.241 1.3924088e+11 229854.15 154332.61 + 6 -2872.8058 40000.304 1.3923386e+11 229858.01 154332.61 + 7 -2872.8052 39999.161 1.3922528e+11 229862.72 154332.61 + 8 -2872.8045 39997.81 1.3921514e+11 229868.29 154332.61 + 9 -2872.8037 39996.253 1.3920343e+11 229874.72 154332.61 + 10 -2872.8028 39994.488 1.3919016e+11 229882.01 154332.61 + 11 -2872.8018 39992.517 1.3917533e+11 229890.15 154332.61 +Loop time of 10.5538 on 4 procs for 10 steps with 13718 atoms + +Performance: 81.866 fs/day, 0.293 hours/fs, 0.948 timesteps/s, 12.998 katom-step/s +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.6596 | 9.2995 | 10.519 | 24.8 | 88.12 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.029706 | 1.2492 | 1.8893 | 67.7 | 11.84 +Output | 0.00056676 | 0.00059312 | 0.00063847 | 0.0 | 0.01 +Modify | 0.0017284 | 0.0019179 | 0.0020891 | 0.4 | 0.02 +Other | | 0.002503 | | | 0.02 + +Nlocal: 3429.5 ave 3800 max 3078 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 65600.5 ave 67122 max 64060 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 1.49356e+07 ave 1.64691e+07 max 1.33702e+07 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 59742327 +Ave neighs/atom = 4355.0319 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +undump 2 +undump 3 +Total wall time: 0:00:14 diff --git a/examples/PACKAGES/eff/H_plasma/log.01Feb25.h2bulk.nve.ang.g++.4 b/examples/PACKAGES/eff/H_plasma/log.01Feb25.h2bulk.nve.ang.g++.4 new file mode 100644 index 00000000000..036da4fa292 --- /dev/null +++ b/examples/PACKAGES/eff/H_plasma/log.01Feb25.h2bulk.nve.ang.g++.4 @@ -0,0 +1,161 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index h2bulk.ang + +units real +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.h2bulk.ang +Reading data file ... + orthogonal box = (0 0 0) to (32.41512 32.41512 32.41512) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 13718 atoms + read_data CPU = 0.039 seconds + +pair_style eff/cut 16.207559818252903 limit/eradius pressure/evirials +pair_coeff * * + +neigh_modify one 10000 page 100000 + +comm_modify vel yes + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable ecoul equal c_energies[3] +variable erres equal c_energies[4] + +thermo 10 +thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres press v_press temp +thermo_modify temp effTemp press effPress flush yes + +# structure minimization +min_style cg +minimize 0 1.0e-4 10 10 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- EFF package: doi:10.1002/jcc.21637 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 10000, page size: 100000 + master list distance cutoff = 18.20756 + ghost atom cutoff = 18.20756 + binsize = 9.1037799, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 99.9 | 106.9 | 113.6 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_ecoul v_erres Press v_press Temp + 0 -1801882.2 -1801882.2 0 1941449.2 111650.99 -3854982.4 0 169191.44 169191.44 0 + 10 -1812982.2 -1812982.2 0 2023531 93131.746 -3929644.9 0 204251.79 204251.79 0 +Loop time of 11.8971 on 4 procs for 10 steps with 13718 atoms + +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max force evaluations + Energy initial, next-to-last, final = + -1801882.20439777 -1811783.39715666 -1812982.21160594 + Force two-norm initial, final = 4976.0965 945.50616 + Force max component initial, final = 134.44103 23.528388 + Final line search alpha, max atom move = 0.0010624281 0.024997221 + Iterations, force evaluations = 10 10 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 9.9682 | 10.823 | 11.655 | 22.1 | 90.97 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.23254 | 1.0651 | 1.9201 | 70.3 | 8.95 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.009102 | | | 0.08 + +Nlocal: 3429.5 ave 3800 max 3078 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 75372.5 ave 75724 max 75002 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 1.74322e+07 ave 1.91106e+07 max 1.57195e+07 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 69728955 +Ave neighs/atom = 5083.0263 +Neighbor list builds = 0 +Dangerous builds = 0 + +timestep 0.001 + +velocity all create 20000.0 4928459 rot yes mom yes dist gaussian + +# nve +fix 1 all nve/eff +#fix 2 all imd 8888 trate 1 unwrap on nowait on + +compute peatom all pe/atom +compute keatom all ke/atom/eff + +dump 2 all xyz 1000 ${sname}.nve.xyz +dump 2 all xyz 1000 h2bulk.ang.nve.xyz +compute 1 all property/atom spin eradius +dump 3 all custom 1000 ${sname}.nve.lammpstrj id type x y z c_1[1] c_1[2] c_peatom c_keatom +dump 3 all custom 1000 h2bulk.ang.nve.lammpstrj id type x y z c_1[1] c_1[2] c_peatom c_keatom + +run 10 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 101 | 105.7 | 110.5 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_ecoul v_erres Press v_press Temp + 10 -995226.78 -1812982.2 817755.43 2023531 93131.746 -3929644.9 0 1301774.2 1301774.2 40002.916 + 20 -995226.78 -1812951.8 817725.06 2023530.9 93136.224 -3929618.9 0 1301757.1 1301757.1 40001.431 +Loop time of 9.29954 on 4 procs for 10 steps with 13718 atoms + +Performance: 0.000 ns/day, 258320.521 hours/ns, 1.075 timesteps/s, 14.751 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.5126 | 8.8333 | 9.1491 | 9.5 | 94.99 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.14252 | 0.45853 | 0.77938 | 41.7 | 4.93 +Output | 0.0046943 | 0.0047097 | 0.0047198 | 0.0 | 0.05 +Modify | 0.00051144 | 0.00055804 | 0.00059726 | 0.0 | 0.01 +Other | | 0.002462 | | | 0.03 + +Nlocal: 3429.5 ave 3610 max 3249 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 75372.5 ave 75553 max 75192 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 1.74471e+07 ave 1.82017e+07 max 1.66315e+07 min +Histogram: 1 0 0 1 0 0 0 1 0 1 + +Total # of neighbors = 69788395 +Ave neighs/atom = 5087.3593 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +#unfix 2 +undump 2 +undump 3 +Total wall time: 0:00:24 diff --git a/examples/PACKAGES/eff/H_plasma/log.01Feb25.h2bulk.nve.g++.4 b/examples/PACKAGES/eff/H_plasma/log.01Feb25.h2bulk.nve.g++.4 new file mode 100644 index 00000000000..7c42570e45b --- /dev/null +++ b/examples/PACKAGES/eff/H_plasma/log.01Feb25.h2bulk.nve.g++.4 @@ -0,0 +1,150 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index h2bulk + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.h2bulk +Reading data file ... + orthogonal box = (0 0 0) to (61.255694 61.255694 61.255694) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 13718 atoms + read_data CPU = 0.036 seconds + +pair_style eff/cut 30.627847 +pair_coeff * * + +neigh_modify one 10000 page 100000 + +comm_modify vel yes + +compute effTemp all temp/eff + +thermo 10 +thermo_style custom step pe temp press +thermo_modify temp effTemp + +# structure minimization +min_style cg +minimize 0 1.0e-4 10 10 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- EFF package: doi:10.1002/jcc.21637 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 10000, page size: 100000 + master list distance cutoff = 32.627847 + ghost atom cutoff = 32.627847 + binsize = 16.313924, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 86.33 | 92.54 | 98.55 Mbytes + Step PotEng Temp Press + 0 -2871.4801 0 2.8596879e+10 + 10 -2882.3401 0 2.1869586e+10 +Loop time of 11.6123 on 4 procs for 10 steps with 13718 atoms + +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max force evaluations + Energy initial, next-to-last, final = + -2871.48013813359 -2881.24844591398 -2882.34005034714 + Force two-norm initial, final = 5.4264823 1.3218657 + Force max component initial, final = 0.21424475 0.025681865 + Final line search alpha, max atom move = 0.4402147 0.011305535 + Iterations, force evaluations = 10 10 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 9.2083 | 10.221 | 11.528 | 31.2 | 88.02 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.07895 | 1.3856 | 2.3982 | 84.8 | 11.93 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.005564 | | | 0.05 + +Nlocal: 3429.5 ave 3800 max 3078 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 65600.5 ave 67122 max 64060 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 1.49352e+07 ave 1.64494e+07 max 1.33918e+07 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 59740807 +Ave neighs/atom = 4354.9211 +Neighbor list builds = 0 +Dangerous builds = 0 + +timestep 0.001 + +velocity all create 20000.0 4928459 rot yes mom yes dist gaussian + +# nve +fix 1 all nve/eff +#fix 2 all imd 8888 trate 1 unwrap on nowait on + +compute peatom all pe/atom +compute keatom all ke/atom/eff + +dump 2 all xyz 1000 ${sname}.nve.xyz +dump 2 all xyz 1000 h2bulk.nve.xyz +compute 1 all property/atom spin eradius +dump 3 all custom 1000 ${sname}.nve.lammpstrj id type x y z c_1[1] c_1[2] c_peatom c_keatom +dump 3 all custom 1000 h2bulk.nve.lammpstrj id type x y z c_1[1] c_1[2] c_peatom c_keatom + +run 10 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 82.52 | 87.21 | 91.69 Mbytes + Step PotEng Temp Press + 10 -2882.3401 40002.916 1.3307606e+11 + 20 -2882.2908 40001.405 1.3306905e+11 +Loop time of 9.25154 on 4 procs for 10 steps with 13718 atoms + +Performance: 93.390 fs/day, 0.257 hours/fs, 1.081 timesteps/s, 14.828 katom-step/s +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.2948 | 8.675 | 8.9946 | 10.1 | 93.77 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.2531 | 0.57292 | 0.9531 | 39.5 | 6.19 +Output | 3.7757e-05 | 5.7819e-05 | 7.5679e-05 | 0.0 | 0.00 +Modify | 0.0005098 | 0.0005357 | 0.00055895 | 0.0 | 0.01 +Other | | 0.002988 | | | 0.03 + +Nlocal: 3429.5 ave 3610 max 3249 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 65600.5 ave 66951 max 64250 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 1.49409e+07 ave 1.56765e+07 max 1.41457e+07 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 59763523 +Ave neighs/atom = 4356.577 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +#unfix 2 +undump 2 +undump 3 +Total wall time: 0:00:23 diff --git a/examples/PACKAGES/eff/Li-dendritic/log.01Feb25.Li-dendritic.min.g++.4 b/examples/PACKAGES/eff/Li-dendritic/log.01Feb25.Li-dendritic.min.g++.4 new file mode 100644 index 00000000000..3bc74f238d1 --- /dev/null +++ b/examples/PACKAGES/eff/Li-dendritic/log.01Feb25.Li-dendritic.min.g++.4 @@ -0,0 +1,111 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index Li-dendritic + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.Li-dendritic +Reading data file ... + orthogonal box = (0 0 0) to (100.224 100.224 100.224) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3456 atoms + read_data CPU = 0.023 seconds +#read_restart ${sname}.min.restart2 + +pair_style eff/cut 50.112 +pair_coeff * * + +comm_modify vel yes + +compute effTemp all temp/eff + +thermo 10 +thermo_style custom step etotal pe ke temp press +thermo_modify temp effTemp + +compute 1 all property/atom spin eradius +dump 1 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z +dump 1 all custom 10 Li-dendritic.min.lammpstrj id type q c_1[1] c_1[2] x y z +dump 2 all xyz 10 ${sname}.min.xyz +dump 2 all xyz 10 Li-dendritic.min.xyz + +restart 10 ${sname}.nve.restart1 ${sname}.nve.restart2 +restart 10 Li-dendritic.nve.restart1 ${sname}.nve.restart2 +restart 10 Li-dendritic.nve.restart1 Li-dendritic.nve.restart2 + +#min_style cg +#min_modify line quadratic dmax 2.0 +#minimize 0.0 1.0e-5 10000 100000 + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all nve/eff + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- EFF package: doi:10.1002/jcc.21637 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 52.112 + ghost atom cutoff = 52.112 + binsize = 26.056, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.4 | 11.59 | 11.78 Mbytes + Step TotEng PotEng KinEng Temp Press + 0 -5167.408 -5172.3316 4.9236061 1201.0429 -1.5761339e+09 + 10 -5167.408 -5172.3292 4.9211748 1200.4498 -1.5762759e+09 + 20 -5167.408 -5172.3219 4.9139105 1198.6778 -1.5767007e+09 + 30 -5167.408 -5172.3099 4.9019017 1195.7484 -1.5774041e+09 + 40 -5167.408 -5172.2933 4.885295 1191.6974 -1.5783794e+09 + 50 -5167.408 -5172.2723 4.8642936 1186.5744 -1.5796171e+09 + 60 -5167.408 -5172.2471 4.839155 1180.4422 -1.5811053e+09 + 70 -5167.408 -5172.2182 4.8101883 1173.3762 -1.5828297e+09 + 80 -5167.408 -5172.1857 4.7777514 1165.4637 -1.5847737e+09 + 90 -5167.408 -5172.1502 4.7422469 1156.8029 -1.5869184e+09 + 100 -5167.408 -5172.1121 4.7041183 1147.502 -1.5892434e+09 +Loop time of 9.14099 on 4 procs for 100 steps with 3456 atoms + +Performance: 945.193 fs/day, 0.025 hours/fs, 10.940 timesteps/s, 37.808 katom-step/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.0683 | 7.7216 | 8.7585 | 22.7 | 84.47 +Neigh | 0.24686 | 0.25299 | 0.2618 | 1.2 | 2.77 +Comm | 0.079533 | 1.1252 | 1.784 | 60.0 | 12.31 +Output | 0.035036 | 0.03505 | 0.03506 | 0.0 | 0.38 +Modify | 0.0014139 | 0.0014999 | 0.0015446 | 0.1 | 0.02 +Other | | 0.004642 | | | 0.05 + +Nlocal: 864 ave 888 max 851 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Nghost: 17185 ave 17198 max 17161 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Neighs: 890568 ave 965810 max 799750 min +Histogram: 1 0 0 0 0 1 1 0 0 1 + +Total # of neighbors = 3562272 +Ave neighs/atom = 1030.75 +Neighbor list builds = 10 +Dangerous builds = 0 +Total wall time: 0:00:09 diff --git a/examples/PACKAGES/eff/Li-dendritic/log.01Feb25.Li-dendritic.nvt.g++.4 b/examples/PACKAGES/eff/Li-dendritic/log.01Feb25.Li-dendritic.nvt.g++.4 new file mode 100644 index 00000000000..15d3976669e --- /dev/null +++ b/examples/PACKAGES/eff/Li-dendritic/log.01Feb25.Li-dendritic.nvt.g++.4 @@ -0,0 +1,178 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index Li-dendritic + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.Li-dendritic +Reading data file ... + orthogonal box = (0 0 0) to (100.224 100.224 100.224) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3456 atoms + read_data CPU = 0.016 seconds +#read_restart ${sname}.min.restart + +pair_style eff/cut 50.112 +pair_coeff * * + +comm_modify vel yes + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +thermo 10 +thermo_style custom step pe temp press +thermo_modify temp effTemp press effPress + +print "Starting minimizer" +Starting minimizer +min_style cg + +compute 1 all property/atom spin eradius +#dump 1 all custom 100 ${sname}.min.lammpstrj id type x y z q c_1[1] c_1[2] +#dump 2 all xyz 100 ${sname}.min.xyz +min_modify line quadratic dmax 0.05 +minimize 0 1.0e-7 100 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- EFF package: doi:10.1002/jcc.21637 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 52.112 + ghost atom cutoff = 52.112 + binsize = 26.056, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 14.88 | 15.07 | 15.26 Mbytes + Step PotEng Temp Press + 0 -5172.3316 0 -1.6720594e+09 + 10 -5199.5494 0 -1.6721099e+09 + 20 -5220.9343 0 -1.6720299e+09 + 30 -5238.4037 0 -1.6694987e+09 + 40 -5252.5928 0 -1.6515154e+09 + 50 -5263.7845 0 -1.5851579e+09 + 60 -5271.8051 0 -1.4304709e+09 + 70 -5275.1692 0 -1.2764647e+09 + 80 -5276.9804 0 -1.1135845e+09 + 87 -5277.5186 0 -1.0157231e+09 +Loop time of 9.1237 on 4 procs for 87 steps with 3456 atoms + +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max force evaluations + Energy initial, next-to-last, final = + -5172.33158699748 -5277.50851484438 -5277.51857905665 + Force two-norm initial, final = 10.47944 0.61719987 + Force max component initial, final = 0.33333431 0.020508985 + Final line search alpha, max atom move = 0.48148149 0.0098746969 + Iterations, force evaluations = 87 101 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.2296 | 8.0451 | 8.9943 | 23.5 | 88.18 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.11943 | 1.0682 | 1.8834 | 64.3 | 11.71 +Output | 0.00021247 | 0.00022521 | 0.00026234 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.01011 | | | 0.11 + +Nlocal: 864 ave 864 max 864 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 17185 ave 17185 max 17185 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 890568 ave 968400 max 812736 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 3562272 +Ave neighs/atom = 1030.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +write_restart ${sname}.min.restart +write_restart Li-dendritic.min.restart +System init for write_restart ... +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule + +#undump 1 +#undump 2 + +# NVT +reset_timestep 0 +timestep 0.005 + +print "Starting nvt" +Starting nvt +fix 1 all nvt/eff temp 300.0 300.0 0.1 +dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2] +dump 1 all custom 100 Li-dendritic.nvt.lammpstrj id type x y z c_1[1] c_1[2] +dump 2 all xyz 100 ${sname}.nvt.xyz +dump 2 all xyz 100 Li-dendritic.nvt.xyz +restart 100 ${sname}.nvt.restart1 ${sname}.nvt.restart2 +restart 100 Li-dendritic.nvt.restart1 ${sname}.nvt.restart2 +restart 100 Li-dendritic.nvt.restart1 Li-dendritic.nvt.restart2 + +run 100 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 11.9 | 12.09 | 12.28 Mbytes + Step PotEng Temp Press + 0 -5277.5186 0 -1.0157231e+09 + 10 -5277.5187 0.028803274 -1.0157155e+09 + 20 -5277.519 0.12372272 -1.0156917e+09 + 30 -5277.5195 0.29618333 -1.0156507e+09 + 40 -5277.5201 0.55263617 -1.0155924e+09 + 50 -5277.5206 0.8932531 -1.0155176e+09 + 60 -5277.521 1.3127021 -1.015428e+09 + 70 -5277.5211 1.8037418 -1.0153251e+09 + 80 -5277.5208 2.3644081 -1.0152094e+09 + 90 -5277.52 3.0093875 -1.0150781e+09 + 100 -5277.5187 3.7858675 -1.0149239e+09 +Loop time of 8.47644 on 4 procs for 100 steps with 3456 atoms + +Performance: 5096.477 fs/day, 0.005 hours/fs, 11.797 timesteps/s, 40.772 katom-step/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.8234 | 7.537 | 8.2853 | 24.1 | 88.92 +Neigh | 0.023585 | 0.024246 | 0.024867 | 0.4 | 0.29 +Comm | 0.15595 | 0.90456 | 1.6184 | 69.6 | 10.67 +Output | 0.0032476 | 0.0032612 | 0.0032984 | 0.0 | 0.04 +Modify | 0.0036078 | 0.0037554 | 0.0039448 | 0.2 | 0.04 +Other | | 0.003634 | | | 0.04 + +Nlocal: 864 ave 881 max 834 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 17185 ave 17215 max 17168 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Neighs: 890568 ave 976912 max 789323 min +Histogram: 1 0 0 0 1 0 1 0 0 1 + +Total # of neighbors = 3562272 +Ave neighs/atom = 1030.75 +Neighbor list builds = 1 +Dangerous builds = 0 + +undump 1 +undump 2 + +Total wall time: 0:00:17 diff --git a/examples/PACKAGES/eff/Li-solid/log.01Feb25.Li.ang.g++.4 b/examples/PACKAGES/eff/Li-solid/log.01Feb25.Li.ang.g++.4 new file mode 100644 index 00000000000..edf65a87b39 --- /dev/null +++ b/examples/PACKAGES/eff/Li-solid/log.01Feb25.Li.ang.g++.4 @@ -0,0 +1,155 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index Li.ang + +units real +newton on +boundary p p p +dielectric 1.0 + +atom_style electron + +read_data data.${sname} +read_data data.Li.ang +Reading data file ... + orthogonal box = (0 0 0) to (22.098442 22.098442 22.098442) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2000 atoms + read_data CPU = 0.014 seconds +#read_restart ${sname}.min.restart + +pair_style eff/cut 11.049221 limit/eradius pressure/evirials +pair_coeff * * + +comm_modify vel yes + +neigh_modify one 2000 page 20000 + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable ecoul equal c_energies[3] +variable erres equal c_energies[4] + +thermo 100 +thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres press v_press temp +thermo_modify temp effTemp press effPress flush yes + +#min_style cg +#minimize 0 1e-6 100 1000 +#write_restart ${sname}.min.restart + +timestep 0.005 + +velocity all create 10.0 4928459 rot yes mom yes dist gaussian +fix 0 all temp/rescale/eff 1 10.0 3000.0 0.05 1.0 +#fix 0 all langevin/eff 3000.0 3000.0 10.0 699483 +fix 1 all nve/eff + +run 200 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- EFF package: doi:10.1002/jcc.21637 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 20000 + master list distance cutoff = 13.049221 + ghost atom cutoff = 13.049221 + binsize = 6.5246105, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.772 | 6.887 | 7.001 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_ecoul v_erres Press v_press Temp + 0 -1934872.7 -1934932.3 59.586393 1973239.1 9338.8528 -3917510.2 0 119790.47 119790.47 40.06012 + 100 -1932300.8 -1934539.4 2238.5734 1864086.1 9857.8379 -3808483.3 0 -100104.15 -105089 1505 + 200 -1929809.8 -1934272.1 4462.2726 1834011.6 10753.334 -3779037 0 -151616.13 -158905.6 3000 +Loop time of 6.61662 on 4 procs for 200 steps with 2000 atoms + +Performance: 0.013 ns/day, 1837.949 hours/ns, 30.227 timesteps/s, 60.454 katom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.572 | 5.9389 | 6.2372 | 9.8 | 89.76 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.37051 | 0.66886 | 1.0359 | 29.2 | 10.11 +Output | 0.00076947 | 0.00078111 | 0.00081552 | 0.0 | 0.01 +Modify | 0.0035517 | 0.0038042 | 0.0040517 | 0.4 | 0.06 +Other | | 0.004249 | | | 0.06 + +Nlocal: 500 ave 500 max 500 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 10252 ave 10252 max 10252 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 424625 ave 448237 max 400021 min +Histogram: 1 0 1 0 0 0 0 1 0 1 + +Total # of neighbors = 1698500 +Ave neighs/atom = 849.25 +Neighbor list builds = 0 +Dangerous builds = 0 +unfix 0 +unfix 1 + +fix 1 all nvt/eff temp 3000.0 3000.0 100.0 +compute 1 all property/atom spin eradius ervel +dump 1 all custom 500 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z vx vy vz c_1[3] +dump 1 all custom 500 Li.ang.nvt.lammpstrj id type q c_1[1] c_1[2] x y z vx vy vz c_1[3] + +run 500 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 7.522 | 7.656 | 7.751 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_ecoul v_erres Press v_press Temp + 200 -1929809.8 -1934272.1 4462.2726 1834011.6 10753.334 -3779037 0 -151616.13 -158905.6 3000 + 300 -1929902.8 -1934223.4 4320.5724 2031898.3 11427.685 -3977549.4 0 268725.75 262717.84 2904.7345 + 400 -1929360.3 -1935088.8 5728.4403 1850892.1 13473.172 -3799454 0 -105609.57 -118457.31 3851.2485 + 500 -1929066.1 -1935648.1 6581.9291 1901305.5 14887.365 -3851840.9 0 7045.2102 -9644.887 4425.0518 + 600 -1929593.6 -1934406.5 4812.986 2003446.8 16194.971 -3954048.4 0 221662.39 211620.13 3235.7857 + 700 -1930061.3 -1933572.3 3510.9499 1811788.7 18436.004 -3763797 0 -182749.21 -186750.23 2360.4227 +Loop time of 16.6082 on 4 procs for 500 steps with 2000 atoms + +Performance: 0.013 ns/day, 1845.351 hours/ns, 30.106 timesteps/s, 60.211 katom-step/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 12.79 | 14.632 | 16.232 | 32.8 | 88.10 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.35155 | 1.9504 | 3.7924 | 89.8 | 11.74 +Output | 0.0034195 | 0.0035878 | 0.0038027 | 0.3 | 0.02 +Modify | 0.01108 | 0.011237 | 0.0114 | 0.1 | 0.07 +Other | | 0.01046 | | | 0.06 + +Nlocal: 500 ave 520 max 480 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 10252 ave 10272 max 10232 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 426287 ave 457559 max 396571 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 1705148 +Ave neighs/atom = 852.574 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:23 diff --git a/examples/PACKAGES/eff/Li-solid/log.01Feb25.Li.bohr.g++.4 b/examples/PACKAGES/eff/Li-solid/log.01Feb25.Li.bohr.g++.4 new file mode 100644 index 00000000000..5dd34628c1e --- /dev/null +++ b/examples/PACKAGES/eff/Li-solid/log.01Feb25.Li.bohr.g++.4 @@ -0,0 +1,166 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +variable sname index Li.bohr + +units electron +newton off +boundary p p p +dielectric 1.0 + +atom_style electron + +read_data data.${sname} +read_data data.Li.bohr +Reading data file ... + orthogonal box = (0 0 0) to (41.76 41.76 41.76) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 2000 atoms + read_data CPU = 0.006 seconds + +pair_style eff/cut 20.88 limit/eradius pressure/evirials +pair_coeff * * + +comm_modify vel yes + +neigh_modify one 2000 page 20000 + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +thermo 10 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain press v_press temp +thermo_modify temp effTemp press effPress + +min_style cg +minimize 0 1e-6 100 200 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- EFF package: doi:10.1002/jcc.21637 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 20000 + master list distance cutoff = 22.88 + ghost atom cutoff = 22.88 + binsize = 11.44, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton off + pair build: half/bin/atomonly/newtoff + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.51 | 9.51 | 9.51 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Press v_press Temp + 0 -3083.509 -3083.509 0 3144.5578 14.882406 -6242.9492 0 1.2112606e+10 1.2112606e+10 0 + 10 -3085.4657 -3085.4657 0 3062.6201 21.113244 -6169.199 0 1.797769e+09 1.797769e+09 0 + 20 -3085.9152 -3085.9152 0 3063.3218 21.843788 -6171.0808 0 1.9306772e+09 1.9306772e+09 0 + 30 -3086.103 -3086.103 0 3065.4937 21.7953 -6173.392 0 2.1693045e+09 2.1693045e+09 0 + 40 -3086.2065 -3086.2065 0 3062.3955 22.002457 -6170.6045 0 1.7527596e+09 1.7527596e+09 0 + 50 -3086.2558 -3086.2558 0 3059.7162 22.165243 -6168.1372 0 1.4005967e+09 1.4005967e+09 0 + 60 -3086.2823 -3086.2823 0 3061.7509 22.016476 -6170.0497 0 1.6419693e+09 1.6419693e+09 0 + 70 -3086.3068 -3086.3068 0 3063.1496 22.125331 -6171.5817 0 1.8371954e+09 1.8371954e+09 0 + 80 -3086.3286 -3086.3286 0 3063.4058 22.112083 -6171.8465 0 1.8595352e+09 1.8595352e+09 0 + 90 -3086.342 -3086.342 0 3062.6876 22.145517 -6171.1752 0 1.761838e+09 1.761838e+09 0 + 100 -3086.3493 -3086.3493 0 3061.4985 22.1758 -6170.0236 0 1.6034889e+09 1.6034889e+09 0 +Loop time of 9.51021 on 4 procs for 100 steps with 2000 atoms + +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -3083.5089570212 -3086.34842671529 -3086.34926128553 + Force two-norm initial, final = 3.4238461 0.15353209 + Force max component initial, final = 0.15119069 0.017560878 + Final line search alpha, max atom move = 0.75419179 0.01324427 + Iterations, force evaluations = 100 191 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.8842 | 9.0722 | 9.2808 | 5.4 | 95.39 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.04463 | 0.04473 | 0.04481 | 0.0 | 0.47 +Output | 0.00071317 | 0.00073223 | 0.0007793 | 0.0 | 0.01 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.3926 | | | 4.13 + +Nlocal: 500 ave 500 max 500 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 10252 ave 10252 max 10252 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 648158 ave 648158 max 648158 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2592632 +Ave neighs/atom = 1296.316 +Neighbor list builds = 0 +Dangerous builds = 0 + +fix 0 all temp/rescale/eff 1 0.0 3000.0 0.02 0.5 + +fix 1 all npt/eff temp 3000.0 3000.0 0.1 iso 1e7 1e7 1.0 + +compute 1 all property/atom spin eradius +dump 1 all custom 100 ${sname}.spe.lammpstrj id type q c_1[1] c_1[2] x y z +dump 1 all custom 100 Li.bohr.spe.lammpstrj id type q c_1[1] c_1[2] x y z + +run 100 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 8.76 | 8.76 | 8.76 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Press v_press Temp + 100 -3086.3493 -3086.3493 0 3061.4985 22.1758 -6170.0236 0 1.6034889e+09 1.6034889e+09 0 + 110 -3085.709 -3086.35 0.64098668 3062.5195 22.168933 -6171.0384 0 1.9130428e+09 1.8610249e+09 270.41729 + 120 -3084.995 -3086.3497 1.3546418 3064.69 22.151949 -6173.1916 0 2.3968054e+09 2.2869572e+09 571.49172 + 130 -3084.2774 -3086.3449 2.0675114 3067.5683 22.125927 -6176.0391 0 2.9762332e+09 2.8088108e+09 872.23471 + 140 -3083.5543 -3086.3327 2.7783319 3071.0091 22.090343 -6179.4321 0 3.6318905e+09 3.4073653e+09 1172.1133 + 150 -3082.8209 -3086.3101 3.4891918 3074.9323 22.044189 -6183.2866 0 4.3538347e+09 4.0726292e+09 1472.0085 + 160 -3082.0735 -3086.274 4.2005492 3079.2855 21.986186 -6187.5458 0 5.1353281e+09 4.7979569e+09 1772.1135 + 170 -3081.3099 -3086.2215 4.911672 3084.0302 21.914874 -6192.1667 0 5.9710184e+09 5.5781934e+09 2072.1196 + 180 -3080.5276 -3086.1495 5.6218934 3089.1358 21.828679 -6197.1139 0 6.8564778e+09 6.4091119e+09 2371.7454 + 190 -3079.7237 -3086.0546 6.330928 3094.5768 21.725972 -6202.3574 0 7.787914e+09 7.2871001e+09 2670.8705 + 200 -3078.895 -3085.9337 7.0387107 3100.3318 21.605131 -6207.8707 0 8.7619059e+09 8.2089091e+09 2969.4675 +Loop time of 5.34836 on 4 procs for 100 steps with 2000 atoms + +Performance: 1615.450 fs/day, 0.015 hours/fs, 18.697 timesteps/s, 37.395 katom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.8621 | 5.065 | 5.2272 | 5.9 | 94.70 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.02486 | 0.025085 | 0.025316 | 0.1 | 0.47 +Output | 0.0016755 | 0.0018282 | 0.0019368 | 0.2 | 0.03 +Modify | 0.092978 | 0.25534 | 0.4584 | 26.2 | 4.77 +Other | | 0.00111 | | | 0.02 + +Nlocal: 500 ave 518 max 484 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Nghost: 10252 ave 10268 max 10234 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 621113 ave 642857 max 604509 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 2484453 +Ave neighs/atom = 1242.2265 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:15 diff --git a/examples/PACKAGES/eff/fixed-core/C2H6/log.01Feb25.C2H6fc.ang.g++.4 b/examples/PACKAGES/eff/fixed-core/C2H6/log.01Feb25.C2H6fc.ang.g++.4 new file mode 100644 index 00000000000..779f79726c4 --- /dev/null +++ b/examples/PACKAGES/eff/fixed-core/C2H6/log.01Feb25.C2H6fc.ang.g++.4 @@ -0,0 +1,1165 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task + +# Created 2010-12-13 + +# General parameters + +variable sname index C2H6fc.ang + +units real +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.C2H6fc.ang +Reading data file ... + orthogonal box = (-529.17725 -529.17725 -529.17725) to (529.17725 529.17725 529.17725) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 22 atoms + read_data CPU = 0.001 seconds + +pair_style eff/cut 529.177249 +pair_coeff * * + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +comm_modify vel yes + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +thermo 100 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press +thermo_modify temp effTemp press effPress + +# Minimization + +min_style cg +dump 1 all xyz 100 ${sname}.min.xyz +dump 1 all xyz 100 C2H6fc.ang.min.xyz +compute 1 all property/atom spin eradius erforce +dump 2 all custom 100 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 2 all custom 100 C2H6fc.ang.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 3 all custom 100 data.${sname}.restart id type q c_1[1] c_1[2] x y z +dump 3 all custom 100 data.C2H6fc.ang.restart id type q c_1[1] c_1[2] x y z +min_modify line quadratic +minimize 0 1e-6 1000 2000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- EFF package: doi:10.1002/jcc.21637 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 531.17725 + ghost atom cutoff = 531.17725 + binsize = 265.58862, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.129 | 6.129 | 6.129 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -42170.096 -42170.096 0 40905.668 1266.6656 -84342.43 0 0 0.00015006376 0.00015006376 + 63 -42170.131 -42170.131 0 40904.925 1264.1249 -84339.181 0 0 1.3303488e-11 1.3303488e-11 +Loop time of 0.0027885 on 4 procs for 63 steps with 22 atoms + +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -42170.0963215202 -42170.130962762 -42170.130962762 + Force two-norm initial, final = 11.287758 4.0839932e-07 + Force max component initial, final = 7.4454037 1.4098828e-07 + Final line search alpha, max atom move = 1 1.4098828e-07 + Iterations, force evaluations = 63 126 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00016071 | 0.00090768 | 0.0013576 | 0.0 | 32.55 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00060626 | 0.0010874 | 0.0018395 | 1.5 | 39.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0007934 | | | 28.45 + +Nlocal: 5.5 ave 9 max 3 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 16.5 ave 19 max 13 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 57.75 ave 102 max 12 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 0 +Dangerous builds = 0 + +undump 1 +undump 2 +undump 3 + +# Equilibrate at 5000K +velocity all create 1.0 4928459 rot yes mom yes dist gaussian + +timestep 0.001 + +fix 1 all nvt/eff temp 1.0 10000.0 1.0 +dump 2 all custom 100 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 2 all custom 100 C2H6fc.ang.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] + +run 100000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.738 | 5.738 | 5.738 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 63 -42170.068 -42170.131 0.062597011 40904.925 1264.1249 -84339.181 0 3 2.4137671e-06 2.4137671e-06 + 100 -42170.067 -42170.103 0.036304024 40904.662 1264.0944 -84338.859 0 1.7398925 1.7626732e-06 1.5641802e-06 + 200 -42170.067 -42170.106 0.038620361 40904.865 1264.2013 -84339.172 0 1.8509044 9.8835209e-06 9.8060413e-06 + 300 -42170.066 -42170.104 0.037689794 40905.324 1264.1453 -84339.574 0 1.8063064 -2.7465113e-06 -2.8017469e-06 + 400 -42170.065 -42170.106 0.040831878 40904.833 1264.2602 -84339.198 0 1.9568927 1.8058897e-05 1.802875e-05 + 500 -42170.061 -42170.106 0.045124125 40904.979 1263.9711 -84339.057 0 2.1626013 -1.291499e-05 -1.3009875e-05 + 600 -42170.057 -42170.104 0.046744624 40904.876 1264.2833 -84339.263 0 2.2402647 2.1421469e-05 2.1339201e-05 + 700 -42170.052 -42170.101 0.049440105 40905.514 1264.1392 -84339.754 0 2.3694473 -3.6172258e-06 -3.6851774e-06 + 800 -42170.045 -42170.104 0.059182631 40904.95 1264.2644 -84339.318 0 2.8363637 1.9496065e-05 1.9326042e-05 + 900 -42170.038 -42170.102 0.06361804 40904.897 1264.0658 -84339.065 0 3.0489334 1.9207287e-06 1.8362044e-06 + 1000 -42170.031 -42170.105 0.074254806 40905.248 1264.1233 -84339.476 0 3.5587069 3.7288659e-06 3.6833987e-06 + 1100 -42170.023 -42170.101 0.077561321 40905.391 1264.3363 -84339.828 0 3.7171737 2.2533654e-05 2.247425e-05 + 1200 -42170.014 -42170.1 0.085599928 40905.249 1264.1053 -84339.454 0 4.1024288 2.3481205e-06 2.0934928e-06 + 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-83961.449 0 10345.024 0.0053354869 0.0044601242 + 97100 -41810.541 -42040.68 230.13905 40538.11 1288.3153 -83867.105 0 11029.554 0.00743494 0.0064907449 + 97200 -41805.726 -42042.335 236.60945 40560.16 1287.2464 -83889.742 0 11339.652 0.0073236661 0.0067362555 + 97300 -41796.635 -42035.442 238.80764 40653.963 1363.5912 -84052.996 0 11445.002 0.012087745 0.011511875 + 97400 -41783.676 -42032.116 248.44038 40661.775 1394.7359 -84088.628 0 11906.657 0.016499992 0.015532646 + 97500 -41773.317 -42026.924 253.60759 40795.798 1291.0185 -84113.741 0 12154.299 0.004260455 0.0033479782 + 97600 -41762.587 -42018.724 256.13648 40713.428 1388.5126 -84120.665 0 12275.497 0.015754103 0.015052093 + 97700 -41747.287 -42023.867 276.57987 40880.972 1324.985 -84229.824 0 13255.259 0.007099444 0.0062368306 + 97800 -41731.909 -42020.254 288.34475 40777.827 1436.1914 -84234.273 0 13819.098 0.021716997 0.020957181 + 97900 -41715.041 -42019.917 304.87562 40837.873 1395.3072 -84253.097 0 14611.35 0.017474976 0.01700342 + 98000 -41691.609 -42010.573 318.96459 40864.007 1408.6889 -84283.269 0 15286.573 0.018691414 0.018079804 + 98100 -41666.327 -42011.653 345.32591 40801.454 1449.8251 -84262.932 0 16549.955 0.026849055 0.026144357 + 98200 -41636.945 -42007.353 370.40805 40984.498 1314.9207 -84306.772 0 17752.032 0.012600363 0.011493127 + 98300 -41610.134 -41994.589 384.45496 40863.133 1529.8708 -84387.593 0 18425.239 0.034103709 0.032819409 + 98400 -41585.222 -41979.072 393.84966 40915.41 1590.6935 -84485.175 0 18875.486 0.039287805 0.037833948 + 98500 -41568.157 -41959.24 391.08325 41192.98 1421.4275 -84573.647 0 18742.904 0.019253058 0.018042111 + 98600 -41555.678 -41949.289 393.61053 40877.917 1596.8765 -84424.082 0 18864.025 0.042681838 0.041589609 + 98700 -41551.375 -41930.691 379.31612 41161.904 1494.0639 -84586.659 0 18178.957 0.025994549 0.025199189 + 98800 -41552.078 -41926.163 374.0851 40985.482 1598.0363 -84509.682 0 17928.257 0.039081569 0.038480442 + 98900 -41553.567 -41918.193 364.62631 41064.497 1595.1688 -84577.859 0 17474.939 0.038422369 0.037445529 + 99000 -41565.021 -41898.346 333.32571 41179.728 1612.1411 -84690.216 0 15974.838 0.035789475 0.035005111 + 99100 -41573.664 -41896.931 323.26624 41111.514 1631.5279 -84639.972 0 15492.732 0.039412023 0.037928214 + 99200 -41591.855 -41875.781 283.92528 41187.928 1586.2683 -84649.977 0 13607.292 0.032333693 0.031060064 + 99300 -41616.372 -41865.438 249.06556 41087.217 1664.5301 -84617.185 0 11936.619 0.04076984 0.040170618 + 99400 -41631.919 -41864.873 232.95441 41460.819 1548.7059 -84874.398 0 11164.482 0.020753639 0.019911313 + 99500 -41648.826 -41847.957 199.13038 41187.03 1681.9848 -84716.971 0 9543.4451 0.038252549 0.037325557 + 99600 -41664.035 -41845.398 181.36217 41178.921 1697.1604 -84721.479 0 8691.893 0.036720607 0.035883276 + 99700 -41677.025 -41846.393 169.36835 41147.786 1725.014 -84719.193 0 8117.0818 0.039921921 0.03903011 + 99800 -41689.719 -41837.107 147.38787 41210.236 1733.4169 -84780.76 0 7063.6539 0.038629952 0.038022291 + 99900 -41693.404 -41842.056 148.65183 41172.458 1560.4808 -84574.995 0 7124.2299 0.023409382 0.022236427 + 100000 -41705.967 -41842.625 136.65819 40989.276 1604.9706 -84436.872 0 6549.4271 0.031500861 0.030946628 + 100063 -41708.159 -41849.489 141.33048 41290.168 1699.9973 -84839.654 0 6773.3496 0.033308245 0.032607517 +Loop time of 1.73627 on 4 procs for 100000 steps with 22 atoms + +Performance: 4.976 ns/day, 4.823 hours/ns, 57594.664 timesteps/s, 1.267 Matom-step/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.33757 | 0.64947 | 0.9925 | 32.4 | 37.41 +Neigh | 5.699e-06 | 7.4185e-06 | 8.835e-06 | 0.0 | 0.00 +Comm | 0.38116 | 0.74319 | 1.0526 | 31.3 | 42.80 +Output | 0.054329 | 0.056987 | 0.061816 | 1.2 | 3.28 +Modify | 0.1315 | 0.14681 | 0.16646 | 3.3 | 8.46 +Other | | 0.1398 | | | 8.05 + +Nlocal: 5.5 ave 6 max 5 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 16.5 ave 17 max 16 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 57.75 ave 96 max 15 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 3 +Dangerous builds = 0 + +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/eff/fixed-core/C2H6/log.01Feb25.C2H6fc.bohr.g++.4 b/examples/PACKAGES/eff/fixed-core/C2H6/log.01Feb25.C2H6fc.bohr.g++.4 new file mode 100644 index 00000000000..925bb99a236 --- /dev/null +++ b/examples/PACKAGES/eff/fixed-core/C2H6/log.01Feb25.C2H6fc.bohr.g++.4 @@ -0,0 +1,158 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task + +# Created 2010-12-13 + +# General parameters + +variable sname index C2H6fc.bohr + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.C2H6fc.bohr +Reading data file ... + orthogonal box = (-1000 -1000 -1000) to (1000 1000 1000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 22 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 1000.0 +pair_coeff * * + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +comm_modify vel yes + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press +thermo_modify temp effTemp press effPress + +# Minimization + +min_style cg +dump 1 all xyz 10 ${sname}.min.xyz +dump 1 all xyz 10 C2H6fc.bohr.min.xyz +compute 1 all property/atom spin eradius erforce +dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 2 all custom 10 C2H6fc.bohr.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 3 all custom 10 data.${sname}.restart id type q c_1[1] c_1[2] x y z +dump 3 all custom 10 data.C2H6fc.bohr.restart id type q c_1[1] c_1[2] x y z +min_modify line quadratic +minimize 0 1e-6 1000 2000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- EFF package: doi:10.1002/jcc.21637 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1002 + ghost atom cutoff = 1002 + binsize = 501, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.129 | 6.129 | 6.129 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -67.202286 -67.202286 0 65.187662 2.0185521 -134.4085 0 0 15.150502 15.150502 + 48 -67.202342 -67.202342 0 65.186464 2.0145106 -134.40332 0 0 -0.00017005462 -0.00017005462 +Loop time of 0.00261219 on 4 procs for 48 steps with 22 atoms + +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -67.202286382145 -67.2023415752272 -67.2023415752273 + Force two-norm initial, final = 0.0096326869 5.0767445e-07 + Force max component initial, final = 0.0062811481 1.588169e-07 + Final line search alpha, max atom move = 1 1.588169e-07 + Iterations, force evaluations = 48 94 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00010749 | 0.00066682 | 0.0010722 | 0.0 | 25.53 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0005904 | 0.0010031 | 0.0015945 | 1.2 | 38.40 +Output | 0.00029404 | 0.00030533 | 0.0003226 | 0.0 | 11.69 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0006369 | | | 24.38 + +Nlocal: 5.5 ave 6 max 5 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 16.5 ave 17 max 16 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 57.75 ave 92 max 13 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 0 +Dangerous builds = 0 + +undump 1 +undump 2 +undump 3 + +fix 1 all nvt/eff temp 1 2000 1.0 +dump 2 all custom 10 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 2 all custom 10 C2H6fc.bohr.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] + +run 10000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.738 | 5.738 | 5.738 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 48 -67.202342 -67.202342 0 65.186464 2.0145106 -134.40332 0 0 -0.00017005463 -0.00017005463 + 10048 -67.202342 -67.202342 1.2683664e-08 65.186455 2.0144921 -134.40329 0 0.00038144568 -0.070540027 -0.070540735 +Loop time of 0.194625 on 4 procs for 10000 steps with 22 atoms + +Performance: 4439300.953 fs/day, 0.000 hours/fs, 51380.798 timesteps/s, 1.130 Matom-step/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0161 | 0.064789 | 0.10999 | 14.0 | 33.29 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.031236 | 0.07675 | 0.12576 | 13.2 | 39.43 +Output | 0.01923 | 0.021471 | 0.025663 | 1.7 | 11.03 +Modify | 0.011945 | 0.014438 | 0.017136 | 1.6 | 7.42 +Other | | 0.01718 | | | 8.83 + +Nlocal: 5.5 ave 7 max 4 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 16.5 ave 18 max 15 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 57.75 ave 98 max 16 min +Histogram: 1 0 1 0 0 0 0 1 0 1 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.ang.g++.4 b/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.ang.g++.4 new file mode 100644 index 00000000000..26d0b6c7e36 --- /dev/null +++ b/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.ang.g++.4 @@ -0,0 +1,40165 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# Created 2010-11-28 + +# General parameters + +variable sname index CH4fc.ang + +units real +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.CH4fc.ang +Reading data file ... + orthogonal box = (-529.17725 -529.17725 -529.17725) to (529.17725 529.17725 529.17725) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 13 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 529.177249 +pair_coeff * * + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +comm_modify vel yes + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +compute effTemp all temp/eff + +thermo 10 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press +thermo_modify temp effTemp + +# Minimization + +min_style cg +dump 1 all xyz 10 ${sname}.min.xyz +dump 1 all xyz 10 CH4fc.ang.min.xyz +compute 1 all property/atom spin eradius erforce +dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 2 all custom 10 CH4fc.ang.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +#min_modify line quadratic +minimize 0 1.0e-6 1000 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- EFF package: doi:10.1002/jcc.21637 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 531.17725 + ghost atom cutoff = 531.17725 + binsize = 265.58862, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.129 | 6.129 | 6.129 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -17700.537 -17700.537 0 20676.282 6270.6707 -44647.489 0 0 0.18127198 0.18127198 + 10 -21374.056 -21374.056 0 21085.202 638.46362 -43097.722 0 0 0.0023036342 0.0023036342 + 20 -21382.062 -21382.062 0 20787.399 594.27299 -42763.734 0 0 -9.8378512e-06 -9.8378512e-06 + 30 -21382.062 -21382.062 0 20787.93 594.31778 -42764.31 0 0 2.1381045e-11 2.1381043e-11 + 31 -21382.062 -21382.062 0 20787.93 594.31778 -42764.31 0 0 -1.4550519e-11 -1.4550522e-11 +Loop time of 0.00126182 on 4 procs for 31 steps with 13 atoms + +100.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -17700.5365229223 -21382.0616609308 -21382.0616609308 + Force two-norm initial, final = 7581.6468 2.5515015e-07 + Force max component initial, final = 1528.8777 4.9866841e-08 + Final line search alpha, max atom move = 1 4.9866841e-08 + Iterations, force evaluations = 31 50 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.1725e-05 | 0.00013408 | 0.00020852 | 0.0 | 10.63 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00041424 | 0.00049605 | 0.00057602 | 0.0 | 39.31 +Output | 0.00022846 | 0.00023914 | 0.00025421 | 0.0 | 18.95 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0003925 | | | 31.11 + +Nlocal: 3.25 ave 4 max 3 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 9.75 ave 10 max 9 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 19.5 ave 31 max 10 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 78 +Ave neighs/atom = 6 +Neighbor list builds = 0 +Dangerous builds = 0 + +undump 1 +undump 2 + +# Equilibrate at 300K +velocity all create 10.0 4928459 rot yes mom yes dist gaussian + +timestep 0.0005 + +dump 1 all custom 1000 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 1 all custom 1000 CH4fc.ang.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +#fix 0 all langevin/eff 300.0 300.0 0.1 +fix 1 all nvt/eff temp 10.0 10000.0 0.1 + +run 400000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.738 | 5.738 | 5.738 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 31 -21381.704 -21382.062 0.35769721 20787.93 594.31778 -42764.31 0 30 1.3792864e-05 1.3792864e-05 + 40 -21381.705 -21382.057 0.35115443 20787.962 595.72188 -42765.74 0 29.451258 0.00013828423 0.00013828263 + 50 -21381.71 -21382.041 0.33090291 20788.213 597.04872 -42767.302 0 27.752767 0.00024976828 0.00024973923 + 60 -21381.716 -21382.019 0.30312489 20788.863 597.91794 -42768.799 0 25.42303 0.00031037192 0.00031024489 + 70 -21381.722 -21381.997 0.27436616 20789.963 598.20783 -42770.167 0 23.011041 0.00030837484 0.00030807607 + 80 -21381.73 -21381.978 0.24841685 20791.417 597.91968 -42771.314 0 20.834676 0.00024644105 0.00024596906 + 90 -21381.738 -21381.964 0.2260582 20792.993 597.17164 -42772.129 0 18.959461 0.00014069546 0.00014015544 + 100 -21381.748 -21381.955 0.20717199 20794.377 596.16546 -42772.497 0 17.375478 1.6691199e-05 1.6241281e-05 + 110 -21381.758 -21381.951 0.19287796 20795.241 595.13543 -42772.327 0 16.17664 -9.6751585e-05 -9.7012802e-05 + 120 -21381.768 -21381.953 0.18560535 20795.323 594.29285 -42771.569 0 15.566687 -0.00017436792 -0.00017448609 + 130 -21381.776 -21381.963 0.18703295 20794.495 593.77959 -42770.238 0 15.686419 -0.00020028726 -0.00020043627 + 140 -21381.783 -21381.979 0.19581214 20792.796 593.64072 -42768.416 0 16.422729 -0.00017148267 -0.00017185142 + 150 -21381.79 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0.002648435 0.0015429054 + 399580 -20972.954 -21146.371 173.41698 20073.515 710.98003 -41930.866 0 14544.45 0.0089216041 0.0075196449 + 399590 -20978.185 -21138.443 160.25846 20016.073 752.73772 -41907.255 0 13440.848 0.012488371 0.011249133 + 399600 -20984.784 -21128.66 143.87627 19991.813 764.29459 -41884.768 0 12066.877 0.012755526 0.011860933 + 399610 -20990.028 -21124.266 134.23787 20000.444 742.64435 -41867.354 0 11258.506 0.010186358 0.0095100372 + 399620 -20992.948 -21127.032 134.0842 20035.522 693.87337 -41856.427 0 11245.618 0.0055249503 0.0048190437 + 399630 -20994.267 -21133.719 139.45256 20087.357 629.69704 -41850.774 0 11695.861 -0.0004691092 -0.0013805634 + 399640 -20995.812 -21138.651 142.83946 20144.201 564.54481 -41847.397 0 11979.92 -0.0069032071 -0.0079887105 + 399650 -20999.215 -21137.908 138.69318 20192.363 512.49977 -41842.772 0 11632.172 -0.012553231 -0.013587962 + 399660 -21004.154 -21133.367 129.21331 20216.823 483.70017 -41833.891 0 10837.097 -0.015953835 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-21027.51 -21143.642 116.13187 19997.255 618.63789 -41759.535 0 9739.9586 -0.00036920243 -0.00124427 + 399770 -21028.886 -21139.541 110.65524 20078.691 569.36337 -41787.596 0 9280.6348 -0.0068587118 -0.0077803937 + 399780 -21030.905 -21133.71 102.80566 20151.322 528.80879 -41813.841 0 8622.2925 -0.01259563 -0.013468614 + 399790 -21032.751 -21129.421 96.670123 20198.719 506.59073 -41834.731 0 8107.7057 -0.016081843 -0.016904695 + 399800 -21033.923 -21128.848 94.925408 20210.461 508.61301 -41847.922 0 7961.3768 -0.0163559 -0.017187613 + 399810 -21034.683 -21131.332 96.648683 20185.301 535.83368 -41852.467 0 8105.9076 -0.013355271 -0.014227991 + 399820 -21035.724 -21134.155 98.431087 20131.078 583.70252 -41848.936 0 8255.3974 -0.0079082604 -0.0087772058 + 399830 -21037.539 -21134.804 97.265802 20061.973 642.6493 -41839.427 0 8157.6652 -0.0014058947 -0.0021704155 + 399840 -21039.921 -21133.188 93.26756 19994.327 699.69595 -41827.211 0 7822.3334 0.0046630498 0.0040793764 + 399850 -21041.91 -21132.133 90.223737 19942.594 741.17931 -41815.907 0 7567.0485 0.0091077619 0.0086697294 + 399860 -21042.423 -21135.213 92.790086 19916.896 756.27776 -41808.387 0 7782.2877 0.011184008 0.010730439 + 399870 -21041.18 -21143.393 102.21347 19922.243 740.2492 -41805.885 0 8572.6252 0.010519752 0.0098566344 + 399880 -21039.213 -21153.251 114.03808 19958.19 696.24925 -41807.69 0 9564.3529 0.0070707732 0.0061233515 + 399890 -21038.413 -21158.701 120.28756 20017.964 634.93915 -41811.604 0 10088.496 0.0013009626 0.00021034247 + 399900 -21039.94 -21156.021 116.08125 20087.679 571.26017 -41814.96 0 9735.7133 -0.0055631623 -0.0065274784 + 399910 -21042.645 -21148.268 105.62348 20148.137 519.18112 -41815.587 0 8858.6222 -0.011655203 -0.012360509 + 399920 -21043.715 -21143.374 99.659096 20181.34 487.5216 -41812.236 0 8358.3903 -0.015193912 -0.015829847 + 399930 -21041.585 -21146.502 104.91676 20179.026 479.21129 -41804.739 0 8799.3494 -0.015344538 -0.016272567 + 399940 -21037.753 -21155.246 117.4936 20146.305 492.73351 -41794.284 0 9854.167 -0.012511226 -0.013913732 + 399950 -21035.301 -21162.764 127.46331 20097.375 523.42956 -41783.569 0 10690.324 -0.007920726 -0.0096290248 + 399960 -21036.071 -21164.275 128.20462 20047.827 564.28373 -41776.386 0 10752.498 -0.0029341498 -0.0045792853 + 399970 -21039.381 -21160.328 120.94624 20009.444 606.93937 -41776.711 0 10143.739 0.0014410755 0.00014180535 + 399980 -21042.93 -21155.302 112.37205 19989.263 643.13932 -41787.705 0 9424.6232 0.004658125 0.0037231859 + 399990 -21044.568 -21153.713 109.14453 19991.061 666.14342 -41810.917 0 9153.9323 0.006455836 0.0056621127 + 400000 -21043.638 -21157.068 113.42986 20016.851 671.85236 -41845.771 0 9513.3421 0.0066309222 0.0056859717 + 400010 -21041.376 -21162.698 121.32202 20066.853 659.78669 -41889.337 0 10175.256 0.0049736374 0.0037314163 + 400020 -21040.196 -21165.258 125.06224 20137.475 633.82054 -41936.554 0 10488.948 0.0014809922 7.2452035e-05 + 400030 -21041.792 -21160.995 119.20258 20218.348 601.79828 -41981.141 0 9997.4987 -0.0032545532 -0.0045097775 + 400031 -21042.095 -21160.213 118.11848 20226.367 598.63504 -41985.215 0 9906.5759 -0.0037500974 -0.0049737916 +Loop time of 4.30972 on 4 procs for 400000 steps with 13 atoms + +Performance: 4.010 ns/day, 5.986 hours/ns, 92813.426 timesteps/s, 1.207 Matom-step/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.39869 | 0.89304 | 1.3121 | 35.8 | 20.72 +Neigh | 2.3399e-05 | 2.8723e-05 | 3.2164e-05 | 0.0 | 0.00 +Comm | 1.1475 | 1.5789 | 2.1334 | 29.7 | 36.64 +Output | 0.72994 | 0.75262 | 0.80805 | 3.7 | 17.46 +Modify | 0.46291 | 0.52524 | 0.5793 | 5.8 | 12.19 +Other | | 0.5598 | | | 12.99 + +Nlocal: 3.25 ave 4 max 2 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 9.75 ave 11 max 9 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 19.5 ave 40 max 1 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 78 +Ave neighs/atom = 6 +Neighbor list builds = 25 +Dangerous builds = 0 + + +Total wall time: 0:00:04 diff --git a/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.bohr.g++.4 b/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.bohr.g++.4 new file mode 100644 index 00000000000..0d5aad502ca --- /dev/null +++ b/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.bohr.g++.4 @@ -0,0 +1,4166 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# Created 2010-11-28 + +# General parameters + +variable sname index CH4fc.bohr + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.CH4fc.bohr +Reading data file ... + orthogonal box = (-1000 -1000 -1000) to (1000 1000 1000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 13 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 1000.0 +pair_coeff * * + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +comm_modify vel yes + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +thermo 10 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press +thermo_modify temp effTemp press effPress + +# Minimization + +min_style cg +dump 1 all xyz 10 ${sname}.min.xyz +dump 1 all xyz 10 CH4fc.bohr.min.xyz +compute 1 all property/atom spin eradius erforce +dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 2 all custom 10 CH4fc.bohr.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +min_modify line quadratic +minimize 0 1.0e-6 1000 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- EFF package: doi:10.1002/jcc.21637 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1002 + ghost atom cutoff = 1002 + binsize = 501, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.129 | 6.129 | 6.129 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -28.207572 -28.207572 0 32.949786 9.9929585 -71.150317 0 0 18367.433 18367.433 + 10 -33.485206 -33.485206 0 33.69146 2.6815589 -69.858225 0 0 8932.6658 8932.6658 + 20 -34.056077 -34.056077 0 33.69146 1.0302121 -68.777749 0 0 527.06631 527.06631 + 30 -34.074464 -34.074464 0 33.127689 0.94710482 -68.149258 0 0 -0.0020614612 -0.0020614612 + 33 -34.074464 -34.074464 0 33.127695 0.9471051 -68.149264 0 0 -0.0011914924 -0.0011914924 +Loop time of 0.00117173 on 4 procs for 33 steps with 13 atoms + +100.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -28.2075719657698 -34.0744640436516 -34.0744640436524 + Force two-norm initial, final = 6.4559548 9.9647483e-07 + Force max component initial, final = 1.2893022 2.0263238e-07 + Final line search alpha, max atom move = 1 2.0263238e-07 + Iterations, force evaluations = 33 40 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.6832e-05 | 0.00010571 | 0.00014891 | 0.0 | 9.02 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00036242 | 0.00041713 | 0.0004799 | 0.0 | 35.60 +Output | 0.00025839 | 0.00026605 | 0.00027779 | 0.0 | 22.71 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0003828 | | | 32.67 + +Nlocal: 3.25 ave 4 max 3 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 9.75 ave 10 max 9 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 19.5 ave 31 max 10 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 78 +Ave neighs/atom = 6 +Neighbor list builds = 0 +Dangerous builds = 0 + +undump 1 +undump 2 + +# Equilibrate at 300K +velocity all create 10000.0 4928459 rot yes mom yes dist gaussian + +timestep 0.001 + +dump 1 all custom 1000 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 1 all custom 1000 CH4fc.bohr.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +#fix 0 all langevin/eff 300.0 300.0 0.1 +fix 1 all nvt/eff temp 10000.0 10000.0 0.1 + +run 40000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.738 | 5.738 | 5.738 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 33 -33.504437 -34.074464 0.57002676 33.127695 0.9471051 -68.149264 0 30000 1397.5624 1397.5624 + 40 -33.50973 -34.054848 0.54511768 33.133353 1.0651748 -68.253375 0 28689.057 1958.7427 1957.8383 + 50 -33.529224 -33.985285 0.45606028 33.19718 1.187645 -68.370109 0 24002.046 2184.2878 2162.4063 + 60 -33.554154 -33.928678 0.37452418 33.33506 1.1699487 -68.433687 0 19710.874 1565.8019 1509.0485 + 70 -33.588356 -33.904193 0.31583728 33.447008 1.0565506 -68.407752 0 16622.234 574.11741 540.1246 + 80 -33.619322 -33.922545 0.30322251 33.358769 0.98439739 -68.265712 0 15958.33 279.07644 236.19581 + 90 -33.646159 -33.970005 0.32384556 33.076155 0.98755933 -68.03372 0 17043.703 841.06685 741.64296 + 100 -33.686896 -33.995314 0.30841799 32.80482 0.99480068 -67.794935 0 16231.764 1323.9556 1257.1519 + 110 -33.72732 -34.005845 0.27852585 32.675946 0.9544297 -67.636222 0 14658.567 1279.4219 1257.0243 + 120 -33.756331 -34.013563 0.25723183 32.706983 0.87850563 -67.599051 0 13537.882 790.40422 762.66151 + 130 -33.779016 -34.013892 0.23487592 32.849661 0.81407331 -67.677627 0 12361.31 156.90917 118.83253 + 140 -33.79986 -34.01025 0.21038991 33.01656 0.8059111 -67.832722 0 11072.633 -218.63205 -240.56813 + 150 -33.815712 -34.013514 0.19780276 33.126048 0.87466003 -68.014222 0 10410.183 -39.807669 -51.58316 + 160 -33.826213 -34.015608 0.18939509 33.166152 1.0040552 -68.185815 0 9967.6945 598.71197 580.83118 + 170 -33.835453 -34.00312 0.16766787 33.193183 1.1282773 -68.32458 0 8824.2103 1179.5055 1167.1441 + 180 -33.84251 -33.990983 0.14847259 33.251284 1.1650665 -68.407333 0 7813.9798 1232.8908 1227.9094 + 190 -33.844617 -33.997429 0.15281135 33.318497 1.0971917 -68.413117 0 8042.3249 777.25486 755.05919 + 200 -33.844246 -34.013373 0.16912751 33.333041 0.98886446 -68.335278 0 8901.0302 206.91878 156.53513 + 210 -33.846903 -34.021187 0.17428483 33.250144 0.91639009 -68.187722 0 9172.4549 -58.748992 -110.70916 + 220 -33.850545 -34.025362 0.17481737 33.072303 0.9057974 -68.003462 0 9200.4821 165.37375 121.20317 + 230 -33.853448 -34.027156 0.1737079 32.872411 0.9334203 -67.832987 0 9142.0921 639.53119 601.10661 + 240 -33.857545 -34.01937 0.16182471 32.756566 0.95477456 -67.73071 0 8516.6903 906.88206 886.01311 + 250 -33.858868 -34.011647 0.15277853 32.778856 0.93545808 -67.72596 0 8040.5976 730.60485 710.30401 + 260 -33.857546 -34.008206 0.15065971 32.915573 0.88421923 -67.807999 0 7929.0859 211.28412 177.85773 + 270 -33.858547 -34.002881 0.14433387 33.076976 0.85354704 -67.933404 0 7596.1627 -249.55014 -274.02185 + 280 -33.858486 -34.003545 0.14505846 33.157708 0.89554508 -68.056798 0 7634.2973 -143.39675 -163.32662 + 290 -33.85533 -34.009829 0.15449891 33.145122 1.0068496 -68.161801 0 8131.1397 536.49443 504.55994 + 300 -33.852564 -34.013627 0.16106259 33.127588 1.1126505 -68.253866 0 8476.5803 1184.3905 1148.6498 + 310 -33.849196 -34.021165 0.17196983 33.182196 1.1287315 -68.332093 0 9050.6188 1244.3916 1205.2072 + 320 -33.846798 -34.025529 0.17873097 33.295342 1.0524541 -68.373324 0 9406.4517 681.85063 651.63628 + 330 -33.844579 -34.01917 0.17459113 33.358936 0.96431989 -68.342426 0 9188.5756 64.572148 46.709389 + 340 -33.837604 -34.012223 0.17461882 33.2774 0.93312988 -68.222753 0 9190.0329 -12.354671 -50.087619 + 350 -33.830391 -34.004662 0.17427071 33.081343 0.9529013 -68.038906 0 9171.7122 377.46437 323.61836 + 360 -33.827196 -33.995359 0.16816232 32.882268 0.97241465 -67.850042 0 8850.2328 762.88683 725.75423 + 370 -33.823263 -33.991649 0.16838606 32.769925 0.95456178 -67.716136 0 8862.008 832.4064 810.54006 + 380 -33.815427 -33.992969 0.17754143 32.772087 0.90437032 -67.669426 0 9343.8473 576.0457 548.85389 + 390 -33.805017 -33.9954 0.19038364 32.857419 0.8576726 -67.710493 0 10019.721 223.24109 181.62138 + 400 -33.792722 -34.001564 0.20884195 32.96511 0.85378511 -67.820459 0 10991.166 88.116846 28.220042 + 410 -33.779132 -34.009881 0.23074945 33.053042 0.91138339 -67.974307 0 12144.138 331.92866 255.45138 + 420 -33.769051 -34.005011 0.23595971 33.125676 1.0167116 -68.147398 0 12418.349 815.74562 755.84852 + 430 -33.761113 -33.98912 0.22800725 33.20107 1.123205 -68.313395 0 11999.818 1266.5228 1237.0065 + 440 -33.748294 -33.983086 0.23479133 33.290143 1.1657215 -68.43895 0 12356.858 1385.6341 1351.4215 + 450 -33.734406 -33.988971 0.2545651 33.390288 1.1048265 -68.484086 0 13397.534 945.71213 905.93798 + 460 -33.721547 -33.998755 0.27720776 33.427342 0.98444616 -68.410543 0 14589.197 281.28542 247.80285 + 470 -33.704552 -34.006227 0.30167489 33.298667 0.90160972 -68.206504 0 15876.88 81.624336 22.737954 + 480 -33.68659 -34.001671 0.31508147 33.012932 0.90507478 -67.919678 0 16582.457 559.59437 460.34498 + 490 -33.678917 -33.975422 0.29650507 32.714232 0.95709038 -67.646744 0 15604.797 1219.1446 1135.8225 + 500 -33.677709 -33.947153 0.26944334 32.550079 0.98508036 -67.482312 0 14180.563 1512.2244 1468.3345 + 510 -33.671256 -33.943943 0.27268697 32.583007 0.94983112 -67.476781 0 14351.272 1260.4574 1202.4636 + 520 -33.663601 -33.959405 0.29580426 32.788788 0.87345749 -67.621651 0 15567.914 579.65157 489.28014 + 530 -33.66626 -33.973981 0.30772148 33.053802 0.82583808 -67.853622 0 16195.107 -58.034544 -124.31984 + 540 -33.674169 -33.990222 0.31605327 33.21874 0.87808242 -68.087044 0 16633.602 36.663297 0.85195854 + 550 -33.683393 -33.995335 0.31194239 33.23513 1.0321713 -68.262637 0 16417.25 891.198 858.91177 + 560 -33.698761 -33.981048 0.28228668 33.20478 1.1776898 -68.363518 0 14856.496 1669.7023 1650.8584 + 570 -33.717153 -33.975759 0.25860595 33.228172 1.1931615 -68.397093 0 13610.2 1675.1004 1664.6378 + 580 -33.737943 -33.982697 0.24475462 33.298584 1.0873168 -68.368598 0 12881.217 954.76568 946.41895 + 590 -33.760743 -33.987296 0.22655282 33.317974 0.96869757 -68.273967 0 11923.273 200.22374 189.48749 + 600 -33.780625 -33.99535 0.21472492 33.209872 0.91364427 -68.118867 0 11300.781 17.012898 -26.263819 + 610 -33.801124 -34.003411 0.20228759 33.014952 0.92086814 -67.939231 0 10646.216 331.2334 260.59343 + 620 -33.826012 -33.99984 0.17382734 32.841181 0.94875391 -67.789775 0 9148.378 687.18096 635.46977 + 630 -33.848932 -33.990556 0.14162424 32.762772 0.95967469 -67.713003 0 7453.5575 788.22118 768.93257 + 640 -33.863508 -33.98935 0.12584151 32.790366 0.94346792 -67.723183 0 6622.9265 622.51513 603.29086 + 650 -33.872063 -33.998342 0.12627875 32.896255 0.91544473 -67.810042 0 6645.9378 318.96193 276.23936 + 660 -33.882013 -34.007447 0.1254344 33.037922 0.89982616 -67.945195 0 6601.5008 26.277823 -14.855805 + 670 -33.893868 -34.015098 0.12122955 33.157384 0.91550853 -68.087991 0 6380.2031 -69.127276 -83.045974 + 680 -33.90199 -34.024619 0.12262927 33.207426 0.97061832 -68.202663 0 6453.8692 179.2674 174.92498 + 690 -33.907223 -34.023065 0.11584233 33.201112 1.0504056 -68.274583 0 6096.6783 621.0031 616.48235 + 700 -33.910681 -34.010721 0.10003939 33.189674 1.1049335 -68.305328 0 5264.9839 887.57811 882.21868 + 710 -33.910394 -34.006983 0.096588908 33.205502 1.0854188 -68.297904 0 5083.3881 741.2864 718.42196 + 720 -33.910738 -34.007988 0.09724947 33.234182 1.0057306 -68.2479 0 5118.1528 254.86292 228.15484 + 730 -33.912118 -34.007268 0.095149926 33.208519 0.93295567 -68.148742 0 5007.6557 -122.98708 -140.3377 + 740 -33.909006 -34.012794 0.10378823 33.085822 0.91090769 -68.009524 0 5462.282 -33.773552 -68.15883 + 750 -33.905965 -34.015581 0.1096157 32.924308 0.9269907 -67.86688 0 5768.9763 324.48383 282.19893 + 760 -33.905594 -34.011155 0.10556076 32.815896 0.94184826 -67.768899 0 5555.5688 565.98857 541.01003 + 770 -33.903509 -34.007498 0.10398827 32.808591 0.93228334 -67.748372 0 5472.8098 520.29721 505.03881 + 780 -33.898511 -34.006502 0.10799059 32.894562 0.9094726 -67.810537 0 5683.4484 262.9007 243.51583 + 790 -33.893153 -34.004757 0.11160407 33.023637 0.90648792 -67.934882 0 5873.6229 38.783063 20.859351 + 800 -33.88679 -34.003564 0.11677474 33.134286 0.9485412 -68.086392 0 6145.7506 98.67755 82.498553 + 810 -33.877761 -34.002234 0.12447232 33.202449 1.025491 -68.230174 0 6550.8673 426.88962 402.23398 + 820 -33.868106 -33.998221 0.13011491 33.24887 1.0883042 -68.335396 0 6847.8314 718.29857 689.74147 + 830 -33.858477 -33.996415 0.1379381 33.282924 1.0919766 -68.371316 0 7259.5592 733.58172 709.22252 + 840 -33.84606 -33.999115 0.15305551 33.270679 1.0476845 -68.317479 0 8055.1751 563.08086 531.65251 + 850 -33.828399 -34.004788 0.17638898 33.179495 0.99762587 -68.181909 0 9283.1948 474.22085 408.672 + 860 -33.813857 -33.999927 0.18607042 33.043109 0.9578939 -68.00093 0 9792.7201 468.85396 400.27393 + 870 -33.805145 -33.986249 0.1811044 32.909082 0.92727626 -67.822608 0 9531.3631 467.32196 432.22502 + 880 -33.794673 -33.976251 0.18157785 32.805239 0.90887797 -67.690368 0 9556.2805 497.1281 475.52998 + 890 -33.783953 -33.96373 0.17977716 32.766913 0.90610816 -67.636751 0 9461.5118 504.30536 488.45141 + 900 -33.774107 -33.951472 0.17736573 32.809859 0.91437479 -67.675706 0 9334.6003 454.13763 441.22146 + 910 -33.762288 -33.953732 0.19144392 32.917058 0.92651047 -67.7973 0 10075.523 398.71272 367.74575 + 920 -33.750505 -33.969806 0.21930089 33.053232 0.94442434 -67.967462 0 11541.61 392.3745 342.07341 + 930 -33.745085 -33.981307 0.23622183 33.169213 0.98703375 -68.137553 0 12432.144 530.11431 500.5833 + 940 -33.740274 -33.986322 0.24604814 33.211099 1.0619947 -68.259415 0 12949.294 920.88878 900.59649 + 950 -33.730263 -33.98991 0.25964705 33.197818 1.1233622 -68.31109 0 13664.992 1301.9547 1238.5835 + 960 -33.724885 -33.985674 0.2607886 33.21213 1.1102727 -68.308076 0 13725.071 1187.6589 1101.0282 + 970 -33.728772 -33.971362 0.24259006 33.256022 1.0312643 -68.258648 0 12767.299 604.84428 548.42221 + 980 -33.734039 -33.955647 0.22160799 33.225755 0.96687814 -68.14828 0 11663.031 202.44828 174.79607 + 990 -33.732583 -33.949508 0.21692517 33.060475 0.96966865 -67.979652 0 11416.578 421.0654 370.11724 + 1000 -33.735249 -33.938503 0.20325381 32.85662 1.0011852 -67.796308 0 10697.067 837.59485 794.18717 + 1010 -33.7407 -33.935885 0.19518486 32.73011 0.99203649 -67.658032 0 10272.405 971.57201 954.17425 + 1020 -33.742349 -33.950611 0.20826187 32.720668 0.93083579 -67.602115 0 10960.636 747.84948 728.32514 + 1030 -33.743715 -33.966581 0.22286643 32.799569 0.8673394 -67.63349 0 11729.262 377.48899 352.20493 + 1040 -33.744371 -33.984362 0.23999161 32.89597 0.85556744 -67.735899 0 12630.544 239.70297 197.16674 + 1050 -33.743952 -34.003009 0.25905719 32.97435 0.90732978 -67.884689 0 13633.949 452.38226 377.08453 + 1060 -33.750918 -33.997725 0.24680714 33.061375 0.99506337 -68.054164 0 12989.239 744.46772 681.54342 + 1070 -33.761142 -33.973021 0.21187919 33.164701 1.0754367 -68.213159 0 11151.013 900.27905 868.23294 + 1080 -33.766993 -33.95062 0.18362691 33.260265 1.1140681 -68.324953 0 9664.1203 855.00236 826.05644 + 1090 -33.771554 -33.935906 0.16435234 33.314917 1.1034841 -68.354307 0 8649.717 631.23986 604.12851 + 1100 -33.776589 -33.933036 0.15644705 33.28442 1.0674217 -68.284878 0 8233.6686 448.53178 432.68642 + 1110 -33.778061 -33.951624 0.1735631 33.150764 1.0303371 -68.132725 0 9134.471 520.2187 492.65379 + 1120 -33.779011 -33.977474 0.19846388 32.969343 0.99777869 -67.944596 0 10444.977 739.5279 697.72136 + 1130 -33.783538 -33.989136 0.20559739 32.827832 0.96389539 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1.0847117 -66.511058 0 15390.038 484.38664 283.33448 + 39940 -33.328869 -33.599419 0.2705503 31.866773 1.0954422 -66.561634 0 14238.821 241.70885 71.717684 + 39950 -33.327411 -33.543525 0.2161145 31.952898 1.0598149 -66.556239 0 11373.913 -311.63556 -370.71071 + 39960 -33.313276 -33.539497 0.22622091 31.921333 1.0171953 -66.478026 0 11905.805 -445.7223 -520.39761 + 39970 -33.282718 -33.579897 0.29717885 31.786848 0.97096417 -66.337709 0 15640.258 -186.94302 -392.27366 + 39980 -33.274129 -33.577125 0.30299598 31.685958 0.91825954 -66.181343 0 15946.408 -201.62095 -387.01302 + 39990 -33.287889 -33.530407 0.24251791 31.660624 0.8630359 -66.054066 0 12763.501 -572.24543 -612.16813 + 40000 -33.285928 -33.515824 0.2298957 31.645414 0.81074988 -65.971988 0 12099.206 -822.01843 -858.46216 + 40010 -33.259532 -33.545873 0.28634159 31.623783 0.77207447 -65.941731 0 15069.903 -832.04913 -1048.154 + 40020 -33.248441 -33.543149 0.29470755 31.656686 0.77193804 -65.971773 0 15510.196 -936.89798 -1227.7496 + 40030 -33.268445 -33.490795 0.22234993 31.719947 0.83462798 -66.04537 0 11702.079 -1051.3962 -1208.9747 + 40033 -33.274204 -33.480221 0.20601702 31.724083 0.86713946 -66.071443 0 10842.492 -970.82144 -1093.516 +Loop time of 0.506235 on 4 procs for 40000 steps with 13 atoms + +Performance: 6826864.915 fs/day, 0.000 hours/fs, 79014.640 timesteps/s, 1.027 Matom-step/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.015393 | 0.091741 | 0.17888 | 20.4 | 18.12 +Neigh | 0.0001348 | 0.00016869 | 0.00018879 | 0.0 | 0.03 +Comm | 0.1265 | 0.2131 | 0.29022 | 13.7 | 42.09 +Output | 0.07791 | 0.080719 | 0.086298 | 1.2 | 15.95 +Modify | 0.054215 | 0.058849 | 0.064783 | 1.6 | 11.62 +Other | | 0.06166 | | | 12.18 + +Nlocal: 3.25 ave 4 max 2 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 9.75 ave 11 max 9 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 19.5 ave 37 max 3 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 78 +Ave neighs/atom = 6 +Neighbor list builds = 163 +Dangerous builds = 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.spe.ang.g++.4 b/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.spe.ang.g++.4 new file mode 100644 index 00000000000..4733df9ed05 --- /dev/null +++ b/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.spe.ang.g++.4 @@ -0,0 +1,100 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# Created 2010-11-28 + +# General parameters + +variable sname index CH4fc.ang + +units real +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.CH4fc.ang +Reading data file ... + orthogonal box = (-529.17725 -529.17725 -529.17725) to (529.17725 529.17725 529.17725) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 13 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 1000.0 limit/eradius pressure/evirials +pair_coeff * * + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +comm_modify vel yes +timestep 0.0001 + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +thermo 10 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press +thermo_modify temp effTemp press effPress + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- EFF package: doi:10.1002/jcc.21637 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1002 + ghost atom cutoff = 1002 + binsize = 501, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.387 | 4.387 | 4.387 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -17700.537 -17700.537 0 20676.282 6270.6707 -44647.489 0 0 0.21737096 0.21737096 +Loop time of 2.41775e-06 on 4 procs for 0 steps with 13 atoms + +113.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.418e-06 | | |100.00 + +Nlocal: 3.25 ave 4 max 3 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 152.75 ave 153 max 152 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 19.5 ave 33 max 6 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 78 +Ave neighs/atom = 6 +Neighbor list builds = 0 +Dangerous builds = 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.spe.bohr.g++.4 b/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.spe.bohr.g++.4 new file mode 100644 index 00000000000..f84047a9c3a --- /dev/null +++ b/examples/PACKAGES/eff/fixed-core/CH4/log.01Feb25.CH4fc.spe.bohr.g++.4 @@ -0,0 +1,99 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# Created 2010-11-28 + +# General parameters + +variable sname index CH4fc.bohr + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +read_data data.CH4fc.bohr +Reading data file ... + orthogonal box = (-1000 -1000 -1000) to (1000 1000 1000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 13 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 1000.0 limit/eradius pressure/evirials +pair_coeff * * + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +comm_modify vel yes + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +thermo 10 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press +thermo_modify temp effTemp press effPress + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- EFF package: doi:10.1002/jcc.21637 +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1002 + ghost atom cutoff = 1002 + binsize = 501, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.388 | 4.388 | 4.388 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -28.207572 -28.207572 0 32.949786 9.9929585 -71.150317 0 0 22025.158 22025.158 +Loop time of 2.353e-06 on 4 procs for 0 steps with 13 atoms + +53.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.353e-06 | | |100.00 + +Nlocal: 3.25 ave 4 max 3 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 152.75 ave 153 max 152 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 19.5 ave 31 max 10 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 78 +Ave neighs/atom = 6 +Neighbor list builds = 0 +Dangerous builds = 0 + + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/imd/in.bucky-plus-cnt b/examples/PACKAGES/imd/in.bucky-plus-cnt index b3eeff3cc1a..af511fe11f9 100644 --- a/examples/PACKAGES/imd/in.bucky-plus-cnt +++ b/examples/PACKAGES/imd/in.bucky-plus-cnt @@ -46,8 +46,8 @@ fix integrate mobile nve fix thermostat mobile langevin 300.0 300.0 2000.0 234624 # IMD setup. -fix comm all imd 6789 unwrap on trate 10 -#fix comm all imd 6789 unwrap on trate 10 nowait on +#fix comm all imd 6789 unwrap on trate 10 +fix comm all imd 6789 unwrap on trate 10 nowait on # temperature is based on mobile atoms only compute mobtemp mobile temp diff --git a/examples/PACKAGES/imd/in.bucky-plus-cnt-gpu b/examples/PACKAGES/imd/in.bucky-plus-cnt-gpu index 5762ec68c8f..f3e4b32cdc9 100644 --- a/examples/PACKAGES/imd/in.bucky-plus-cnt-gpu +++ b/examples/PACKAGES/imd/in.bucky-plus-cnt-gpu @@ -1,16 +1,20 @@ # stick a buckyball into a nanotube + +# enable GPU package from within the input: +package gpu 0 pair/only on +suffix gpu + units real dimension 3 boundary f f f atom_style molecular -newton off processors * * 1 # read topology read_data data.bucky-plus-cnt -pair_style lj/cut/gpu 10.0 +pair_style lj/cut 10.0 bond_style harmonic angle_style charmm dihedral_style charmm @@ -29,9 +33,6 @@ neigh_modify delay 0 every 1 check yes timestep 2.0 -# required for GPU acceleration -fix gpu all gpu force 0 0 1.0 - # we only move some atoms. group mobile type 1 @@ -49,8 +50,8 @@ fix integrate mobile nve fix thermostat mobile langevin 300.0 300.0 2000.0 234624 # IMD setup. -fix comm all imd 6789 unwrap on trate 10 -#fix comm all imd 6789 unwrap on trate 10 nowait on +#fix comm all imd 6789 unwrap on trate 10 +fix comm all imd 6789 unwrap on trate 10 nowait on # temperature is based on mobile atoms only compute mobtemp mobile temp diff --git a/examples/PACKAGES/imd/in.deca-ala_imd-gpu b/examples/PACKAGES/imd/in.deca-ala_imd-gpu index 72c3f4aae9a..9470f7c213f 100644 --- a/examples/PACKAGES/imd/in.deca-ala_imd-gpu +++ b/examples/PACKAGES/imd/in.deca-ala_imd-gpu @@ -1,8 +1,12 @@ -# +# + +# enable GPU package from within the input: +package gpu 0 pair/only on +suffix gpu + units real neighbor 2.5 bin neigh_modify delay 1 every 1 -newton off atom_style full bond_style harmonic @@ -10,20 +14,18 @@ angle_style charmm dihedral_style charmm improper_style harmonic -pair_style lj/charmm/coul/long/gpu 8 10 +pair_style lj/charmm/coul/long 8 10 pair_modify mix arithmetic special_bonds charmm read_data data.deca-ala-solv -fix 0 all gpu force/neigh 0 0 1.0 - group peptide id <= 103 fix rigidh all shake 1e-6 100 1000 t 1 2 3 4 5 a 23 thermo 100 thermo_style multi timestep 2.0 -kspace_style pppm/gpu 1e-5 +kspace_style pppm 1e-5 fix ensemble all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 0.2 diff --git a/examples/PACKAGES/imd/in.melt_imd-gpu b/examples/PACKAGES/imd/in.melt_imd-gpu index 24904eb832e..f1406befa63 100644 --- a/examples/PACKAGES/imd/in.melt_imd-gpu +++ b/examples/PACKAGES/imd/in.melt_imd-gpu @@ -1,30 +1,32 @@ -# 3d Lennard-Jones melt +# 3d Lennard-Jones melt with GPU package acceleration -units lj -atom_style atomic -newton off +# enable GPU package from within the input: +package gpu 0 +suffix gpu -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 1 box -create_atoms 1 box -mass 1 1.0 +units lj +atom_style atomic -velocity all create 3.0 87287 +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 box +mass 1 1.0 -pair_style lj/cut/gpu 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +velocity all create 3.0 87287 -neighbor 0.3 bin -neigh_modify every 5 delay 10 check yes +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify every 5 delay 10 check yes thermo_style custom step pe ke spcpu -fix 0 all gpu force/neigh 0 0 1.0 -fix 1 all nve +fix 1 all nve # IMD setup. fix comm all imd 5678 unwrap off fscale 20.0 trate 20 nowait on -thermo 500 -run 5000000 +thermo 500 +run 5000000 diff --git a/examples/PACKAGES/moments/in.converge b/examples/PACKAGES/moments/in.converge new file mode 100644 index 00000000000..4c77f249c2a --- /dev/null +++ b/examples/PACKAGES/moments/in.converge @@ -0,0 +1,35 @@ +# Detect convergence in a simulation using the relative change in +# moments. This demonstrates the "history" option. +# --------------------------------------------------------------------- + +# create pure copper system +units metal +lattice fcc 3.75 +region box block 0 6 0 6 0 6 +create_box 2 box + +timestep 0.002 +create_atoms 1 box + +pair_style eam/alloy +pair_coeff * * AlCu.eam.alloy Cu Al + +# Initialize to a high temperature, then cool in npt ensemble +velocity all create 1000.0 6567345 +fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt) + +# compute mean and stddev over the preceding 5000 steps, every 20 steps +variable toteng equal "etotal" +fix 2 all ave/moments 10 500 200 v_toteng mean stddev history 5 + +# Convergence criterion: stddev is smaller than threshold and was previously larger +# This avoids issues with system oscillations in the order of the averaging window +# that would otherwise lead to "nodes" in the stddev. +variable conv equal "(f_2[2] < 2.0) && (f_2[2][1] < f_2[2][5])" +fix 3 all halt 100 v_conv == 1 + +thermo_style custom step temp press etotal f_2[*][1] f_2[*][5] v_conv + +thermo 100 +run 10000 + diff --git a/examples/PACKAGES/moments/in.simple b/examples/PACKAGES/moments/in.simple new file mode 100644 index 00000000000..d82b8438c63 --- /dev/null +++ b/examples/PACKAGES/moments/in.simple @@ -0,0 +1,27 @@ +# Perform a simple simulation and output the moments of the total energy +# --------------------------------------------------------------------- + +# create pure copper system +units metal +lattice fcc 3.75 +region box block 0 6 0 6 0 6 +create_box 2 box + +timestep 0.002 +create_atoms 1 box + +pair_style eam/alloy +pair_coeff * * AlCu.eam.alloy Cu Al + +# Initialize to a high temperature, then cool in npt ensemble +velocity all create 1000.0 6567345 +fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt) + +variable toteng equal "etotal" +fix 2 all ave/moments 5 200 100 v_toteng mean stddev variance skew kurtosis + +thermo_style custom step temp press etotal f_2[*] + +thermo 100 +run 10000 + diff --git a/examples/PACKAGES/moments/in.valtest b/examples/PACKAGES/moments/in.valtest new file mode 100644 index 00000000000..214391909b9 --- /dev/null +++ b/examples/PACKAGES/moments/in.valtest @@ -0,0 +1,28 @@ +# Output raw and computed data. This can be used to perform the moment +# calculation in some external tool and validate our results +# --------------------------------------------------------------------- + +# create pure copper system +units metal +lattice fcc 3.75 +region box block 0 6 0 6 0 6 +create_box 2 box + +timestep 0.002 +create_atoms 1 box + +pair_style eam/alloy +pair_coeff * * AlCu.eam.alloy Cu Al + +# Initialize to a high temperature, then cool in npt ensemble +velocity all create 1000.0 6567345 +fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt) + +variable toteng equal "etotal" +fix 2 all ave/moments 1 10 10 v_toteng mean variance skew kurtosis + +thermo_style custom step etotal f_2[*] +thermo_modify format float %14.8f + +thermo 1 +run 100 diff --git a/examples/PACKAGES/moments/log.02May2025.converge.g++.1 b/examples/PACKAGES/moments/log.02May2025.converge.g++.1 new file mode 100644 index 00000000000..c6781927b2f --- /dev/null +++ b/examples/PACKAGES/moments/log.02May2025.converge.g++.1 @@ -0,0 +1,171 @@ +LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# create pure copper system +units metal +lattice fcc 3.75 +Lattice spacing in x,y,z = 3.75 3.75 3.75 +region box block 0 6 0 6 0 6 +create_box 2 box +Created orthogonal box = (0 0 0) to (22.5 22.5 22.5) + 1 by 1 by 1 MPI processor grid + +timestep 0.002 +create_atoms 1 box +Created 864 atoms + using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5) + create_atoms CPU = 0.001 seconds + +pair_style eam/alloy +pair_coeff * * AlCu.eam.alloy Cu Al + +# Initialize to a high temperature, then cool in npt ensemble +velocity all create 1000.0 6567345 +fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt) +fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt) +fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111 + +variable toteng equal "etotal" +fix 2 all ave/moments 10 500 200 v_toteng mean stddev history 5 + +variable conv equal "(f_2[2] < 2) && (f_2[2][1] < f_2[2][5])" +fix 3 all halt 1000 v_conv == 1 + +thermo_style custom step temp press etotal f_2[*][1] f_2[*][5] v_conv + +thermo 100 +run 10000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.6825 + ghost atom cutoff = 8.6825 + binsize = 4.34125, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.484 | 3.484 | 3.484 Mbytes + Step Temp Press TotEng f_2[1][1] f_2[2][1] f_2[1][5] f_2[2][5] v_conv + 0 1000 -107410.22 -2884.9159 0 0 0 0 0 + 100 512.04214 -124.66263 -2928.6 0 0 0 0 0 + 200 479.34328 -136.26635 -2931.3905 -2928.6251 2.1584834 0 0 0 + 300 480.05298 128.92946 -2933.9233 -2928.6251 2.1584834 0 0 0 + 400 471.83641 -29.253334 -2936.8631 -2931.3742 3.3668783 0 0 0 + 500 456.96309 -274.69336 -2939.9081 -2931.3742 3.3668783 0 0 0 + 600 450.32413 14.606227 -2942.973 -2934.277 5.0681849 0 0 0 + 700 431.71192 -45.641261 -2946.006 -2934.277 5.0681849 0 0 0 + 800 436.4217 589.91981 -2948.8885 -2937.2386 6.823233 0 0 0 + 900 407.84688 -3728.1499 -2951.6643 -2937.2386 6.823233 0 0 0 + 1000 401.69178 6695.3653 -2954.2959 -2940.1463 8.4728269 -2928.6251 2.1584834 0 + 1100 370.87469 -2294.843 -2956.9413 -2940.1463 8.4728269 -2928.6251 2.1584834 0 + 1200 375.15562 704.6568 -2959.3841 -2942.9613 10.001542 -2931.3742 3.3668783 0 + 1300 371.09077 -493.04016 -2961.6803 -2942.9613 10.001542 -2931.3742 3.3668783 0 + 1400 365.88512 490.98174 -2963.8365 -2945.6475 11.378724 -2934.277 5.0681849 0 + 1500 358.42655 -218.94911 -2965.8652 -2945.6475 11.378724 -2934.277 5.0681849 0 + 1600 329.08402 56.411923 -2967.7662 -2948.1844 12.597017 -2937.2386 6.823233 0 + 1700 317.74207 1192.918 -2969.557 -2948.1844 12.597017 -2937.2386 6.823233 0 + 1800 331.98966 -2205.7213 -2971.1465 -2950.559 13.653575 -2940.1463 8.4728269 0 + 1900 330.96814 1401.3066 -2972.6923 -2950.559 13.653575 -2940.1463 8.4728269 0 + 2000 315.41816 -909.41909 -2974.0785 -2952.7764 14.568194 -2942.9613 10.001542 0 + 2100 320.4269 1226.2006 -2975.3676 -2952.7764 14.568194 -2942.9613 10.001542 0 + 2200 302.88235 -1238.8052 -2976.5099 -2954.8327 15.341787 -2945.6475 11.378724 0 + 2300 300.4349 2667.202 -2977.5329 -2954.8327 15.341787 -2945.6475 11.378724 0 + 2400 292.94691 -5532.1854 -2978.3724 -2956.7266 15.978754 -2948.1844 12.597017 0 + 2500 286.12064 4647.3841 -2979.2217 -2956.7266 15.978754 -2948.1844 12.597017 0 + 2600 290.74305 -1950.526 -2979.9142 -2958.4592 16.485773 -2950.559 13.653575 0 + 2700 281.51347 937.60472 -2980.4808 -2958.4592 16.485773 -2950.559 13.653575 0 + 2800 279.71836 -801.62498 -2980.8899 -2960.032 16.869365 -2952.7764 14.568194 0 + 2900 277.41241 609.21495 -2981.1721 -2960.032 16.869365 -2952.7764 14.568194 0 + 3000 281.31161 -760.27203 -2981.3003 -2961.4399 17.128547 -2954.8327 15.341787 0 + 3100 284.72904 315.53038 -2981.297 -2961.4399 17.128547 -2954.8327 15.341787 0 + 3200 278.39445 516.25074 -2981.1224 -2962.6768 17.263037 -2956.7266 15.978754 0 + 3300 294.46998 -655.06212 -2980.8266 -2962.6768 17.263037 -2956.7266 15.978754 0 + 3400 290.04647 788.30424 -2980.3963 -2963.7417 17.280979 -2958.4592 16.485773 0 + 3500 283.218 -844.33188 -2979.8504 -2963.7417 17.280979 -2958.4592 16.485773 0 + 3600 288.76031 1339.2734 -2979.2382 -2964.6345 17.192698 -2960.032 16.869365 0 + 3700 289.44519 -3015.7161 -2978.5394 -2964.6345 17.192698 -2960.032 16.869365 0 + 3800 309.04206 5579.3265 -2977.8282 -2965.3649 17.01845 -2961.4399 17.128547 0 + 3900 309.34588 -4255.5213 -2977.1281 -2965.3649 17.01845 -2961.4399 17.128547 0 + 4000 305.79444 2358.1383 -2976.5251 -2965.9537 16.784519 -2962.6768 17.263037 0 + 4100 309.12957 -1401.6484 -2975.9173 -2965.9537 16.784519 -2962.6768 17.263037 0 + 4200 309.41928 1180.4111 -2975.3857 -2966.4277 16.516135 -2963.7417 17.280979 0 + 4300 299.88949 -1549.6591 -2974.927 -2966.4277 16.516135 -2963.7417 17.280979 0 + 4400 319.09918 1937.7006 -2974.5598 -2966.8138 16.232551 -2964.6345 17.192698 0 + 4500 326.48719 -1489.2073 -2974.311 -2966.8138 16.232551 -2964.6345 17.192698 0 + 4600 310.93392 37.586899 -2974.1959 -2967.1394 15.948448 -2965.3649 17.01845 0 + 4700 314.28994 317.12347 -2974.1763 -2967.1394 15.948448 -2965.3649 17.01845 0 + 4800 309.88756 -698.72705 -2974.2892 -2967.4334 15.675606 -2965.9537 16.784519 0 + 4900 309.53444 962.42921 -2974.5261 -2967.4334 15.675606 -2965.9537 16.784519 0 + 5000 316.06666 -1869.3275 -2974.8492 -2967.7182 15.421633 -2966.4277 16.516135 0 + 5100 304.82485 4042.6797 -2975.2715 -2967.7182 15.421633 -2966.4277 16.516135 0 + 5200 307.75342 -5058.4814 -2975.7195 -2969.5853 13.236776 -2966.8138 16.232551 0 + 5300 298.83511 3096.4566 -2976.3329 -2969.5853 13.236776 -2966.8138 16.232551 0 + 5400 296.85413 -1929.1654 -2976.8797 -2971.2747 11.121537 -2967.1394 15.948448 0 + 5500 295.88343 1449.3005 -2977.4488 -2971.2747 11.121537 -2967.1394 15.948448 0 + 5600 305.59328 -1504.0321 -2977.9573 -2972.77 9.1579616 -2967.4334 15.675606 0 + 5700 293.40683 2579.0134 -2978.4364 -2972.77 9.1579616 -2967.4334 15.675606 0 + 5800 297.93644 -2742.705 -2978.8276 -2974.0625 7.4101102 -2967.7182 15.421633 0 + 5900 290.39408 1189.4042 -2979.2224 -2974.0625 7.4101102 -2967.7182 15.421633 0 + 6000 293.73148 -232.54292 -2979.503 -2975.1594 5.8959922 -2969.5853 13.236776 0 + 6100 292.04933 -168.30971 -2979.6898 -2975.1594 5.8959922 -2969.5853 13.236776 0 + 6200 299.23747 839.17828 -2979.7883 -2976.0647 4.6378408 -2971.2747 11.121537 0 + 6300 294.92201 -1597.9426 -2979.7975 -2976.0647 4.6378408 -2971.2747 11.121537 0 + 6400 291.7185 3411.2916 -2979.6978 -2976.7848 3.643826 -2972.77 9.1579616 0 + 6500 285.34227 -4280.7968 -2979.4874 -2976.7848 3.643826 -2972.77 9.1579616 0 + 6600 295.53838 2138.7496 -2979.2799 -2977.3265 2.9178925 -2974.0625 7.4101102 0 + 6700 288.54718 -1818.7662 -2978.9379 -2977.3265 2.9178925 -2974.0625 7.4101102 0 + 6800 290.41342 2175.3559 -2978.543 -2977.7009 2.4532223 -2975.1594 5.8959922 0 + 6900 296.34456 -4782.08 -2978.0362 -2977.7009 2.4532223 -2975.1594 5.8959922 0 + 7000 303.74314 5905.219 -2977.577 -2977.9137 2.2279716 -2976.0647 4.6378408 0 + 7100 303.90284 -3291.7627 -2977.1308 -2977.9137 2.2279716 -2976.0647 4.6378408 0 + 7200 296.13966 2209.574 -2976.7001 -2977.9829 2.1708943 -2976.7848 3.643826 0 + 7300 295.79694 -1609.1898 -2976.2816 -2977.9829 2.1708943 -2976.7848 3.643826 0 + 7400 306.53289 988.50902 -2975.8992 -2977.931 2.1935882 -2977.3265 2.9178925 0 + 7500 303.89992 -631.22838 -2975.5597 -2977.931 2.1935882 -2977.3265 2.9178925 0 + 7600 303.83684 -348.48744 -2975.3074 -2977.7831 2.2226664 -2977.7009 2.4532223 0 + 7700 309.67313 1350.9414 -2975.1279 -2977.7831 2.2226664 -2977.7009 2.4532223 0 + 7800 309.74314 -1182.8905 -2975.0174 -2977.5683 2.2106484 -2977.9137 2.2279716 0 + 7900 309.42429 999.08033 -2975.0089 -2977.5683 2.2106484 -2977.9137 2.2279716 0 + 8000 315.51872 -1337.8894 -2975.0791 -2977.3233 2.1379295 -2977.9829 2.1708943 0 + 8100 314.80533 2392.3424 -2975.25 -2977.3233 2.1379295 -2977.9829 2.1708943 0 + 8200 303.80236 -3224.5976 -2975.4744 -2977.0851 2.0176342 -2977.931 2.1935882 0 + 8300 295.0505 3296.6912 -2975.8196 -2977.0851 2.0176342 -2977.931 2.1935882 0 + 8400 302.4154 -3314.5096 -2976.1586 -2976.8877 1.883051 -2977.7831 2.2226664 1 + 8500 300.95491 2971.1291 -2976.5859 -2976.8877 1.883051 -2977.7831 2.2226664 1 + 8600 301.68919 -2297.6673 -2976.9953 -2976.7596 1.785401 -2977.5683 2.2106484 1 + 8700 291.21002 1477.5703 -2977.4323 -2976.7596 1.785401 -2977.5683 2.2106484 1 + 8800 305.87126 -1085.459 -2977.8247 -2976.7169 1.7541517 -2977.3233 2.1379295 1 + 8900 296.17567 777.95805 -2978.2081 -2976.7169 1.7541517 -2977.3233 2.1379295 1 +Fix halt condition for fix-id 3 met on step 9000 with value 1 (src/fix_halt.cpp:310) + 9000 295.71917 -425.00708 -2978.5264 -2976.7595 1.7755885 -2977.0851 2.0176342 1 +Loop time of 42.1758 on 1 procs for 9000 steps with 864 atoms + +Performance: 36.874 ns/day, 0.651 hours/ns, 213.393 timesteps/s, 184.371 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 41.126 | 41.126 | 41.126 | 0.0 | 97.51 +Neigh | 0.0078787 | 0.0078787 | 0.0078787 | 0.0 | 0.02 +Comm | 0.26508 | 0.26508 | 0.26508 | 0.0 | 0.63 +Output | 0.0096224 | 0.0096224 | 0.0096224 | 0.0 | 0.02 +Modify | 0.65597 | 0.65597 | 0.65597 | 0.0 | 1.56 +Other | | 0.1108 | | | 0.26 + +Nlocal: 864 ave 864 max 864 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3767 ave 3767 max 3767 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 96746 ave 96746 max 96746 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 96746 +Ave neighs/atom = 111.97454 +Neighbor list builds = 1 +Dangerous builds = 0 + +Total wall time: 0:00:42 diff --git a/examples/PACKAGES/moments/log.02May2025.converge.g++.4 b/examples/PACKAGES/moments/log.02May2025.converge.g++.4 new file mode 100644 index 00000000000..172f14d4f48 --- /dev/null +++ b/examples/PACKAGES/moments/log.02May2025.converge.g++.4 @@ -0,0 +1,171 @@ +LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# create pure copper system +units metal +lattice fcc 3.75 +Lattice spacing in x,y,z = 3.75 3.75 3.75 +region box block 0 6 0 6 0 6 +create_box 2 box +Created orthogonal box = (0 0 0) to (22.5 22.5 22.5) + 1 by 2 by 2 MPI processor grid + +timestep 0.002 +create_atoms 1 box +Created 864 atoms + using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5) + create_atoms CPU = 0.001 seconds + +pair_style eam/alloy +pair_coeff * * AlCu.eam.alloy Cu Al + +# Initialize to a high temperature, then cool in npt ensemble +velocity all create 1000.0 6567345 +fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt) +fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt) +fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111 + +variable toteng equal "etotal" +fix 2 all ave/moments 10 500 200 v_toteng mean stddev history 5 + +variable conv equal "(f_2[2] < 2) && (f_2[2][1] < f_2[2][5])" +fix 3 all halt 1000 v_conv == 1 + +thermo_style custom step temp press etotal f_2[*][1] f_2[*][5] v_conv + +thermo 100 +run 10000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.6825 + ghost atom cutoff = 8.6825 + binsize = 4.34125, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.42 | 3.42 | 3.42 Mbytes + Step Temp Press TotEng f_2[1][1] f_2[2][1] f_2[1][5] f_2[2][5] v_conv + 0 1000 -107410.22 -2884.9159 0 0 0 0 0 + 100 492.38014 -134.33622 -2928.6874 0 0 0 0 0 + 200 484.82396 -214.26318 -2931.4603 -2928.6979 2.1805063 0 0 0 + 300 476.69743 15.78678 -2934.0022 -2928.6979 2.1805063 0 0 0 + 400 482.51415 141.67184 -2936.9347 -2931.4437 3.3715811 0 0 0 + 500 455.45411 2.4424602 -2939.9649 -2931.4437 3.3715811 0 0 0 + 600 455.20054 -6.8170934 -2943.0454 -2934.339 5.0598781 0 0 0 + 700 429.81168 -75.812923 -2946.0438 -2934.339 5.0598781 0 0 0 + 800 428.22097 604.18705 -2948.9285 -2937.2965 6.813037 0 0 0 + 900 399.10914 -3622.6904 -2951.7252 -2937.2965 6.813037 0 0 0 + 1000 394.62543 7905.9041 -2954.2925 -2940.2044 8.4668749 -2928.6979 2.1805063 0 + 1100 404.27007 -2565.5508 -2956.9736 -2940.2044 8.4668749 -2928.6979 2.1805063 0 + 1200 368.47178 741.43707 -2959.4264 -2943.0151 9.9914785 -2931.4437 3.3715811 0 + 1300 360.91266 -267.08372 -2961.69 -2943.0151 9.9914785 -2931.4437 3.3715811 0 + 1400 356.74405 158.09093 -2963.8501 -2945.696 11.36357 -2934.339 5.0598781 0 + 1500 335.45696 -71.007783 -2965.8817 -2945.696 11.36357 -2934.339 5.0598781 0 + 1600 331.01199 -454.90004 -2967.7708 -2948.2278 12.577884 -2937.2965 6.813037 0 + 1700 329.223 2428.4284 -2969.5452 -2948.2278 12.577884 -2937.2965 6.813037 0 + 1800 327.61481 -4757.648 -2971.1105 -2950.5985 13.632251 -2940.2044 8.4668749 0 + 1900 318.18741 2226.7765 -2972.6906 -2950.5985 13.632251 -2940.2044 8.4668749 0 + 2000 308.79313 -1089.8603 -2974.0899 -2952.8123 14.545164 -2943.0151 9.9914785 0 + 2100 303.32047 757.53534 -2975.3597 -2952.8123 14.545164 -2943.0151 9.9914785 0 + 2200 307.41102 -837.97246 -2976.4966 -2954.8654 15.317558 -2945.696 11.36357 0 + 2300 303.01088 1618.29 -2977.5454 -2954.8654 15.317558 -2945.696 11.36357 0 + 2400 297.59385 -3233.8282 -2978.4064 -2956.7565 15.953758 -2948.2278 12.577884 0 + 2500 288.72232 5209.2099 -2979.1999 -2956.7565 15.953758 -2948.2278 12.577884 0 + 2600 298.92201 -2193.618 -2979.8873 -2958.4845 16.457635 -2950.5985 13.632251 0 + 2700 282.61818 765.88178 -2980.4563 -2958.4845 16.457635 -2950.5985 13.632251 0 + 2800 273.63104 -389.49749 -2980.8636 -2960.0533 16.839029 -2952.8123 14.545164 0 + 2900 274.12166 -9.2552992 -2981.1421 -2960.0533 16.839029 -2952.8123 14.545164 0 + 3000 279.43592 212.25445 -2981.2716 -2961.4578 17.096628 -2954.8654 15.317558 0 + 3100 291.10071 -1139.205 -2981.2475 -2961.4578 17.096628 -2954.8654 15.317558 0 + 3200 281.53171 3124.6411 -2981.0818 -2962.6921 17.230604 -2956.7565 15.953758 0 + 3300 277.0223 -2795.9494 -2980.7825 -2962.6921 17.230604 -2956.7565 15.953758 0 + 3400 284.8443 1587.8876 -2980.3701 -2963.754 17.247489 -2958.4845 16.457635 0 + 3500 281.19 -1143.0785 -2979.8374 -2963.754 17.247489 -2958.4845 16.457635 0 + 3600 296.58287 1156.4706 -2979.2182 -2964.645 17.159411 -2960.0533 16.839029 0 + 3700 297.24517 -1888.4993 -2978.5352 -2964.645 17.159411 -2960.0533 16.839029 0 + 3800 290.81586 3843.3483 -2977.8509 -2965.3746 16.985916 -2961.4578 17.096628 0 + 3900 300.39456 -5584.8386 -2977.0837 -2965.3746 16.985916 -2961.4578 17.096628 0 + 4000 306.15811 3310.0105 -2976.5086 -2965.9619 16.752214 -2962.6921 17.230604 0 + 4100 295.907 -1475.0458 -2975.9096 -2965.9619 16.752214 -2962.6921 17.230604 0 + 4200 322.70162 933.76586 -2975.3867 -2966.4348 16.484219 -2963.754 17.247489 0 + 4300 306.69631 -512.7048 -2974.9324 -2966.4348 16.484219 -2963.754 17.247489 0 + 4400 309.23776 226.77219 -2974.5791 -2966.8208 16.201471 -2964.645 17.159411 0 + 4500 313.15783 508.29785 -2974.3263 -2966.8208 16.201471 -2964.645 17.159411 0 + 4600 316.26151 -2043.7571 -2974.1697 -2967.1463 15.918137 -2965.3746 16.985916 0 + 4700 312.27329 1831.682 -2974.1732 -2967.1463 15.918137 -2965.3746 16.985916 0 + 4800 307.61066 -1476.0019 -2974.2885 -2967.4397 15.645834 -2965.9619 16.752214 0 + 4900 305.73489 1303.4848 -2974.5506 -2967.4397 15.645834 -2965.9619 16.752214 0 + 5000 309.3774 -1574.6812 -2974.8687 -2967.7249 15.392787 -2966.4348 16.484219 0 + 5100 304.8602 2679.7476 -2975.3082 -2967.7249 15.392787 -2966.4348 16.484219 0 + 5200 297.54226 -5008.0905 -2975.7443 -2969.5904 13.211657 -2966.8208 16.201471 0 + 5300 306.18872 4840.4175 -2976.324 -2969.5904 13.211657 -2966.8208 16.201471 0 + 5400 299.57661 -2513.1706 -2976.8842 -2971.2774 11.099846 -2967.1463 15.918137 0 + 5500 302.30844 1301.3525 -2977.4539 -2971.2774 11.099846 -2967.1463 15.918137 0 + 5600 302.11038 -760.79712 -2977.9764 -2972.7712 9.1381778 -2967.4397 15.645834 0 + 5700 294.49825 718.67318 -2978.4584 -2972.7712 9.1381778 -2967.4397 15.645834 0 + 5800 305.97636 -478.64224 -2978.8638 -2974.0628 7.3929182 -2967.7249 15.392787 0 + 5900 291.93868 -419.74179 -2979.2292 -2974.0628 7.3929182 -2967.7249 15.392787 0 + 6000 289.50667 859.85085 -2979.5018 -2975.1575 5.8837236 -2969.5904 13.211657 0 + 6100 305.70118 -933.35917 -2979.6877 -2975.1575 5.8837236 -2969.5904 13.211657 0 + 6200 284.37805 1526.0707 -2979.806 -2976.062 4.6281363 -2971.2774 11.099846 0 + 6300 291.08863 -2156.6708 -2979.8064 -2976.062 4.6281363 -2971.2774 11.099846 0 + 6400 295.99073 2819.8245 -2979.7378 -2976.7827 3.6358684 -2972.7712 9.1381778 0 + 6500 298.06769 -3396.3504 -2979.5428 -2976.7827 3.6358684 -2972.7712 9.1381778 0 + 6600 301.78514 5496.6525 -2979.2768 -2977.3261 2.9112079 -2974.0628 7.3929182 0 + 6700 290.80665 -5229.4989 -2978.9177 -2977.3261 2.9112079 -2974.0628 7.3929182 0 + 6800 296.75761 2401.7807 -2978.5996 -2977.7014 2.4473856 -2975.1575 5.8837236 0 + 6900 295.77553 -1521.6269 -2978.1619 -2977.7014 2.4473856 -2975.1575 5.8837236 0 + 7000 303.59015 1530.7255 -2977.7097 -2977.9176 2.2219164 -2976.062 4.6281363 0 + 7100 297.51038 -3016.4426 -2977.2025 -2977.9176 2.2219164 -2976.062 4.6281363 0 + 7200 293.53789 2705.9808 -2976.7651 -2977.9894 2.1638143 -2976.7827 3.6358684 0 + 7300 301.78809 -1042.1076 -2976.3388 -2977.9894 2.1638143 -2976.7827 3.6358684 0 + 7400 307.50053 214.56923 -2975.9581 -2977.9394 2.1852009 -2977.3261 2.9112079 0 + 7500 301.98985 281.86495 -2975.6146 -2977.9394 2.1852009 -2977.3261 2.9112079 0 + 7600 318.37347 -1145.7795 -2975.3473 -2977.7949 2.2136707 -2977.7014 2.4473856 0 + 7700 314.94512 4536.9887 -2975.1351 -2977.7949 2.2136707 -2977.7014 2.4473856 0 + 7800 312.91485 -2980.6408 -2975.0156 -2977.5818 2.2038198 -2977.9176 2.2219164 0 + 7900 310.06854 2244.3877 -2975.0094 -2977.5818 2.2038198 -2977.9176 2.2219164 0 + 8000 308.55007 -2427.1464 -2975.0491 -2977.3378 2.1348358 -2977.9894 2.1638143 0 + 8100 323.02796 3187.4728 -2975.2081 -2977.3378 2.1348358 -2977.9894 2.1638143 0 + 8200 327.05029 -6447.7875 -2975.3162 -2977.0986 2.0196599 -2977.9394 2.1852009 0 + 8300 311.194 4273.1174 -2975.7217 -2977.0986 2.0196599 -2977.9394 2.1852009 0 + 8400 290.61931 -2301.019 -2976.0963 -2976.8989 1.8918948 -2977.7949 2.2136707 1 + 8500 314.00559 1966.1297 -2976.5206 -2976.8989 1.8918948 -2977.7949 2.2136707 1 + 8600 288.26541 -1608.4524 -2976.9304 -2976.7685 1.7971228 -2977.5818 2.2038198 1 + 8700 298.92083 1353.9988 -2977.355 -2976.7685 1.7971228 -2977.5818 2.2038198 1 + 8800 299.97274 -638.68301 -2977.766 -2976.722 1.7650747 -2977.3378 2.1348358 1 + 8900 300.66443 -279.62514 -2978.1476 -2976.722 1.7650747 -2977.3378 2.1348358 1 +Fix halt condition for fix-id 3 met on step 9000 with value 1 (src/fix_halt.cpp:310) + 9000 290.44715 489.06352 -2978.4892 -2976.7631 1.7846181 -2977.0986 2.0196599 1 +Loop time of 14.7347 on 4 procs for 9000 steps with 864 atoms + +Performance: 105.547 ns/day, 0.227 hours/ns, 610.804 timesteps/s, 527.735 katom-step/s +92.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.565 | 11.474 | 12.015 | 16.1 | 77.87 +Neigh | 0.0020313 | 0.0020966 | 0.002163 | 0.1 | 0.01 +Comm | 2.008 | 2.5374 | 3.4278 | 33.5 | 17.22 +Output | 0.0030284 | 0.0036299 | 0.0051776 | 1.5 | 0.02 +Modify | 0.42442 | 0.43307 | 0.44329 | 1.0 | 2.94 +Other | | 0.2849 | | | 1.93 + +Nlocal: 216 ave 224 max 204 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Nghost: 2147 ave 2159 max 2139 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Neighs: 24185.8 ave 26045 max 21309 min +Histogram: 1 0 0 0 0 1 0 0 0 2 + +Total # of neighbors = 96743 +Ave neighs/atom = 111.97106 +Neighbor list builds = 1 +Dangerous builds = 0 + +Total wall time: 0:00:14 diff --git a/examples/PACKAGES/moments/log.02May2025.simple.g++.1 b/examples/PACKAGES/moments/log.02May2025.simple.g++.1 new file mode 100644 index 00000000000..3a2fe80beb3 --- /dev/null +++ b/examples/PACKAGES/moments/log.02May2025.simple.g++.1 @@ -0,0 +1,177 @@ +LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# create pure copper system +units metal +lattice fcc 3.75 +Lattice spacing in x,y,z = 3.75 3.75 3.75 +region box block 0 6 0 6 0 6 +create_box 2 box +Created orthogonal box = (0 0 0) to (22.5 22.5 22.5) + 1 by 1 by 1 MPI processor grid + +timestep 0.002 +create_atoms 1 box +Created 864 atoms + using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5) + create_atoms CPU = 0.001 seconds + +pair_style eam/alloy +pair_coeff * * AlCu.eam.alloy Cu Al + +# Initialize to a high temperature, then cool in npt ensemble +velocity all create 1000.0 6567345 +fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt) +fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt) +fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111 + +variable toteng equal "etotal" +fix 2 all ave/moments 5 200 100 v_toteng mean stddev variance skew kurtosis + +thermo_style custom step temp press etotal f_2[*] + +thermo 100 +run 10000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.6825 + ghost atom cutoff = 8.6825 + binsize = 4.34125, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.484 | 3.484 | 3.484 Mbytes + Step Temp Press TotEng f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] + 0 1000 -107410.22 -2884.9159 0 0 0 0 0 + 100 512.04214 -124.66263 -2928.6 -2927.1688 1.6797138 2.8214386 2.5218138 6.164012 + 200 479.34328 -136.26635 -2931.3905 -2928.6374 1.9791406 3.9169976 1.3377745 3.2426285 + 300 480.05298 128.92946 -2933.9233 -2929.9825 2.5401119 6.4521682 0.66415393 0.77130236 + 400 471.83641 -29.253334 -2936.8631 -2931.346 3.2640831 10.654239 0.29075579 -0.26904542 + 500 456.96309 -274.69336 -2939.9081 -2932.7721 4.1077082 16.873267 0.094954709 -0.72240572 + 600 450.32413 14.606227 -2942.973 -2934.2328 4.9928765 24.928816 0.0090731063 -0.93757177 + 700 431.71192 -45.641261 -2946.006 -2935.7111 5.8871117 34.658084 -0.024573652 -1.0540107 + 800 436.4217 589.91981 -2948.8885 -2937.1871 6.762411 45.730202 -0.028553126 -1.1275153 + 900 407.84688 -3728.1499 -2951.6643 -2938.652 7.6129868 57.957569 -0.020186137 -1.172618 + 1000 401.69178 6695.3653 -2954.2959 -2940.0921 8.423174 70.949861 -0.0018224075 -1.2051609 + 1100 370.87469 -2294.843 -2956.9413 -2942.9469 8.384346 70.297257 0.016964628 -1.2643199 + 1200 375.15562 704.6568 -2959.3841 -2945.7589 8.3201293 69.224551 0.070500644 -1.2400262 + 1300 371.09077 -493.04016 -2961.6803 -2948.5516 8.1425118 66.300499 0.11183042 -1.2099873 + 1400 365.88512 490.98174 -2963.8365 -2951.2897 7.8673969 61.895934 0.13639588 -1.198071 + 1500 358.42655 -218.94911 -2965.8652 -2953.9337 7.5491659 56.989906 0.15564307 -1.1896984 + 1600 329.08402 56.411923 -2967.7662 -2956.467 7.2016413 51.863637 0.17198437 -1.186472 + 1700 317.74207 1192.918 -2969.557 -2958.8765 6.8379658 46.757776 0.19041811 -1.1812241 + 1800 331.98966 -2205.7213 -2971.1465 -2961.1601 6.4614065 41.749774 0.20925197 -1.1714131 + 1900 330.96814 1401.3066 -2972.6923 -2963.3191 6.0867317 37.048302 0.22552163 -1.1523125 + 2000 315.41816 -909.41909 -2974.0785 -2965.3567 5.7020261 32.513101 0.2328316 -1.1454375 + 2100 320.4269 1226.2006 -2975.3676 -2967.2609 5.3260556 28.366869 0.24130517 -1.1432352 + 2200 302.88235 -1238.8052 -2976.5099 -2969.0355 4.9584282 24.58601 0.25200271 -1.141699 + 2300 300.4349 2667.202 -2977.5329 -2970.6815 4.5986371 21.147463 0.26764984 -1.1380521 + 2400 292.94691 -5532.1854 -2978.3724 -2972.201 4.2403749 17.980779 0.28797864 -1.1357902 + 2500 286.12064 4647.3841 -2979.2217 -2973.5946 3.8875889 15.113348 0.31556585 -1.1249025 + 2600 290.74305 -1950.526 -2979.9142 -2974.8686 3.5422986 12.547879 0.34719546 -1.0987558 + 2700 281.51347 937.60472 -2980.4808 -2976.0235 3.1955646 10.211633 0.38268676 -1.0664838 + 2800 279.71836 -801.62498 -2980.8899 -2977.0588 2.844105 8.0889331 0.41930147 -1.0460672 + 2900 277.41241 609.21495 -2981.1721 -2977.9673 2.4956133 6.2280855 0.47337432 -1.0140054 + 3000 281.31161 -760.27203 -2981.3003 -2978.7489 2.1466012 4.6078967 0.55325134 -0.95161956 + 3100 284.72904 315.53038 -2981.297 -2979.4023 1.7929581 3.2146986 0.66481771 -0.84726207 + 3200 278.39445 516.25074 -2981.1224 -2979.9226 1.4369984 2.0649644 0.82583409 -0.63830994 + 3300 294.46998 -655.06212 -2980.8266 -2980.3134 1.0905211 1.1892364 1.0357766 -0.22841943 + 3400 290.04647 788.30424 -2980.3963 -2980.5732 0.77030961 0.59337689 1.1867647 0.34447355 + 3500 283.218 -844.33188 -2979.8504 -2980.6995 0.54590076 0.29800764 0.78163948 -0.42619888 + 3600 288.76031 1339.2734 -2979.2382 -2980.6921 0.56032295 0.31396181 0.83603869 -0.30853278 + 3700 289.44519 -3015.7161 -2978.5394 -2980.5581 0.77708069 0.60385439 1.0796997 -0.022962365 + 3800 309.04206 5579.3265 -2977.8282 -2980.3052 1.0531468 1.1091181 0.890018 -0.56034495 + 3900 309.34588 -4255.5213 -2977.1281 -2979.9487 1.3153981 1.7302721 0.65242676 -0.95498589 + 4000 305.79444 2358.1383 -2976.5251 -2979.5068 1.5325477 2.3487025 0.44420123 -1.1839975 + 4100 309.12957 -1401.6484 -2975.9173 -2978.9985 1.6923829 2.86416 0.26850538 -1.3006942 + 4200 309.41928 1180.4111 -2975.3857 -2978.4446 1.7941259 3.2188877 0.11443933 -1.3365167 + 4300 299.88949 -1549.6591 -2974.927 -2977.8616 1.8268192 3.3372683 -0.018659059 -1.3293426 + 4400 319.09918 1937.7006 -2974.5598 -2977.273 1.7942266 3.219249 -0.13743367 -1.2958767 + 4500 326.48719 -1489.2073 -2974.311 -2976.7017 1.7042328 2.9044096 -0.25309558 -1.2385503 + 4600 310.93392 37.586899 -2974.1959 -2976.1697 1.5590672 2.4306905 -0.3757949 -1.1641151 + 4700 314.28994 317.12347 -2974.1763 -2975.6978 1.3661244 1.8662958 -0.51792367 -1.0609001 + 4800 309.88756 -698.72705 -2974.2892 -2975.3021 1.1422822 1.3048085 -0.69587053 -0.87319738 + 4900 309.53444 962.42921 -2974.5261 -2974.9944 0.89961859 0.80931361 -0.91892105 -0.49661907 + 5000 316.06666 -1869.3275 -2974.8492 -2974.7804 0.65817496 0.43319428 -1.0974595 0.048447651 + 5100 304.82485 4042.6797 -2975.2715 -2974.6661 0.47073268 0.22158926 -0.82059377 -0.31531887 + 5200 307.75342 -5058.4814 -2975.7195 -2974.6547 0.44733518 0.20010876 -0.68956594 -0.65171579 + 5300 298.83511 3096.4566 -2976.3329 -2974.7467 0.60599527 0.36723026 -1.0652601 0.032591262 + 5400 296.85413 -1929.1654 -2976.8797 -2974.9367 0.82832935 0.68612952 -0.91576774 -0.50322222 + 5500 295.88343 1449.3005 -2977.4488 -2975.215 1.044317 1.090598 -0.67574925 -0.92510515 + 5600 305.59328 -1504.0321 -2977.9573 -2975.5653 1.2243609 1.4990595 -0.46160433 -1.1708115 + 5700 293.40683 2579.0134 -2978.4364 -2975.97 1.3577316 1.843435 -0.27746111 -1.2993802 + 5800 297.93644 -2742.705 -2978.8276 -2976.411 1.4332742 2.054275 -0.11245859 -1.3584974 + 5900 290.39408 1189.4042 -2979.2224 -2976.8733 1.4576633 2.1247823 0.030209056 -1.3466833 + 6000 293.73148 -232.54292 -2979.503 -2977.3408 1.4300816 2.0451335 0.15663025 -1.2965878 + 6100 292.04933 -168.30971 -2979.6898 -2977.7936 1.3523929 1.8289665 0.28027258 -1.2214523 + 6200 299.23747 839.17828 -2979.7883 -2978.2154 1.2284868 1.5091798 0.40149929 -1.1382373 + 6300 294.92201 -1597.9426 -2979.7975 -2978.589 1.072002 1.1491883 0.53769821 -1.0262094 + 6400 291.7185 3411.2916 -2979.6978 -2978.9013 0.89165749 0.79505308 0.70748196 -0.83601078 + 6500 285.34227 -4280.7968 -2979.4874 -2979.1407 0.69727552 0.48619315 0.91500724 -0.4890805 + 6600 295.53838 2138.7496 -2979.2799 -2979.3084 0.50938648 0.25947459 1.0827149 -0.0043801382 + 6700 288.54718 -1818.7662 -2978.9379 -2979.3979 0.3658125 0.13381879 0.85573626 -0.20104653 + 6800 290.41342 2175.3559 -2978.543 -2979.4085 0.34439248 0.11860618 0.70989241 -0.55138716 + 6900 296.34456 -4782.08 -2978.0362 -2979.3362 0.47081063 0.22166265 1.1051059 0.16381282 + 7000 303.74314 5905.219 -2977.577 -2979.182 0.65635739 0.43080502 0.97456755 -0.34269231 + 7100 303.90284 -3291.7627 -2977.1308 -2978.9595 0.83412944 0.69577192 0.71973637 -0.85687335 + 7200 296.13966 2209.574 -2976.7001 -2978.6767 0.98885368 0.97783159 0.50554418 -1.124705 + 7300 295.79694 -1609.1898 -2976.2816 -2978.3446 1.1093729 1.2307082 0.32952142 -1.2657581 + 7400 306.53289 988.50902 -2975.8992 -2977.977 1.1910167 1.4185209 0.17936365 -1.331845 + 7500 303.89992 -631.22838 -2975.5597 -2977.5901 1.2352698 1.5258915 0.033110856 -1.3362459 + 7600 303.83684 -348.48744 -2975.3074 -2977.1915 1.2312686 1.5160224 -0.094817417 -1.3063491 + 7700 309.67313 1350.9414 -2975.1279 -2976.7984 1.1829266 1.3993154 -0.21343083 -1.2573517 + 7800 309.74314 -1182.8905 -2975.0174 -2976.4294 1.0913021 1.1909402 -0.3401118 -1.198459 + 7900 309.42429 999.08033 -2975.0089 -2976.0995 0.96393318 0.92916717 -0.48456322 -1.1149956 + 8000 315.51872 -1337.8894 -2975.0791 -2975.822 0.81535467 0.66480324 -0.67906685 -0.90499956 + 8100 314.80533 2392.3424 -2975.25 -2975.6019 0.64582022 0.41708376 -0.90521871 -0.5328796 + 8200 303.80236 -3224.5976 -2975.4744 -2975.4481 0.47449379 0.22514436 -1.0884377 -0.00018150871 + 8300 295.0505 3296.6912 -2975.8196 -2975.3667 0.34164698 0.11672266 -0.83269043 -0.31809119 + 8400 302.4154 -3314.5096 -2976.1586 -2975.3606 0.32904826 0.10827276 -0.73500255 -0.57861735 + 8500 300.95491 2971.1291 -2976.5859 -2975.4288 0.44584452 0.19877734 -1.0760301 0.014924509 + 8600 301.68919 -2297.6673 -2976.9953 -2975.5682 0.60852433 0.37030186 -0.91802963 -0.5143582 + 8700 291.21002 1477.5703 -2977.4323 -2975.7733 0.76843347 0.59048999 -0.68059043 -0.92051715 + 8800 305.87126 -1085.459 -2977.8247 -2976.0327 0.90672273 0.82214612 -0.47413162 -1.1492716 + 8900 296.17567 777.95805 -2978.2081 -2976.3349 1.0129061 1.0259789 -0.29734681 -1.271416 + 9000 295.71917 -425.00708 -2978.5264 -2976.6672 1.0786137 1.1634075 -0.14055755 -1.3302079 + 9100 296.85578 -533.46289 -2978.8197 -2977.0152 1.1000855 1.2101882 0.0045950751 -1.3434868 + 9200 293.949 605.27065 -2979.0349 -2977.3702 1.0854405 1.1781811 0.123965 -1.3093197 + 9300 289.11704 -896.44753 -2979.1981 -2977.7166 1.0353526 1.071955 0.23898813 -1.2558296 + 9400 285.34521 1181.7542 -2979.2879 -2978.0404 0.95298596 0.90818224 0.36461645 -1.1736585 + 9500 296.17714 -2503.9848 -2979.2668 -2978.3301 0.8407037 0.70678272 0.50841734 -1.0540275 + 9600 296.43744 4912.6395 -2979.1829 -2978.5736 0.70352404 0.49494608 0.68312042 -0.86335848 + 9700 288.63317 -3935.8902 -2979.0381 -2978.7635 0.55322477 0.30605764 0.88509388 -0.54108379 + 9800 296.27133 1365.4106 -2978.8723 -2978.8969 0.40665162 0.16536554 1.0460992 -0.092552905 + 9900 299.37628 -1267.2668 -2978.5934 -2978.9673 0.29467695 0.086834506 0.80391757 -0.38307943 + 10000 296.60645 1950.1018 -2978.2725 -2978.9739 0.28169006 0.079349287 0.70171659 -0.62026504 +Loop time of 47.4814 on 1 procs for 10000 steps with 864 atoms + +Performance: 36.393 ns/day, 0.659 hours/ns, 210.609 timesteps/s, 181.966 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 46.299 | 46.299 | 46.299 | 0.0 | 97.51 +Neigh | 0.010908 | 0.010908 | 0.010908 | 0.0 | 0.02 +Comm | 0.29643 | 0.29643 | 0.29643 | 0.0 | 0.62 +Output | 0.0090682 | 0.0090682 | 0.0090682 | 0.0 | 0.02 +Modify | 0.7406 | 0.7406 | 0.7406 | 0.0 | 1.56 +Other | | 0.1254 | | | 0.26 + +Nlocal: 864 ave 864 max 864 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3767 ave 3767 max 3767 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 96746 ave 96746 max 96746 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 96746 +Ave neighs/atom = 111.97454 +Neighbor list builds = 1 +Dangerous builds = 0 + +Total wall time: 0:00:47 diff --git a/examples/PACKAGES/moments/log.02May2025.simple.g++.4 b/examples/PACKAGES/moments/log.02May2025.simple.g++.4 new file mode 100644 index 00000000000..dde6be4aa36 --- /dev/null +++ b/examples/PACKAGES/moments/log.02May2025.simple.g++.4 @@ -0,0 +1,177 @@ +LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# create pure copper system +units metal +lattice fcc 3.75 +Lattice spacing in x,y,z = 3.75 3.75 3.75 +region box block 0 6 0 6 0 6 +create_box 2 box +Created orthogonal box = (0 0 0) to (22.5 22.5 22.5) + 1 by 2 by 2 MPI processor grid + +timestep 0.002 +create_atoms 1 box +Created 864 atoms + using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5) + create_atoms CPU = 0.010 seconds + +pair_style eam/alloy +pair_coeff * * AlCu.eam.alloy Cu Al + +# Initialize to a high temperature, then cool in npt ensemble +velocity all create 1000.0 6567345 +fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt) +fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt) +fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111 + +variable toteng equal "etotal" +fix 2 all ave/moments 5 200 100 v_toteng mean stddev variance skew kurtosis + +thermo_style custom step temp press etotal f_2[*] + +thermo 100 +run 10000 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.6825 + ghost atom cutoff = 8.6825 + binsize = 4.34125, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.42 | 3.42 | 3.42 Mbytes + Step Temp Press TotEng f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] + 0 1000 -107410.22 -2884.9159 0 0 0 0 0 + 100 492.38014 -134.33622 -2928.6874 -2927.2291 1.7092959 2.9216925 2.5081594 6.099781 + 200 484.82396 -214.26318 -2931.4603 -2928.71 2.0003214 4.0012857 1.3645049 3.3103886 + 300 476.69743 15.78678 -2934.0022 -2930.0515 2.5470901 6.4876682 0.6954232 0.86102766 + 400 482.51415 141.67184 -2936.9347 -2931.4152 3.2681043 10.680505 0.30641098 -0.22337036 + 500 455.45411 2.4424602 -2939.9649 -2932.8397 4.1076295 16.87262 0.10483325 -0.6997127 + 600 455.20054 -6.8170934 -2943.0454 -2934.2947 4.9842257 24.842506 0.018003661 -0.92490336 + 700 429.81168 -75.812923 -2946.0438 -2935.7704 5.8766819 34.53539 -0.019539731 -1.0444564 + 800 428.22097 604.18705 -2948.9285 -2937.2449 6.7522047 45.592268 -0.026384526 -1.1194924 + 900 399.10914 -3622.6904 -2951.7252 -2938.7094 7.6043904 57.826753 -0.019997758 -1.1658244 + 1000 394.62543 7905.9041 -2954.2925 -2940.15 8.4168551 70.84345 -0.0026187371 -1.2004009 + 1100 404.27007 -2565.5508 -2956.9736 -2943.0009 8.3722389 70.094384 0.015852037 -1.2665587 + 1200 368.47178 741.43707 -2959.4264 -2945.8091 8.3127243 69.101386 0.069744698 -1.2412651 + 1300 360.91266 -267.08372 -2961.69 -2948.5981 8.1334656 66.153263 0.1116445 -1.2129213 + 1400 356.74405 158.09093 -2963.8501 -2951.3302 7.8574973 61.740264 0.13825232 -1.1999727 + 1500 335.45696 -71.007783 -2965.8817 -2953.9689 7.5384846 56.82875 0.15915227 -1.1877331 + 1600 331.01199 -454.90004 -2967.7708 -2956.5 7.1862592 51.642321 0.17403957 -1.1840985 + 1700 329.223 2428.4284 -2969.5452 -2958.9073 6.8228029 46.55064 0.19027454 -1.1778276 + 1800 327.61481 -4757.648 -2971.1105 -2961.1863 6.4445074 41.531675 0.20819854 -1.1712539 + 1900 318.18741 2226.7765 -2972.6906 -2963.3396 6.0703365 36.848986 0.22378928 -1.1556732 + 2000 308.79313 -1089.8603 -2974.0899 -2965.3712 5.6913723 32.391718 0.23279863 -1.1445916 + 2100 303.32047 757.53534 -2975.3597 -2967.2741 5.3153102 28.252523 0.23857925 -1.1465858 + 2200 307.41102 -837.97246 -2976.4966 -2969.0433 4.9515105 24.517456 0.25216298 -1.1426077 + 2300 303.01088 1618.29 -2977.5454 -2970.6862 4.593227 21.097734 0.26914071 -1.1356519 + 2400 297.59385 -3233.8282 -2978.4064 -2972.2049 4.235209 17.936995 0.28804295 -1.1332908 + 2500 288.72232 5209.2099 -2979.1999 -2973.5963 3.8804647 15.058006 0.31533205 -1.1258312 + 2600 298.92201 -2193.618 -2979.8873 -2974.8649 3.5301507 12.461964 0.34927897 -1.1048024 + 2700 282.61818 765.88178 -2980.4563 -2976.0148 3.1852407 10.145758 0.3879755 -1.0655899 + 2800 273.63104 -389.49749 -2980.8636 -2977.0468 2.8322558 8.021673 0.4259426 -1.0370247 + 2900 274.12166 -9.2552992 -2981.1421 -2977.9525 2.4816703 6.1586877 0.47721359 -1.0061337 + 3000 279.43592 212.25445 -2981.2716 -2978.7309 2.1328425 4.5490171 0.5532015 -0.94983292 + 3100 291.10071 -1139.205 -2981.2475 -2979.3812 1.7828537 3.1785674 0.66452451 -0.83906914 + 3200 281.53171 3124.6411 -2981.0818 -2979.9003 1.4287164 2.0412304 0.81952022 -0.6386061 + 3300 277.0223 -2795.9494 -2980.7825 -2980.287 1.0830229 1.1729385 1.0186688 -0.26502454 + 3400 284.8443 1587.8876 -2980.3701 -2980.5435 0.76893619 0.59126286 1.1646672 0.27529682 + 3500 281.19 -1143.0785 -2979.8374 -2980.6693 0.54860209 0.30096426 0.79069857 -0.36626891 + 3600 296.58287 1156.4706 -2979.2182 -2980.6646 0.55745952 0.31076112 0.81914175 -0.31895116 + 3700 297.24517 -1888.4993 -2978.5352 -2980.5318 0.77195451 0.59591377 1.0713124 -0.027796216 + 3800 290.81586 3843.3483 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297.63931 2664.6535 -2979.0202 -2977.3033 1.1127042 1.2381106 0.090936095 -1.2913777 + 9300 297.9983 -4684.428 -2979.1316 -2977.6563 1.0596342 1.1228247 0.20756305 -1.2867214 + 9400 285.14009 2779.1548 -2979.2804 -2977.9868 0.98034602 0.96107833 0.33668495 -1.2294268 + 9500 284.11569 -2437.5003 -2979.2918 -2978.2852 0.87286876 0.76189987 0.48407552 -1.1274969 + 9600 291.97193 2772.1396 -2979.2473 -2978.5402 0.74294711 0.55197041 0.67450455 -0.91152584 + 9700 292.59563 -3615.4496 -2979.0801 -2978.7442 0.59448857 0.35341666 0.91630006 -0.47180257 + 9800 296.1785 4869.2744 -2978.8849 -2978.891 0.43463281 0.18890568 1.1020846 0.093881572 + 9900 298.44745 -3587.7391 -2978.5978 -2978.9712 0.30680426 0.094128854 0.8532075 -0.19634913 + 10000 297.99863 1312.5643 -2978.3205 -2978.9854 0.27829395 0.077447522 0.60818263 -0.79004935 +Loop time of 15.3108 on 4 procs for 10000 steps with 864 atoms + +Performance: 112.862 ns/day, 0.213 hours/ns, 653.136 timesteps/s, 564.309 katom-step/s +92.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 11.428 | 12.158 | 12.621 | 13.0 | 79.41 +Neigh | 0.0019158 | 0.0020708 | 0.002163 | 0.2 | 0.01 +Comm | 1.936 | 2.3948 | 3.0967 | 28.3 | 15.64 +Output | 0.0026067 | 0.0037308 | 0.0066123 | 2.7 | 0.02 +Modify | 0.44688 | 0.45929 | 0.47131 | 1.6 | 3.00 +Other | | 0.2928 | | | 1.91 + +Nlocal: 216 ave 224 max 204 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Nghost: 2147 ave 2159 max 2139 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Neighs: 24185.8 ave 26045 max 21309 min +Histogram: 1 0 0 0 0 1 0 0 0 2 + +Total # of neighbors = 96743 +Ave neighs/atom = 111.97106 +Neighbor list builds = 1 +Dangerous builds = 0 + +Total wall time: 0:00:15 diff --git a/examples/PACKAGES/moments/log.02May2025.valtest.g++.1 b/examples/PACKAGES/moments/log.02May2025.valtest.g++.1 new file mode 100644 index 00000000000..86cbeee12b2 --- /dev/null +++ b/examples/PACKAGES/moments/log.02May2025.valtest.g++.1 @@ -0,0 +1,178 @@ +LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# create pure copper system +units metal +lattice fcc 3.75 +Lattice spacing in x,y,z = 3.75 3.75 3.75 +region box block 0 6 0 6 0 6 +create_box 2 box +Created orthogonal box = (0 0 0) to (22.5 22.5 22.5) + 1 by 1 by 1 MPI processor grid + +timestep 0.002 +create_atoms 1 box +Created 864 atoms + using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5) + create_atoms CPU = 0.001 seconds + +pair_style eam/alloy +pair_coeff * * AlCu.eam.alloy Cu Al + +# Initialize to a high temperature, then cool in npt ensemble +velocity all create 1000.0 6567345 +fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt) +fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt) +fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111 + +variable toteng equal "etotal" +fix 2 all ave/moments 1 10 10 v_toteng mean variance skew kurtosis + +thermo_style custom step etotal f_2[*] +thermo_modify format float %14.8f + +thermo 1 +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.6825 + ghost atom cutoff = 8.6825 + binsize = 4.34125, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.484 | 3.484 | 3.484 Mbytes + Step TotEng f_2[1] f_2[2] f_2[3] f_2[4] + 0 -2884.91592826 0.00000000 0.00000000 0.00000000 0.00000000 + 1 -2888.74461907 0.00000000 0.00000000 0.00000000 0.00000000 + 2 -2898.78491936 0.00000000 0.00000000 0.00000000 0.00000000 + 3 -2910.70619667 0.00000000 0.00000000 0.00000000 0.00000000 + 4 -2919.41734302 0.00000000 0.00000000 0.00000000 0.00000000 + 5 -2923.24980175 0.00000000 0.00000000 0.00000000 0.00000000 + 6 -2923.79800148 0.00000000 0.00000000 0.00000000 0.00000000 + 7 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-1.19120544 + 94 -2928.41578734 -2928.21552149 0.00511983 0.08421866 -1.19120544 + 95 -2928.44466633 -2928.21552149 0.00511983 0.08421866 -1.19120544 + 96 -2928.47414034 -2928.21552149 0.00511983 0.08421866 -1.19120544 + 97 -2928.50507273 -2928.21552149 0.00511983 0.08421866 -1.19120544 + 98 -2928.53751007 -2928.21552149 0.00511983 0.08421866 -1.19120544 + 99 -2928.56947939 -2928.21552149 0.00511983 0.08421866 -1.19120544 + 100 -2928.60000318 -2928.46411283 0.00779929 -0.14908790 -1.24292534 +Loop time of 0.579661 on 1 procs for 100 steps with 864 atoms + +Performance: 29.811 ns/day, 0.805 hours/ns, 172.515 timesteps/s, 149.053 katom-step/s +96.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.54316 | 0.54316 | 0.54316 | 0.0 | 93.70 +Neigh | 0.0041212 | 0.0041212 | 0.0041212 | 0.0 | 0.71 +Comm | 0.0034702 | 0.0034702 | 0.0034702 | 0.0 | 0.60 +Output | 0.014085 | 0.014085 | 0.014085 | 0.0 | 2.43 +Modify | 0.01321 | 0.01321 | 0.01321 | 0.0 | 2.28 +Other | | 0.001612 | | | 0.28 + +Nlocal: 864 ave 864 max 864 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3767 ave 3767 max 3767 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 96746 ave 96746 max 96746 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 96746 +Ave neighs/atom = 111.97454 +Neighbor list builds = 1 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/moments/log.02May2025.valtest.g++.4 b/examples/PACKAGES/moments/log.02May2025.valtest.g++.4 new file mode 100644 index 00000000000..f7321d23265 --- /dev/null +++ b/examples/PACKAGES/moments/log.02May2025.valtest.g++.4 @@ -0,0 +1,178 @@ +LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# create pure copper system +units metal +lattice fcc 3.75 +Lattice spacing in x,y,z = 3.75 3.75 3.75 +region box block 0 6 0 6 0 6 +create_box 2 box +Created orthogonal box = (0 0 0) to (22.5 22.5 22.5) + 1 by 2 by 2 MPI processor grid + +timestep 0.002 +create_atoms 1 box +Created 864 atoms + using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5) + create_atoms CPU = 0.001 seconds + +pair_style eam/alloy +pair_coeff * * AlCu.eam.alloy Cu Al + +# Initialize to a high temperature, then cool in npt ensemble +velocity all create 1000.0 6567345 +fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt) +fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt) +fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111 + +variable toteng equal "etotal" +fix 2 all ave/moments 1 10 10 v_toteng mean variance skew kurtosis + +thermo_style custom step etotal f_2[*] +thermo_modify format float %14.8f + +thermo 1 +run 100 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.6825 + ghost atom cutoff = 8.6825 + binsize = 4.34125, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.42 | 3.42 | 3.42 Mbytes + Step TotEng f_2[1] f_2[2] f_2[3] f_2[4] + 0 -2884.91592826 0.00000000 0.00000000 0.00000000 0.00000000 + 1 -2888.74473521 0.00000000 0.00000000 0.00000000 0.00000000 + 2 -2898.78463435 0.00000000 0.00000000 0.00000000 0.00000000 + 3 -2910.70366466 0.00000000 0.00000000 0.00000000 0.00000000 + 4 -2919.40999553 0.00000000 0.00000000 0.00000000 0.00000000 + 5 -2923.23570887 0.00000000 0.00000000 0.00000000 0.00000000 + 6 -2923.77707961 0.00000000 0.00000000 0.00000000 0.00000000 + 7 -2922.94386730 0.00000000 0.00000000 0.00000000 0.00000000 + 8 -2921.92251474 0.00000000 0.00000000 0.00000000 0.00000000 + 9 -2921.42476103 0.00000000 0.00000000 0.00000000 0.00000000 + 10 -2921.79501042 -2915.27419717 148.08574615 1.60354430 1.51194865 + 11 -2922.99498349 -2915.27419717 148.08574615 1.60354430 1.51194865 + 12 -2924.64023395 -2915.27419717 148.08574615 1.60354430 1.51194865 + 13 -2926.19980790 -2915.27419717 148.08574615 1.60354430 1.51194865 + 14 -2927.25022454 -2915.27419717 148.08574615 1.60354430 1.51194865 + 15 -2927.64953875 -2915.27419717 148.08574615 1.60354430 1.51194865 + 16 -2927.52804735 -2915.27419717 148.08574615 1.60354430 1.51194865 + 17 -2927.14916045 -2915.27419717 148.08574615 1.60354430 1.51194865 + 18 -2926.76078244 -2915.27419717 148.08574615 1.60354430 1.51194865 + 19 -2926.51878380 -2915.27419717 148.08574615 1.60354430 1.51194865 + 20 -2926.47129883 -2926.31628615 2.10313655 1.62594474 2.38000930 + 21 -2926.59030835 -2926.31628615 2.10313655 1.62594474 2.38000930 + 22 -2926.80121221 -2926.31628615 2.10313655 1.62594474 2.38000930 + 23 -2927.02526150 -2926.31628615 2.10313655 1.62594474 2.38000930 + 24 -2927.20079704 -2926.31628615 2.10313655 1.62594474 2.38000930 + 25 -2927.30192483 -2926.31628615 2.10313655 1.62594474 2.38000930 + 26 -2927.33194351 -2926.31628615 2.10313655 1.62594474 2.38000930 + 27 -2927.31647527 -2926.31628615 2.10313655 1.62594474 2.38000930 + 28 -2927.28391864 -2926.31628615 2.10313655 1.62594474 2.38000930 + 29 -2927.25821953 -2926.31628615 2.10313655 1.62594474 2.38000930 + 30 -2927.25085808 -2927.13609190 0.06387000 1.52055179 1.31247839 + 31 -2927.25723201 -2927.13609190 0.06387000 1.52055179 1.31247839 + 32 -2927.27197789 -2927.13609190 0.06387000 1.52055179 1.31247839 + 33 -2927.28667044 -2927.13609190 0.06387000 1.52055179 1.31247839 + 34 -2927.29879455 -2927.13609190 0.06387000 1.52055179 1.31247839 + 35 -2927.30701891 -2927.13609190 0.06387000 1.52055179 1.31247839 + 36 -2927.31785921 -2927.13609190 0.06387000 1.52055179 1.31247839 + 37 -2927.33272014 -2927.13609190 0.06387000 1.52055179 1.31247839 + 38 -2927.35282056 -2927.13609190 0.06387000 1.52055179 1.31247839 + 39 -2927.37849130 -2927.13609190 0.06387000 1.52055179 1.31247839 + 40 -2927.40448350 -2927.32080685 0.00219675 -0.52051260 -0.50322958 + 41 -2927.42423249 -2927.32080685 0.00219675 -0.52051260 -0.50322958 + 42 -2927.43769919 -2927.32080685 0.00219675 -0.52051260 -0.50322958 + 43 -2927.44493813 -2927.32080685 0.00219675 -0.52051260 -0.50322958 + 44 -2927.44923137 -2927.32080685 0.00219675 -0.52051260 -0.50322958 + 45 -2927.45439729 -2927.32080685 0.00219675 -0.52051260 -0.50322958 + 46 -2927.46365674 -2927.32080685 0.00219675 -0.52051260 -0.50322958 + 47 -2927.48173952 -2927.32080685 0.00219675 -0.52051260 -0.50322958 + 48 -2927.50371663 -2927.32080685 0.00219675 -0.52051260 -0.50322958 + 49 -2927.52750629 -2927.32080685 0.00219675 -0.52051260 -0.50322958 + 50 -2927.54872274 -2927.47358404 0.00168128 -0.79883601 -0.48497973 + 51 -2927.56277664 -2927.47358404 0.00168128 -0.79883601 -0.48497973 + 52 -2927.57050508 -2927.47358404 0.00168128 -0.79883601 -0.48497973 + 53 -2927.57241043 -2927.47358404 0.00168128 -0.79883601 -0.48497973 + 54 -2927.57517748 -2927.47358404 0.00168128 -0.79883601 -0.48497973 + 55 -2927.58161786 -2927.47358404 0.00168128 -0.79883601 -0.48497973 + 56 -2927.59393740 -2927.47358404 0.00168128 -0.79883601 -0.48497973 + 57 -2927.61367876 -2927.47358404 0.00168128 -0.79883601 -0.48497973 + 58 -2927.64096296 -2927.47358404 0.00168128 -0.79883601 -0.48497973 + 59 -2927.67356621 -2927.47358404 0.00168128 -0.79883601 -0.48497973 + 60 -2927.70625176 -2927.60908846 0.00241645 -1.10903745 0.07175615 + 61 -2927.73673853 -2927.60908846 0.00241645 -1.10903745 0.07175615 + 62 -2927.76292153 -2927.60908846 0.00241645 -1.10903745 0.07175615 + 63 -2927.78541405 -2927.60908846 0.00241645 -1.10903745 0.07175615 + 64 -2927.80292853 -2927.60908846 0.00241645 -1.10903745 0.07175615 + 65 -2927.81988675 -2927.60908846 0.00241645 -1.10903745 0.07175615 + 66 -2927.83680256 -2927.60908846 0.00241645 -1.10903745 0.07175615 + 67 -2927.85379296 -2927.60908846 0.00241645 -1.10903745 0.07175615 + 68 -2927.87418119 -2927.60908846 0.00241645 -1.10903745 0.07175615 + 69 -2927.89451588 -2927.60908846 0.00241645 -1.10903745 0.07175615 + 70 -2927.91602570 -2927.82832077 0.00334657 0.04700770 -0.91589129 + 71 -2927.93874793 -2927.82832077 0.00334657 0.04700770 -0.91589129 + 72 -2927.96195498 -2927.82832077 0.00334657 0.04700770 -0.91589129 + 73 -2927.98521535 -2927.82832077 0.00334657 0.04700770 -0.91589129 + 74 -2928.01060565 -2927.82832077 0.00334657 0.04700770 -0.91589129 + 75 -2928.03584561 -2927.82832077 0.00334657 0.04700770 -0.91589129 + 76 -2928.06090892 -2927.82832077 0.00334657 0.04700770 -0.91589129 + 77 -2928.08509438 -2927.82832077 0.00334657 0.04700770 -0.91589129 + 78 -2928.11095399 -2927.82832077 0.00334657 0.04700770 -0.91589129 + 79 -2928.13711339 -2927.82832077 0.00334657 0.04700770 -0.91589129 + 80 -2928.16413424 -2928.04905744 0.00575008 -0.05409710 -1.19501222 + 81 -2928.19005959 -2928.04905744 0.00575008 -0.05409710 -1.19501222 + 82 -2928.21654649 -2928.04905744 0.00575008 -0.05409710 -1.19501222 + 83 -2928.24249986 -2928.04905744 0.00575008 -0.05409710 -1.19501222 + 84 -2928.26861892 -2928.04905744 0.00575008 -0.05409710 -1.19501222 + 85 -2928.29480718 -2928.04905744 0.00575008 -0.05409710 -1.19501222 + 86 -2928.32144325 -2928.04905744 0.00575008 -0.05409710 -1.19501222 + 87 -2928.34727619 -2928.04905744 0.00575008 -0.05409710 -1.19501222 + 88 -2928.37131285 -2928.04905744 0.00575008 -0.05409710 -1.19501222 + 89 -2928.39531126 -2928.04905744 0.00575008 -0.05409710 -1.19501222 + 90 -2928.41739503 -2928.30652706 0.00595440 0.06693205 -1.24851322 + 91 -2928.43978811 -2928.30652706 0.00595440 0.06693205 -1.24851322 + 92 -2928.46316822 -2928.30652706 0.00595440 0.06693205 -1.24851322 + 93 -2928.48654219 -2928.30652706 0.00595440 0.06693205 -1.24851322 + 94 -2928.51132482 -2928.30652706 0.00595440 0.06693205 -1.24851322 + 95 -2928.53938009 -2928.30652706 0.00595440 0.06693205 -1.24851322 + 96 -2928.56852408 -2928.30652706 0.00595440 0.06693205 -1.24851322 + 97 -2928.59814410 -2928.30652706 0.00595440 0.06693205 -1.24851322 + 98 -2928.62787940 -2928.30652706 0.00595440 0.06693205 -1.24851322 + 99 -2928.65853178 -2928.30652706 0.00595440 0.06693205 -1.24851322 + 100 -2928.68735978 -2928.55806426 0.00711607 -0.13829819 -1.25519738 +Loop time of 0.327437 on 4 procs for 100 steps with 864 atoms + +Performance: 52.774 ns/day, 0.455 hours/ns, 305.402 timesteps/s, 263.868 katom-step/s +91.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.27213 | 0.27259 | 0.27312 | 0.1 | 83.25 +Neigh | 0.00096945 | 0.0015991 | 0.0022533 | 1.5 | 0.49 +Comm | 0.026726 | 0.027088 | 0.027516 | 0.2 | 8.27 +Output | 0.0029839 | 0.0048706 | 0.0097487 | 4.0 | 1.49 +Modify | 0.012374 | 0.016834 | 0.018623 | 2.0 | 5.14 +Other | | 0.004455 | | | 1.36 + +Nlocal: 216 ave 224 max 204 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Nghost: 2147 ave 2159 max 2139 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Neighs: 24185.8 ave 26045 max 21309 min +Histogram: 1 0 0 0 0 1 0 0 0 2 + +Total # of neighbors = 96743 +Ave neighs/atom = 111.97106 +Neighbor list builds = 1 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pafi/in.pafi b/examples/PACKAGES/pafi/in.pafi index 9e9efb156bd..ebfe419a6d9 100644 --- a/examples/PACKAGES/pafi/in.pafi +++ b/examples/PACKAGES/pafi/in.pafi @@ -9,7 +9,7 @@ read_data pafipath.4.data fix pa NULL PafiPath ## EAM potential pair_style eam/fs -pair_coeff * * ../../../../potentials/Fe_mm.eam.fs Fe +pair_coeff * * Fe_mm.eam.fs Fe mass * 55.85 thermo 100 diff --git a/examples/PACKAGES/pimd_bosonic/README b/examples/PACKAGES/pimd_bosonic/README new file mode 100644 index 00000000000..9e8e3cf5271 --- /dev/null +++ b/examples/PACKAGES/pimd_bosonic/README @@ -0,0 +1,11 @@ +This directory contains example input files for the pimd/nvt/bosonic and pimd/langevin/bosonic fix commands. +The demonstrated system is that of 3 non-interacting bosons in a harmonic trap. +The input files initiate a simulation of 100 steps using 4 beads. The expected output log files are included. + +The input files can be edited to provide a physically meaningful output, by extending the simulations to a few nanoseconds +and increasing the number of beads (32 beads should be enough). +The total energy can be computed by summing the potential energy and either the virial or primitive kinetic energy estimator, and averaging over time. +Notice that for pimd/langevin/bosonic the summed value of either kinetic estimator is printed across all log files. +It should be taken from a single log file, with all files providing the same output. +For pimd/nvt/bosonic, one has to sum over the output of all log files. For the potential energy, summing over log files is required for both fix commands. +The obtained energy should be compared to the analytical value of 0.00058031 Hartree. diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/in.lmp b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/in.lmp new file mode 100644 index 00000000000..f5d984eed43 --- /dev/null +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/in.lmp @@ -0,0 +1,57 @@ +# Units and dimensions +units electron +dimension 3 +boundary p p p +atom_style atomic +atom_modify map yes +pair_style none + +# Time step (in femtoseconds) +timestep 0.5 + +# Temperature (in Kelvin) +variable Temp equal 17.4 + +# Force constant (in Hartree energies per Bohr radius squared) +variable k equal 1.2154614120000001e-08 + +# Number of beads +variable Nbeads equal 4 +variable ibead uloop ${Nbeads} pad +variable seed equal 18889 + +# Create box and atoms. All distances are in Bohr +region box block -1500 1500 -1500 1500 -1500 1500 +create_box 1 box +variable a loop 3 +label loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +next a +jump SELF loop + +# Electron mass (in amu) +mass 1 0.00054858 + +# Initialize velocities +velocity all create ${Temp} ${seed}${ibead} mom yes rot yes dist gaussian + +# Add harmonic external force +fix harm all spring/self ${k} + +# Add harmonic potential energy to total energy and potential energy +fix_modify harm energy yes + +# PIMD command +fix pimdb all pimd/langevin/bosonic ensemble nvt temp ${Temp} thermostat PILE_L 12345 tau 50 fixcom no + +# Outputs +variable prim_kinetic equal f_pimdb[5] +variable virial equal f_pimdb[6] + +thermo_style custom step pe v_virial v_prim_kinetic +thermo 1 + +run 100 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++ new file mode 100644 index 00000000000..3d91f7ea877 --- /dev/null +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++ @@ -0,0 +1,2 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) +Running on 4 partitions of processors diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.0 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.0 new file mode 100644 index 00000000000..cb5c5c236a5 --- /dev/null +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.0 @@ -0,0 +1,238 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) +Processor partition = 0 + using 1 OpenMP thread(s) per MPI task +# Units and dimensions +units electron +dimension 3 +boundary p p p +atom_style atomic +atom_modify map yes +pair_style none + +# Time step (in femtoseconds) +timestep 0.5 + +# Temperature (in Kelvin) +variable Temp equal 17.4 + +# Force constant (in Hartree energies per Bohr radius squared) +variable k equal 1.2154614120000001e-08 + +# Number of beads +variable Nbeads equal 4 +variable ibead uloop ${Nbeads} pad +variable ibead uloop 4 pad +variable seed equal 18889 + +# Create box and atoms. All distances are in Bohr +region box block -1500 1500 -1500 1500 -1500 1500 +create_box 1 box +Created orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + 1 by 1 by 1 MPI processor grid +variable a loop 3 +label loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -14.5 ${y1} ${z1} +create_atoms 1 single -14.5 9.5 ${z1} +create_atoms 1 single -14.5 9.5 1.5 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -14 ${y1} ${z1} +create_atoms 1 single -14 9 ${z1} +create_atoms 1 single -14 9 2 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -13.5 ${y1} ${z1} +create_atoms 1 single -13.5 8.5 ${z1} +create_atoms 1 single -13.5 8.5 2.5 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop + +# Electron mass (in amu) +mass 1 0.00054858 + +# Initialize velocities +velocity all create ${Temp} ${seed}${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 ${seed}${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 18889${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 188891 mom yes rot yes dist gaussian + +# Add harmonic external force +fix harm all spring/self ${k} +fix harm all spring/self 1.215461412e-08 + +# Add harmonic potential energy to total energy and potential energy +fix_modify harm energy yes + +# PIMD command +fix pimdb all pimd/langevin/bosonic ensemble nvt temp ${Temp} thermostat PILE_L 12345 tau 50 fixcom no +fix pimdb all pimd/langevin/bosonic ensemble nvt temp 17.4 thermostat PILE_L 12345 tau 50 fixcom no + +# Outputs +variable prim_kinetic equal f_pimdb[5] +variable virial equal f_pimdb[6] + +thermo_style custom step pe v_virial v_prim_kinetic +thermo 1 + +run 100 +Initializing PI Langevin equation thermostat... + Bead ID | omega | tau | c1 | c2 + 0 9.11206647e-03 5.00000000e+01 9.95012479e-01 9.97505201e-02 + 1 9.11206647e-03 5.00000000e+01 9.95012479e-01 9.97505201e-02 + 2 9.11206647e-03 5.00000000e+01 9.95012479e-01 9.97505201e-02 + 3 9.11206647e-03 5.00000000e+01 9.95012479e-01 9.97505201e-02 + PILE_L thermostat successfully initialized! + +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) +Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes + Step PotEng v_virial v_prim_kinetic + 0 0 1.3661449e-08 0.0009918329 + 1 1.3158398e-09 1.8742641e-09 0.00099182267 + 2 5.0818396e-09 7.1801177e-09 0.00099180053 + 3 1.2446727e-08 1.4372388e-08 0.00099176038 + 4 2.1754941e-08 3.1274072e-08 0.00099170266 + 5 3.2927703e-08 5.2470231e-08 0.00099162511 + 6 4.7293056e-08 7.2301291e-08 0.00099153 + 7 6.526455e-08 9.5440683e-08 0.00099141194 + 8 8.6974168e-08 1.1669162e-07 0.00099127168 + 9 1.1249595e-07 1.3551097e-07 0.00099109846 + 10 1.4190482e-07 1.6050328e-07 0.00099089759 + 11 1.7313555e-07 1.8645705e-07 0.0009906735 + 12 2.0672874e-07 2.1181418e-07 0.00099042271 + 13 2.4042615e-07 2.4218941e-07 0.00099012073 + 14 2.7524432e-07 2.7507982e-07 0.00098977876 + 15 3.1513375e-07 3.1771012e-07 0.00098940169 + 16 3.6161087e-07 3.6075963e-07 0.00098900826 + 17 4.0813191e-07 4.0059005e-07 0.00098859985 + 18 4.5194598e-07 4.3883585e-07 0.00098817535 + 19 4.9898075e-07 4.8036287e-07 0.00098770764 + 20 5.5458728e-07 5.2362451e-07 0.00098721266 + 21 6.1220768e-07 5.7705077e-07 0.00098670407 + 22 6.6573849e-07 6.3271105e-07 0.00098617081 + 23 7.2475089e-07 6.9382916e-07 0.00098557406 + 24 7.804837e-07 7.5979853e-07 0.0009849612 + 25 8.3194987e-07 8.232213e-07 0.00098434971 + 26 8.8723792e-07 8.9901705e-07 0.0009836645 + 27 9.3837241e-07 9.7033126e-07 0.0009830068 + 28 9.897077e-07 1.0444697e-06 0.00098229311 + 29 1.043431e-06 1.1208219e-06 0.00098150213 + 30 1.0900368e-06 1.1899315e-06 0.00098077686 + 31 1.1303314e-06 1.2560026e-06 0.00098003518 + 32 1.1725968e-06 1.3287355e-06 0.00097921099 + 33 1.2081344e-06 1.399856e-06 0.0009784037 + 34 1.2449387e-06 1.4769272e-06 0.00097754491 + 35 1.2852285e-06 1.5642459e-06 0.00097667479 + 36 1.3234189e-06 1.6571388e-06 0.00097572641 + 37 1.3666391e-06 1.7603492e-06 0.00097475881 + 38 1.4102743e-06 1.8666516e-06 0.00097373763 + 39 1.454172e-06 1.9696572e-06 0.0009727081 + 40 1.5031422e-06 2.0910539e-06 0.00097155807 + 41 1.5538491e-06 2.2198868e-06 0.00097030871 + 42 1.6079193e-06 2.3576614e-06 0.00096896762 + 43 1.6637051e-06 2.496284e-06 0.00096760456 + 44 1.7189714e-06 2.637657e-06 0.00096619083 + 45 1.7656688e-06 2.795845e-06 0.00096470693 + 46 1.8092153e-06 2.9727162e-06 0.00096303835 + 47 1.8415769e-06 3.1451673e-06 0.00096140406 + 48 1.8664597e-06 3.3241907e-06 0.00095971129 + 49 1.8940033e-06 3.5094834e-06 0.00095790964 + 50 1.9211844e-06 3.7049195e-06 0.00095603039 + 51 1.9533838e-06 3.9139587e-06 0.0009540918 + 52 1.9833776e-06 4.1289537e-06 0.0009520767 + 53 2.0106231e-06 4.3481079e-06 0.00095003676 + 54 2.0429292e-06 4.5702968e-06 0.00094802906 + 55 2.0747842e-06 4.7928135e-06 0.00094600351 + 56 2.1043981e-06 5.0253448e-06 0.0009438419 + 57 2.1474343e-06 5.2569331e-06 0.00094169256 + 58 2.2115003e-06 5.4997767e-06 0.00093948055 + 59 2.2773037e-06 5.7547729e-06 0.00093714003 + 60 2.3402972e-06 6.0074589e-06 0.00093480857 + 61 2.4107157e-06 6.2647899e-06 0.00093244785 + 62 2.4953095e-06 6.5384938e-06 0.00092998209 + 63 2.58923e-06 6.8124372e-06 0.00092751453 + 64 2.682021e-06 7.0913777e-06 0.00092505171 + 65 2.7538688e-06 7.3773956e-06 0.00092256944 + 66 2.8444661e-06 7.6811232e-06 0.00091984092 + 67 2.9532286e-06 7.9951107e-06 0.0009170037 + 68 3.0551339e-06 8.3096758e-06 0.00091414977 + 69 3.1625164e-06 8.6232285e-06 0.00091137219 + 70 3.2717759e-06 8.9388929e-06 0.00090857909 + 71 3.3924986e-06 9.2524846e-06 0.00090583473 + 72 3.5236727e-06 9.5688611e-06 0.00090308342 + 73 3.6440162e-06 9.8873586e-06 0.00090026584 + 74 3.7692169e-06 1.0203245e-05 0.00089755256 + 75 3.8946044e-06 1.0523755e-05 0.00089485804 + 76 4.0498738e-06 1.0848398e-05 0.00089217189 + 77 4.2099346e-06 1.1164286e-05 0.00088956967 + 78 4.3589564e-06 1.1466652e-05 0.00088700311 + 79 4.5069481e-06 1.177381e-05 0.00088439373 + 80 4.6635354e-06 1.2059606e-05 0.00088199635 + 81 4.8398269e-06 1.233837e-05 0.0008797438 + 82 5.0191539e-06 1.261531e-05 0.00087745162 + 83 5.205285e-06 1.2899972e-05 0.00087506863 + 84 5.3708116e-06 1.3160246e-05 0.00087288444 + 85 5.5534416e-06 1.3438712e-05 0.00087052617 + 86 5.7613e-06 1.372546e-05 0.00086818634 + 87 5.9645662e-06 1.4017631e-05 0.00086572407 + 88 6.1830289e-06 1.4328439e-05 0.000862992 + 89 6.423646e-06 1.4640964e-05 0.00086017364 + 90 6.688219e-06 1.4978644e-05 0.0008570595 + 91 6.9305603e-06 1.5307214e-05 0.00085411601 + 92 7.1857573e-06 1.5649328e-05 0.00085112325 + 93 7.4653538e-06 1.6015833e-05 0.0008479391 + 94 7.8132911e-06 1.6393131e-05 0.00084474237 + 95 8.1540941e-06 1.674573e-05 0.00084165639 + 96 8.4943231e-06 1.7094435e-05 0.00083858996 + 97 8.8504733e-06 1.7451741e-05 0.00083536142 + 98 9.2042324e-06 1.780703e-05 0.00083221292 + 99 9.5058078e-06 1.8141862e-05 0.00082913227 + 100 9.8087647e-06 1.8457846e-05 0.00082619877 +Loop time of 0.00116399 on 1 procs for 100 steps with 3 atoms + +Performance: 3711359336.904 fs/day, 0.000 hours/fs, 85911.096 timesteps/s, 257.733 katom-step/s +89.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 1.292e-06 | 1.292e-06 | 1.292e-06 | 0.0 | 0.11 +Comm | 1.2305e-05 | 1.2305e-05 | 1.2305e-05 | 0.0 | 1.06 +Output | 0.00018105 | 0.00018105 | 0.00018105 | 0.0 | 15.55 +Modify | 0.00090255 | 0.00090255 | 0.00090255 | 0.0 | 77.54 +Other | | 6.68e-05 | | | 5.74 + +Nlocal: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 33 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.1 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.1 new file mode 100644 index 00000000000..a170220ef00 --- /dev/null +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.1 @@ -0,0 +1,230 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) +Processor partition = 1 + using 1 OpenMP thread(s) per MPI task +# Units and dimensions +units electron +dimension 3 +boundary p p p +atom_style atomic +atom_modify map yes +pair_style none + +# Time step (in femtoseconds) +timestep 0.5 + +# Temperature (in Kelvin) +variable Temp equal 17.4 + +# Force constant (in Hartree energies per Bohr radius squared) +variable k equal 1.2154614120000001e-08 + +# Number of beads +variable Nbeads equal 4 +variable ibead uloop ${Nbeads} pad +variable ibead uloop 4 pad +variable seed equal 18889 + +# Create box and atoms. All distances are in Bohr +region box block -1500 1500 -1500 1500 -1500 1500 +create_box 1 box +Created orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + 1 by 1 by 1 MPI processor grid +variable a loop 3 +label loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -14.5 ${y1} ${z1} +create_atoms 1 single -14.5 9.5 ${z1} +create_atoms 1 single -14.5 9.5 1.5 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -14 ${y1} ${z1} +create_atoms 1 single -14 9 ${z1} +create_atoms 1 single -14 9 2 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -13.5 ${y1} ${z1} +create_atoms 1 single -13.5 8.5 ${z1} +create_atoms 1 single -13.5 8.5 2.5 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop + +# Electron mass (in amu) +mass 1 0.00054858 + +# Initialize velocities +velocity all create ${Temp} ${seed}${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 ${seed}${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 18889${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 188892 mom yes rot yes dist gaussian + +# Add harmonic external force +fix harm all spring/self ${k} +fix harm all spring/self 1.215461412e-08 + +# Add harmonic potential energy to total energy and potential energy +fix_modify harm energy yes + +# PIMD command +fix pimdb all pimd/langevin/bosonic ensemble nvt temp ${Temp} thermostat PILE_L 12345 tau 50 fixcom no +fix pimdb all pimd/langevin/bosonic ensemble nvt temp 17.4 thermostat PILE_L 12345 tau 50 fixcom no + +# Outputs +variable prim_kinetic equal f_pimdb[5] +variable virial equal f_pimdb[6] + +thermo_style custom step pe v_virial v_prim_kinetic +thermo 1 + +run 100 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) +Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes + Step PotEng v_virial v_prim_kinetic + 0 0 1.3661449e-08 0.0009918329 + 1 7.3810761e-10 1.8742641e-09 0.00099182267 + 2 3.0654593e-09 7.1801177e-09 0.00099180053 + 3 6.4534507e-09 1.4372388e-08 0.00099176038 + 4 1.1681892e-08 3.1274072e-08 0.00099170266 + 5 1.8404818e-08 5.2470231e-08 0.00099162511 + 6 2.6171374e-08 7.2301291e-08 0.00099153 + 7 3.5990441e-08 9.5440683e-08 0.00099141194 + 8 4.9770229e-08 1.1669162e-07 0.00099127168 + 9 6.6159035e-08 1.3551097e-07 0.00099109846 + 10 8.7281867e-08 1.6050328e-07 0.00099089759 + 11 1.1505206e-07 1.8645705e-07 0.0009906735 + 12 1.4564491e-07 2.1181418e-07 0.00099042271 + 13 1.8674942e-07 2.4218941e-07 0.00099012073 + 14 2.3275077e-07 2.7507982e-07 0.00098977876 + 15 2.833552e-07 3.1771012e-07 0.00098940169 + 16 3.3078875e-07 3.6075963e-07 0.00098900826 + 17 3.7783787e-07 4.0059005e-07 0.00098859985 + 18 4.3007763e-07 4.3883585e-07 0.00098817535 + 19 4.8592613e-07 4.8036287e-07 0.00098770764 + 20 5.4429898e-07 5.2362451e-07 0.00098721266 + 21 6.0140068e-07 5.7705077e-07 0.00098670407 + 22 6.6036274e-07 6.3271105e-07 0.00098617081 + 23 7.3748601e-07 6.9382916e-07 0.00098557406 + 24 8.1086859e-07 7.5979853e-07 0.0009849612 + 25 8.8638234e-07 8.232213e-07 0.00098434971 + 26 9.8252709e-07 8.9901705e-07 0.0009836645 + 27 1.0768657e-06 9.7033126e-07 0.0009830068 + 28 1.1810654e-06 1.0444697e-06 0.00098229311 + 29 1.2964318e-06 1.1208219e-06 0.00098150213 + 30 1.4097624e-06 1.1899315e-06 0.00098077686 + 31 1.5368367e-06 1.2560026e-06 0.00098003518 + 32 1.6777082e-06 1.3287355e-06 0.00097921099 + 33 1.8186759e-06 1.399856e-06 0.0009784037 + 34 1.9730383e-06 1.4769272e-06 0.00097754491 + 35 2.1285065e-06 1.5642459e-06 0.00097667479 + 36 2.2809575e-06 1.6571388e-06 0.00097572641 + 37 2.4393024e-06 1.7603492e-06 0.00097475881 + 38 2.6212592e-06 1.8666516e-06 0.00097373763 + 39 2.8115312e-06 1.9696572e-06 0.0009727081 + 40 3.0115212e-06 2.0910539e-06 0.00097155807 + 41 3.2325069e-06 2.2198868e-06 0.00097030871 + 42 3.4582526e-06 2.3576614e-06 0.00096896762 + 43 3.6838101e-06 2.496284e-06 0.00096760456 + 44 3.9267475e-06 2.637657e-06 0.00096619083 + 45 4.1942569e-06 2.795845e-06 0.00096470693 + 46 4.4694976e-06 2.9727162e-06 0.00096303835 + 47 4.7570486e-06 3.1451673e-06 0.00096140406 + 48 5.0917213e-06 3.3241907e-06 0.00095971129 + 49 5.4581889e-06 3.5094834e-06 0.00095790964 + 50 5.8607381e-06 3.7049195e-06 0.00095603039 + 51 6.2673583e-06 3.9139587e-06 0.0009540918 + 52 6.6764632e-06 4.1289537e-06 0.0009520767 + 53 7.0828028e-06 4.3481079e-06 0.00095003676 + 54 7.4858144e-06 4.5702968e-06 0.00094802906 + 55 7.8711706e-06 4.7928135e-06 0.00094600351 + 56 8.2756726e-06 5.0253448e-06 0.0009438419 + 57 8.6667628e-06 5.2569331e-06 0.00094169256 + 58 9.0585083e-06 5.4997767e-06 0.00093948055 + 59 9.4634766e-06 5.7547729e-06 0.00093714003 + 60 9.8696653e-06 6.0074589e-06 0.00093480857 + 61 1.0308345e-05 6.2647899e-06 0.00093244785 + 62 1.0757919e-05 6.5384938e-06 0.00092998209 + 63 1.1183568e-05 6.8124372e-06 0.00092751453 + 64 1.1585073e-05 7.0913777e-06 0.00092505171 + 65 1.1993605e-05 7.3773956e-06 0.00092256944 + 66 1.2382612e-05 7.6811232e-06 0.00091984092 + 67 1.2768116e-05 7.9951107e-06 0.0009170037 + 68 1.3181941e-05 8.3096758e-06 0.00091414977 + 69 1.3605472e-05 8.6232285e-06 0.00091137219 + 70 1.4027012e-05 8.9388929e-06 0.00090857909 + 71 1.4471706e-05 9.2524846e-06 0.00090583473 + 72 1.4896833e-05 9.5688611e-06 0.00090308342 + 73 1.5345003e-05 9.8873586e-06 0.00090026584 + 74 1.5779905e-05 1.0203245e-05 0.00089755256 + 75 1.6189898e-05 1.0523755e-05 0.00089485804 + 76 1.6654778e-05 1.0848398e-05 0.00089217189 + 77 1.7131363e-05 1.1164286e-05 0.00088956967 + 78 1.7572176e-05 1.1466652e-05 0.00088700311 + 79 1.8000817e-05 1.177381e-05 0.00088439373 + 80 1.838117e-05 1.2059606e-05 0.00088199635 + 81 1.8762432e-05 1.233837e-05 0.0008797438 + 82 1.9099052e-05 1.261531e-05 0.00087745162 + 83 1.9507863e-05 1.2899972e-05 0.00087506863 + 84 1.9885648e-05 1.3160246e-05 0.00087288444 + 85 2.0266439e-05 1.3438712e-05 0.00087052617 + 86 2.0612316e-05 1.372546e-05 0.00086818634 + 87 2.0959061e-05 1.4017631e-05 0.00086572407 + 88 2.13065e-05 1.4328439e-05 0.000862992 + 89 2.1634898e-05 1.4640964e-05 0.00086017364 + 90 2.2023174e-05 1.4978644e-05 0.0008570595 + 91 2.2431573e-05 1.5307214e-05 0.00085411601 + 92 2.2872283e-05 1.5649328e-05 0.00085112325 + 93 2.338476e-05 1.6015833e-05 0.0008479391 + 94 2.3912199e-05 1.6393131e-05 0.00084474237 + 95 2.437725e-05 1.674573e-05 0.00084165639 + 96 2.4828999e-05 1.7094435e-05 0.00083858996 + 97 2.5286762e-05 1.7451741e-05 0.00083536142 + 98 2.5769956e-05 1.780703e-05 0.00083221292 + 99 2.624134e-05 1.8141862e-05 0.00082913227 + 100 2.6731735e-05 1.8457846e-05 0.00082619877 +Loop time of 0.0011782 on 1 procs for 100 steps with 3 atoms + +Performance: 3666606971.137 fs/day, 0.000 hours/fs, 84875.161 timesteps/s, 254.625 katom-step/s +88.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 1.773e-06 | 1.773e-06 | 1.773e-06 | 0.0 | 0.15 +Comm | 1.4979e-05 | 1.4979e-05 | 1.4979e-05 | 0.0 | 1.27 +Output | 0.00021888 | 0.00021888 | 0.00021888 | 0.0 | 18.58 +Modify | 0.00086503 | 0.00086503 | 0.00086503 | 0.0 | 73.42 +Other | | 7.754e-05 | | | 6.58 + +Nlocal: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 44 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.2 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.2 new file mode 100644 index 00000000000..cb5b5a1a957 --- /dev/null +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.2 @@ -0,0 +1,230 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) +Processor partition = 2 + using 1 OpenMP thread(s) per MPI task +# Units and dimensions +units electron +dimension 3 +boundary p p p +atom_style atomic +atom_modify map yes +pair_style none + +# Time step (in femtoseconds) +timestep 0.5 + +# Temperature (in Kelvin) +variable Temp equal 17.4 + +# Force constant (in Hartree energies per Bohr radius squared) +variable k equal 1.2154614120000001e-08 + +# Number of beads +variable Nbeads equal 4 +variable ibead uloop ${Nbeads} pad +variable ibead uloop 4 pad +variable seed equal 18889 + +# Create box and atoms. All distances are in Bohr +region box block -1500 1500 -1500 1500 -1500 1500 +create_box 1 box +Created orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + 1 by 1 by 1 MPI processor grid +variable a loop 3 +label loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -14.5 ${y1} ${z1} +create_atoms 1 single -14.5 9.5 ${z1} +create_atoms 1 single -14.5 9.5 1.5 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -14 ${y1} ${z1} +create_atoms 1 single -14 9 ${z1} +create_atoms 1 single -14 9 2 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -13.5 ${y1} ${z1} +create_atoms 1 single -13.5 8.5 ${z1} +create_atoms 1 single -13.5 8.5 2.5 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop + +# Electron mass (in amu) +mass 1 0.00054858 + +# Initialize velocities +velocity all create ${Temp} ${seed}${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 ${seed}${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 18889${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 188893 mom yes rot yes dist gaussian + +# Add harmonic external force +fix harm all spring/self ${k} +fix harm all spring/self 1.215461412e-08 + +# Add harmonic potential energy to total energy and potential energy +fix_modify harm energy yes + +# PIMD command +fix pimdb all pimd/langevin/bosonic ensemble nvt temp ${Temp} thermostat PILE_L 12345 tau 50 fixcom no +fix pimdb all pimd/langevin/bosonic ensemble nvt temp 17.4 thermostat PILE_L 12345 tau 50 fixcom no + +# Outputs +variable prim_kinetic equal f_pimdb[5] +variable virial equal f_pimdb[6] + +thermo_style custom step pe v_virial v_prim_kinetic +thermo 1 + +run 100 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) +Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes + Step PotEng v_virial v_prim_kinetic + 0 0 1.3661449e-08 0.0009918329 + 1 8.3480048e-10 1.8742641e-09 0.00099182267 + 2 2.8201389e-09 7.1801177e-09 0.00099180053 + 3 7.3605781e-09 1.4372388e-08 0.00099176038 + 4 1.4967393e-08 3.1274072e-08 0.00099170266 + 5 2.4978087e-08 5.2470231e-08 0.00099162511 + 6 3.5908849e-08 7.2301291e-08 0.00099153 + 7 4.8226614e-08 9.5440683e-08 0.00099141194 + 8 6.3621045e-08 1.1669162e-07 0.00099127168 + 9 8.0119736e-08 1.3551097e-07 0.00099109846 + 10 9.7965614e-08 1.6050328e-07 0.00099089759 + 11 1.1538858e-07 1.8645705e-07 0.0009906735 + 12 1.365443e-07 2.1181418e-07 0.00099042271 + 13 1.5920175e-07 2.4218941e-07 0.00099012073 + 14 1.8252589e-07 2.7507982e-07 0.00098977876 + 15 2.0858909e-07 3.1771012e-07 0.00098940169 + 16 2.3676046e-07 3.6075963e-07 0.00098900826 + 17 2.689757e-07 4.0059005e-07 0.00098859985 + 18 3.0022172e-07 4.3883585e-07 0.00098817535 + 19 3.3127637e-07 4.8036287e-07 0.00098770764 + 20 3.6044366e-07 5.2362451e-07 0.00098721266 + 21 3.8484646e-07 5.7705077e-07 0.00098670407 + 22 4.1435067e-07 6.3271105e-07 0.00098617081 + 23 4.4508994e-07 6.9382916e-07 0.00098557406 + 24 4.7879333e-07 7.5979853e-07 0.0009849612 + 25 5.0918223e-07 8.232213e-07 0.00098434971 + 26 5.4733661e-07 8.9901705e-07 0.0009836645 + 27 5.7932115e-07 9.7033126e-07 0.0009830068 + 28 6.1775401e-07 1.0444697e-06 0.00098229311 + 29 6.6883535e-07 1.1208219e-06 0.00098150213 + 30 7.0943445e-07 1.1899315e-06 0.00098077686 + 31 7.4477897e-07 1.2560026e-06 0.00098003518 + 32 7.8183156e-07 1.3287355e-06 0.00097921099 + 33 8.1987667e-07 1.399856e-06 0.0009784037 + 34 8.5514962e-07 1.4769272e-06 0.00097754491 + 35 8.9607784e-07 1.5642459e-06 0.00097667479 + 36 9.4986753e-07 1.6571388e-06 0.00097572641 + 37 1.0024729e-06 1.7603492e-06 0.00097475881 + 38 1.0526731e-06 1.8666516e-06 0.00097373763 + 39 1.103419e-06 1.9696572e-06 0.0009727081 + 40 1.1640352e-06 2.0910539e-06 0.00097155807 + 41 1.2292837e-06 2.2198868e-06 0.00097030871 + 42 1.3024454e-06 2.3576614e-06 0.00096896762 + 43 1.3788736e-06 2.496284e-06 0.00096760456 + 44 1.4503248e-06 2.637657e-06 0.00096619083 + 45 1.5334106e-06 2.795845e-06 0.00096470693 + 46 1.6246777e-06 2.9727162e-06 0.00096303835 + 47 1.715884e-06 3.1451673e-06 0.00096140406 + 48 1.8096683e-06 3.3241907e-06 0.00095971129 + 49 1.916714e-06 3.5094834e-06 0.00095790964 + 50 2.0374848e-06 3.7049195e-06 0.00095603039 + 51 2.1747488e-06 3.9139587e-06 0.0009540918 + 52 2.3236882e-06 4.1289537e-06 0.0009520767 + 53 2.4790586e-06 4.3481079e-06 0.00095003676 + 54 2.6478101e-06 4.5702968e-06 0.00094802906 + 55 2.8275135e-06 4.7928135e-06 0.00094600351 + 56 3.0338638e-06 5.0253448e-06 0.0009438419 + 57 3.2428318e-06 5.2569331e-06 0.00094169256 + 58 3.4414566e-06 5.4997767e-06 0.00093948055 + 59 3.6324968e-06 5.7547729e-06 0.00093714003 + 60 3.8269172e-06 6.0074589e-06 0.00093480857 + 61 4.0183315e-06 6.2647899e-06 0.00093244785 + 62 4.2263009e-06 6.5384938e-06 0.00092998209 + 63 4.4382735e-06 6.8124372e-06 0.00092751453 + 64 4.6488232e-06 7.0913777e-06 0.00092505171 + 65 4.8707403e-06 7.3773956e-06 0.00092256944 + 66 5.1178339e-06 7.6811232e-06 0.00091984092 + 67 5.377713e-06 7.9951107e-06 0.0009170037 + 68 5.63843e-06 8.3096758e-06 0.00091414977 + 69 5.8975743e-06 8.6232285e-06 0.00091137219 + 70 6.168921e-06 8.9388929e-06 0.00090857909 + 71 6.4488238e-06 9.2524846e-06 0.00090583473 + 72 6.7115203e-06 9.5688611e-06 0.00090308342 + 73 6.995134e-06 9.8873586e-06 0.00090026584 + 74 7.284199e-06 1.0203245e-05 0.00089755256 + 75 7.6029528e-06 1.0523755e-05 0.00089485804 + 76 7.9431391e-06 1.0848398e-05 0.00089217189 + 77 8.2768015e-06 1.1164286e-05 0.00088956967 + 78 8.6058917e-06 1.1466652e-05 0.00088700311 + 79 8.9683477e-06 1.177381e-05 0.00088439373 + 80 9.3324487e-06 1.2059606e-05 0.00088199635 + 81 9.6876036e-06 1.233837e-05 0.0008797438 + 82 1.0061754e-05 1.261531e-05 0.00087745162 + 83 1.0457019e-05 1.2899972e-05 0.00087506863 + 84 1.0866064e-05 1.3160246e-05 0.00087288444 + 85 1.1298832e-05 1.3438712e-05 0.00087052617 + 86 1.1762526e-05 1.372546e-05 0.00086818634 + 87 1.2264941e-05 1.4017631e-05 0.00086572407 + 88 1.2784125e-05 1.4328439e-05 0.000862992 + 89 1.332533e-05 1.4640964e-05 0.00086017364 + 90 1.3897966e-05 1.4978644e-05 0.0008570595 + 91 1.4473024e-05 1.5307214e-05 0.00085411601 + 92 1.5067033e-05 1.5649328e-05 0.00085112325 + 93 1.5677943e-05 1.6015833e-05 0.0008479391 + 94 1.6254294e-05 1.6393131e-05 0.00084474237 + 95 1.6791089e-05 1.674573e-05 0.00084165639 + 96 1.7362795e-05 1.7094435e-05 0.00083858996 + 97 1.7961498e-05 1.7451741e-05 0.00083536142 + 98 1.8568337e-05 1.780703e-05 0.00083221292 + 99 1.9188379e-05 1.8141862e-05 0.00082913227 + 100 1.9789011e-05 1.8457846e-05 0.00082619877 +Loop time of 0.00116163 on 1 procs for 100 steps with 3 atoms + +Performance: 3718915419.639 fs/day, 0.000 hours/fs, 86086.005 timesteps/s, 258.258 katom-step/s +89.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 1.582e-06 | 1.582e-06 | 1.582e-06 | 0.0 | 0.14 +Comm | 1.3306e-05 | 1.3306e-05 | 1.3306e-05 | 0.0 | 1.15 +Output | 0.00017996 | 0.00017996 | 0.00017996 | 0.0 | 15.49 +Modify | 0.00090771 | 0.00090771 | 0.00090771 | 0.0 | 78.14 +Other | | 5.907e-05 | | | 5.09 + +Nlocal: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 41 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.3 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.3 new file mode 100644 index 00000000000..a587bfd3af3 --- /dev/null +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/log.13Mar2025.g++.3 @@ -0,0 +1,230 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) +Processor partition = 3 + using 1 OpenMP thread(s) per MPI task +# Units and dimensions +units electron +dimension 3 +boundary p p p +atom_style atomic +atom_modify map yes +pair_style none + +# Time step (in femtoseconds) +timestep 0.5 + +# Temperature (in Kelvin) +variable Temp equal 17.4 + +# Force constant (in Hartree energies per Bohr radius squared) +variable k equal 1.2154614120000001e-08 + +# Number of beads +variable Nbeads equal 4 +variable ibead uloop ${Nbeads} pad +variable ibead uloop 4 pad +variable seed equal 18889 + +# Create box and atoms. All distances are in Bohr +region box block -1500 1500 -1500 1500 -1500 1500 +create_box 1 box +Created orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + 1 by 1 by 1 MPI processor grid +variable a loop 3 +label loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -14.5 ${y1} ${z1} +create_atoms 1 single -14.5 9.5 ${z1} +create_atoms 1 single -14.5 9.5 1.5 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -14 ${y1} ${z1} +create_atoms 1 single -14 9 ${z1} +create_atoms 1 single -14 9 2 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -13.5 ${y1} ${z1} +create_atoms 1 single -13.5 8.5 ${z1} +create_atoms 1 single -13.5 8.5 2.5 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop + +# Electron mass (in amu) +mass 1 0.00054858 + +# Initialize velocities +velocity all create ${Temp} ${seed}${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 ${seed}${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 18889${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 188894 mom yes rot yes dist gaussian + +# Add harmonic external force +fix harm all spring/self ${k} +fix harm all spring/self 1.215461412e-08 + +# Add harmonic potential energy to total energy and potential energy +fix_modify harm energy yes + +# PIMD command +fix pimdb all pimd/langevin/bosonic ensemble nvt temp ${Temp} thermostat PILE_L 12345 tau 50 fixcom no +fix pimdb all pimd/langevin/bosonic ensemble nvt temp 17.4 thermostat PILE_L 12345 tau 50 fixcom no + +# Outputs +variable prim_kinetic equal f_pimdb[5] +variable virial equal f_pimdb[6] + +thermo_style custom step pe v_virial v_prim_kinetic +thermo 1 + +run 100 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) +Per MPI rank memory allocation (min/avg/max) = 2.801 | 2.801 | 2.801 Mbytes + Step PotEng v_virial v_prim_kinetic + 0 0 1.3661449e-08 0.0009918329 + 1 8.448696e-10 1.8742641e-09 0.00099182267 + 2 3.5286528e-09 7.1801177e-09 0.00099180053 + 3 8.2936659e-09 1.4372388e-08 0.00099176038 + 4 1.4586045e-08 3.1274072e-08 0.00099170266 + 5 2.4161875e-08 5.2470231e-08 0.00099162511 + 6 3.8801085e-08 7.2301291e-08 0.00099153 + 7 5.9758384e-08 9.5440683e-08 0.00099141194 + 8 8.5838823e-08 1.1669162e-07 0.00099127168 + 9 1.1684437e-07 1.3551097e-07 0.00099109846 + 10 1.4954974e-07 1.6050328e-07 0.00099089759 + 11 1.8686687e-07 1.8645705e-07 0.0009906735 + 12 2.2747543e-07 2.1181418e-07 0.00099042271 + 13 2.807392e-07 2.4218941e-07 0.00099012073 + 14 3.3827867e-07 2.7507982e-07 0.00098977876 + 15 3.9918359e-07 3.1771012e-07 0.00098940169 + 16 4.6034561e-07 3.6075963e-07 0.00098900826 + 17 5.2315136e-07 4.0059005e-07 0.00098859985 + 18 5.8457073e-07 4.3883585e-07 0.00098817535 + 19 6.5273892e-07 4.8036287e-07 0.00098770764 + 20 7.2150647e-07 5.2362451e-07 0.00098721266 + 21 8.0596691e-07 5.7705077e-07 0.00098670407 + 22 8.946994e-07 6.3271105e-07 0.00098617081 + 23 9.9120142e-07 6.9382916e-07 0.00098557406 + 24 1.09722e-06 7.5979853e-07 0.0009849612 + 25 1.2053692e-06 8.232213e-07 0.00098434971 + 26 1.3196547e-06 8.9901705e-07 0.0009836645 + 27 1.4380033e-06 9.7033126e-07 0.0009830068 + 28 1.5700587e-06 1.0444697e-06 0.00098229311 + 29 1.7089133e-06 1.1208219e-06 0.00098150213 + 30 1.839944e-06 1.1899315e-06 0.00098077686 + 31 1.9718088e-06 1.2560026e-06 0.00098003518 + 32 2.1244847e-06 1.3287355e-06 0.00097921099 + 33 2.2823018e-06 1.399856e-06 0.0009784037 + 34 2.4607034e-06 1.4769272e-06 0.00097754491 + 35 2.6410061e-06 1.5642459e-06 0.00097667479 + 36 2.8395019e-06 1.6571388e-06 0.00097572641 + 37 3.0476467e-06 1.7603492e-06 0.00097475881 + 38 3.2661567e-06 1.8666516e-06 0.00097373763 + 39 3.4857766e-06 1.9696572e-06 0.0009727081 + 40 3.7310241e-06 2.0910539e-06 0.00097155807 + 41 3.9947356e-06 2.2198868e-06 0.00097030871 + 42 4.2722057e-06 2.3576614e-06 0.00096896762 + 43 4.5444932e-06 2.496284e-06 0.00096760456 + 44 4.8307956e-06 2.637657e-06 0.00096619083 + 45 5.1356773e-06 2.795845e-06 0.00096470693 + 46 5.4835294e-06 2.9727162e-06 0.00096303835 + 47 5.8235502e-06 3.1451673e-06 0.00096140406 + 48 6.1541132e-06 3.3241907e-06 0.00095971129 + 49 6.4796693e-06 3.5094834e-06 0.00095790964 + 50 6.8009213e-06 3.7049195e-06 0.00095603039 + 51 7.1253629e-06 3.9139587e-06 0.0009540918 + 52 7.4712081e-06 4.1289537e-06 0.0009520767 + 53 7.8322309e-06 4.3481079e-06 0.00095003676 + 54 8.1941694e-06 4.5702968e-06 0.00094802906 + 55 8.579188e-06 4.7928135e-06 0.00094600351 + 56 8.9656493e-06 5.0253448e-06 0.0009438419 + 57 9.351102e-06 5.2569331e-06 0.00094169256 + 58 9.7645407e-06 5.4997767e-06 0.00093948055 + 59 1.0230434e-05 5.7547729e-06 0.00093714003 + 60 1.0724041e-05 6.0074589e-06 0.00093480857 + 61 1.1207453e-05 6.2647899e-06 0.00093244785 + 62 1.171285e-05 6.5384938e-06 0.00092998209 + 63 1.221299e-05 6.8124372e-06 0.00092751453 + 64 1.2743686e-05 7.0913777e-06 0.00092505171 + 65 1.3295725e-05 7.3773956e-06 0.00092256944 + 66 1.3906023e-05 7.6811232e-06 0.00091984092 + 67 1.4511348e-05 7.9951107e-06 0.0009170037 + 68 1.5116776e-05 8.3096758e-06 0.00091414977 + 69 1.571005e-05 8.6232285e-06 0.00091137219 + 70 1.6297136e-05 8.9388929e-06 0.00090857909 + 71 1.6849099e-05 9.2524846e-06 0.00090583473 + 72 1.7417168e-05 9.5688611e-06 0.00090308342 + 73 1.7971613e-05 9.8873586e-06 0.00090026584 + 74 1.8509472e-05 1.0203245e-05 0.00089755256 + 75 1.9047825e-05 1.0523755e-05 0.00089485804 + 76 1.9510646e-05 1.0848398e-05 0.00089217189 + 77 1.9903304e-05 1.1164286e-05 0.00088956967 + 78 2.0300948e-05 1.1466652e-05 0.00088700311 + 79 2.0696905e-05 1.177381e-05 0.00088439373 + 80 2.1058218e-05 1.2059606e-05 0.00088199635 + 81 2.139726e-05 1.233837e-05 0.0008797438 + 82 2.1755155e-05 1.261531e-05 0.00087745162 + 83 2.2051018e-05 1.2899972e-05 0.00087506863 + 84 2.2294567e-05 1.3160246e-05 0.00087288444 + 85 2.2559076e-05 1.3438712e-05 0.00087052617 + 86 2.2815918e-05 1.372546e-05 0.00086818634 + 87 2.3062616e-05 1.4017631e-05 0.00086572407 + 88 2.3324206e-05 1.4328439e-05 0.000862992 + 89 2.3559323e-05 1.4640964e-05 0.00086017364 + 90 2.3792776e-05 1.4978644e-05 0.0008570595 + 91 2.3990667e-05 1.5307214e-05 0.00085411601 + 92 2.4198637e-05 1.5649328e-05 0.00085112325 + 93 2.4419398e-05 1.6015833e-05 0.0008479391 + 94 2.4625252e-05 1.6393131e-05 0.00084474237 + 95 2.4816363e-05 1.674573e-05 0.00084165639 + 96 2.4982897e-05 1.7094435e-05 0.00083858996 + 97 2.5153682e-05 1.7451741e-05 0.00083536142 + 98 2.5288512e-05 1.780703e-05 0.00083221292 + 99 2.5384836e-05 1.8141862e-05 0.00082913227 + 100 2.5401412e-05 1.8457846e-05 0.00082619877 +Loop time of 0.00116067 on 1 procs for 100 steps with 3 atoms + +Performance: 3721997782.310 fs/day, 0.000 hours/fs, 86157.356 timesteps/s, 258.472 katom-step/s +88.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 1.441e-06 | 1.441e-06 | 1.441e-06 | 0.0 | 0.12 +Comm | 1.2111e-05 | 1.2111e-05 | 1.2111e-05 | 0.0 | 1.04 +Output | 0.00018148 | 0.00018148 | 0.00018148 | 0.0 | 15.64 +Modify | 0.0009054 | 0.0009054 | 0.0009054 | 0.0 | 78.01 +Other | | 6.023e-05 | | | 5.19 + +Nlocal: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 42 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/run.sh b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/run.sh new file mode 100644 index 00000000000..c1329f646a7 --- /dev/null +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_langevin/run.sh @@ -0,0 +1 @@ +mpirun -np $NBEADS $LMP -in in.lmp -partition ${NBEADS}x1 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/in.lmp b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/in.lmp new file mode 100644 index 00000000000..56d6d3932a5 --- /dev/null +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/in.lmp @@ -0,0 +1,60 @@ +# Units and dimensions +units electron +dimension 3 +boundary p p p +atom_style atomic +atom_modify map yes +pair_style none + +# Time step (in femtoseconds) +timestep 0.5 + +# Temperature (in Kelvin) +variable Temp equal 17.4 + +# Number of Nose-Hoover chains +variable nhc equal 4 + +# Force constant (in Hartree energies per Bohr radius squared) +variable k equal 1.2154614120000001e-08 + +# Number of beads +variable Nbeads equal 4 +variable ibead uloop ${Nbeads} pad +variable seed equal 18889 + +# Create box and atoms. All distances are in Bohr +region box block -1500 1500 -1500 1500 -1500 1500 +create_box 1 box +variable a loop 3 +label loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +next a +jump SELF loop + +# Electron mass (in amu) +mass 1 0.00054858 + +# Initialize velocities +velocity all create ${Temp} ${seed}${ibead} mom yes rot yes dist gaussian + +# Add harmonic external force +fix harm all spring/self ${k} + +# Add harmonic potential energy to total energy and potential energy +fix_modify harm energy yes + +# PIMD command +fix pimdb all pimd/nvt/bosonic method pimd temp ${Temp} nhc ${nhc} + +# Outputs +variable virial equal f_pimdb[3] +variable prim_kinetic equal f_pimdb[4] + +thermo_style custom step pe v_virial v_prim_kinetic +thermo 1 + +run 100 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++ new file mode 100644 index 00000000000..3d91f7ea877 --- /dev/null +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++ @@ -0,0 +1,2 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) +Running on 4 partitions of processors diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.0 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.0 new file mode 100644 index 00000000000..460e1cf1980 --- /dev/null +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.0 @@ -0,0 +1,237 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) +Processor partition = 0 + using 1 OpenMP thread(s) per MPI task +# Units and dimensions +units electron +dimension 3 +boundary p p p +atom_style atomic +atom_modify map yes +pair_style none + +# Time step (in femtoseconds) +timestep 0.5 + +# Temperature (in Kelvin) +variable Temp equal 17.4 + +# Number of Nose-Hoover chains +variable nhc equal 4 + +# Force constant (in Hartree energies per Bohr radius squared) +variable k equal 1.2154614120000001e-08 + +# Number of beads +variable Nbeads equal 4 +variable ibead uloop ${Nbeads} pad +variable ibead uloop 4 pad +variable seed equal 18889 + +# Create box and atoms. All distances are in Bohr +region box block -1500 1500 -1500 1500 -1500 1500 +create_box 1 box +Created orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + 1 by 1 by 1 MPI processor grid +variable a loop 3 +label loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -14.5 ${y1} ${z1} +create_atoms 1 single -14.5 9.5 ${z1} +create_atoms 1 single -14.5 9.5 1.5 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -14 ${y1} ${z1} +create_atoms 1 single -14 9 ${z1} +create_atoms 1 single -14 9 2 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -13.5 ${y1} ${z1} +create_atoms 1 single -13.5 8.5 ${z1} +create_atoms 1 single -13.5 8.5 2.5 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop + +# Electron mass (in amu) +mass 1 0.00054858 + +# Initialize velocities +velocity all create ${Temp} ${seed}${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 ${seed}${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 18889${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 188891 mom yes rot yes dist gaussian + +# Add harmonic external force +fix harm all spring/self ${k} +fix harm all spring/self 1.215461412e-08 + +# Add harmonic potential energy to total energy and potential energy +fix_modify harm energy yes + +# PIMD command +fix pimdb all pimd/nvt/bosonic method pimd temp ${Temp} nhc ${nhc} +fix pimdb all pimd/nvt/bosonic method pimd temp 17.4 nhc ${nhc} +fix pimdb all pimd/nvt/bosonic method pimd temp 17.4 nhc 4 + +# Outputs +variable virial equal f_pimdb[3] +variable prim_kinetic equal f_pimdb[4] + +thermo_style custom step pe v_virial v_prim_kinetic +thermo 1 + +run 100 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Fix pimd/nvt -P/(beta^2 * hbar^2) = -2.2139311e-05 (kcal/mol/A^2) + +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) +Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes + Step PotEng v_virial v_prim_kinetic + 0 0 0 0.00024794798 + 1 8.5849317e-10 4.5664581e-10 0.00024794215 + 2 3.4338094e-09 1.3424585e-09 0.00024793325 + 3 7.7255501e-09 2.6573351e-09 0.00024792129 + 4 1.3733112e-08 4.4011211e-09 0.00024790626 + 5 2.1455686e-08 6.5736113e-09 0.00024788818 + 6 3.0892259e-08 9.1745487e-09 0.00024786704 + 7 4.2041614e-08 1.2203626e-08 0.00024784285 + 8 5.4902328e-08 1.5660483e-08 0.0002478156 + 9 6.9472776e-08 1.9544712e-08 0.00024778532 + 10 8.5751128e-08 2.385585e-08 0.00024775199 + 11 1.0373535e-07 2.8593386e-08 0.00024771564 + 12 1.234232e-07 3.3756758e-08 0.00024767626 + 13 1.4481225e-07 3.9345352e-08 0.00024763386 + 14 1.6789985e-07 4.5358504e-08 0.00024758844 + 15 1.9268316e-07 5.1795501e-08 0.00024754003 + 16 2.1915914e-07 5.8655576e-08 0.00024748862 + 17 2.4732452e-07 6.5937915e-08 0.00024743423 + 18 2.7717588e-07 7.3641654e-08 0.00024737686 + 19 3.0870956e-07 8.1765876e-08 0.00024731653 + 20 3.4192172e-07 9.0309618e-08 0.00024725324 + 21 3.7680831e-07 9.9271863e-08 0.00024718701 + 22 4.1336509e-07 1.0865155e-07 0.00024711785 + 23 4.5158762e-07 1.1844756e-07 0.00024704578 + 24 4.9147126e-07 1.2865874e-07 0.0002469708 + 25 5.3301119e-07 1.3928387e-07 0.00024689293 + 26 5.7620236e-07 1.5032169e-07 0.00024681218 + 27 6.2103957e-07 1.6177089e-07 0.00024672857 + 28 6.675174e-07 1.7363012e-07 0.00024664212 + 29 7.1563024e-07 1.8589798e-07 0.00024655283 + 30 7.6537229e-07 1.9857299e-07 0.00024646073 + 31 8.1673756e-07 2.1165368e-07 0.00024636584 + 32 8.6971988e-07 2.2513849e-07 0.00024626816 + 33 9.2431288e-07 2.3902582e-07 0.00024616772 + 34 9.8051001e-07 2.5331402e-07 0.00024606453 + 35 1.0383045e-06 2.6800143e-07 0.00024595862 + 36 1.0976895e-06 2.8308629e-07 0.00024585001 + 37 1.1586578e-06 2.9856682e-07 0.0002457387 + 38 1.2212021e-06 3.1444121e-07 0.00024562473 + 39 1.2853151e-06 3.3070757e-07 0.00024550812 + 40 1.350989e-06 3.4736399e-07 0.00024538888 + 41 1.4182159e-06 3.644085e-07 0.00024526703 + 42 1.4869879e-06 3.8183911e-07 0.00024514261 + 43 1.5572969e-06 3.9965375e-07 0.00024501562 + 44 1.6291343e-06 4.1785034e-07 0.0002448861 + 45 1.7024917e-06 4.3642673e-07 0.00024475406 + 46 1.7773604e-06 4.5538075e-07 0.00024461954 + 47 1.8537315e-06 4.7471016e-07 0.00024448255 + 48 1.9315959e-06 4.9441271e-07 0.00024434312 + 49 2.0109445e-06 5.1448608e-07 0.00024420127 + 50 2.0917677e-06 5.3492792e-07 0.00024405703 + 51 2.1740562e-06 5.5573584e-07 0.00024391043 + 52 2.2578001e-06 5.769074e-07 0.00024376149 + 53 2.3429895e-06 5.9844014e-07 0.00024361023 + 54 2.4296146e-06 6.2033154e-07 0.00024345669 + 55 2.5176649e-06 6.4257904e-07 0.00024330088 + 56 2.6071302e-06 6.6518005e-07 0.00024314285 + 57 2.6980001e-06 6.8813194e-07 0.00024298261 + 58 2.7902637e-06 7.1143203e-07 0.0002428202 + 59 2.8839103e-06 7.3507763e-07 0.00024265563 + 60 2.9789289e-06 7.5906598e-07 0.00024248895 + 61 3.0753084e-06 7.833943e-07 0.00024232018 + 62 3.1730376e-06 8.0805977e-07 0.00024214934 + 63 3.2721049e-06 8.3305953e-07 0.00024197647 + 64 3.372499e-06 8.5839069e-07 0.00024180161 + 65 3.474208e-06 8.8405032e-07 0.00024162477 + 66 3.5772201e-06 9.1003545e-07 0.00024144598 + 67 3.6815235e-06 9.3634309e-07 0.00024126529 + 68 3.7871058e-06 9.6297021e-07 0.00024108272 + 69 3.893955e-06 9.8991374e-07 0.0002408983 + 70 4.0020586e-06 1.0171706e-06 0.00024071206 + 71 4.1114041e-06 1.0447376e-06 0.00024052403 + 72 4.2219789e-06 1.0726116e-06 0.00024033425 + 73 4.3337702e-06 1.1007895e-06 0.00024014274 + 74 4.4467651e-06 1.1292679e-06 0.00023994955 + 75 4.5609507e-06 1.1580437e-06 0.0002397547 + 76 4.6763137e-06 1.1871136e-06 0.00023955822 + 77 4.792841e-06 1.2164741e-06 0.00023936014 + 78 4.9105191e-06 1.2461221e-06 0.00023916051 + 79 5.0293346e-06 1.276054e-06 0.00023895935 + 80 5.149274e-06 1.3062666e-06 0.00023875669 + 81 5.2703234e-06 1.3367563e-06 0.00023855257 + 82 5.392469e-06 1.3675198e-06 0.00023834703 + 83 5.515697e-06 1.3985535e-06 0.00023814009 + 84 5.6399934e-06 1.4298539e-06 0.00023793178 + 85 5.7653439e-06 1.4614174e-06 0.00023772215 + 86 5.8917344e-06 1.4932406e-06 0.00023751123 + 87 6.0191505e-06 1.5253199e-06 0.00023729904 + 88 6.1475779e-06 1.5576515e-06 0.00023708563 + 89 6.277002e-06 1.590232e-06 0.00023687102 + 90 6.4074081e-06 1.6230576e-06 0.00023665526 + 91 6.5387817e-06 1.6561246e-06 0.00023643837 + 92 6.6711079e-06 1.6894294e-06 0.00023622039 + 93 6.8043718e-06 1.7229682e-06 0.00023600135 + 94 6.9385585e-06 1.7567372e-06 0.00023578129 + 95 7.0736529e-06 1.7907328e-06 0.00023556024 + 96 7.2096401e-06 1.8249512e-06 0.00023533824 + 97 7.3465046e-06 1.8593885e-06 0.00023511531 + 98 7.4842314e-06 1.8940408e-06 0.0002348915 + 99 7.622805e-06 1.9289045e-06 0.00023466684 + 100 7.76221e-06 1.9639756e-06 0.00023444136 +Loop time of 0.00193128 on 1 procs for 100 steps with 3 atoms + +Performance: 2236858456.568 fs/day, 0.000 hours/fs, 51779.131 timesteps/s, 155.337 katom-step/s +36.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 1.454e-06 | 1.454e-06 | 1.454e-06 | 0.0 | 0.08 +Comm | 2.3033e-05 | 2.3033e-05 | 2.3033e-05 | 0.0 | 1.19 +Output | 0.00030824 | 0.00030824 | 0.00030824 | 0.0 | 15.96 +Modify | 0.001541 | 0.001541 | 0.001541 | 0.0 | 79.79 +Other | | 5.754e-05 | | | 2.98 + +Nlocal: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 24 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.1 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.1 new file mode 100644 index 00000000000..7e01637f3d4 --- /dev/null +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.1 @@ -0,0 +1,235 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) +Processor partition = 1 + using 1 OpenMP thread(s) per MPI task +# Units and dimensions +units electron +dimension 3 +boundary p p p +atom_style atomic +atom_modify map yes +pair_style none + +# Time step (in femtoseconds) +timestep 0.5 + +# Temperature (in Kelvin) +variable Temp equal 17.4 + +# Number of Nose-Hoover chains +variable nhc equal 4 + +# Force constant (in Hartree energies per Bohr radius squared) +variable k equal 1.2154614120000001e-08 + +# Number of beads +variable Nbeads equal 4 +variable ibead uloop ${Nbeads} pad +variable ibead uloop 4 pad +variable seed equal 18889 + +# Create box and atoms. All distances are in Bohr +region box block -1500 1500 -1500 1500 -1500 1500 +create_box 1 box +Created orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + 1 by 1 by 1 MPI processor grid +variable a loop 3 +label loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -14.5 ${y1} ${z1} +create_atoms 1 single -14.5 9.5 ${z1} +create_atoms 1 single -14.5 9.5 1.5 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -14 ${y1} ${z1} +create_atoms 1 single -14 9 ${z1} +create_atoms 1 single -14 9 2 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -13.5 ${y1} ${z1} +create_atoms 1 single -13.5 8.5 ${z1} +create_atoms 1 single -13.5 8.5 2.5 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop + +# Electron mass (in amu) +mass 1 0.00054858 + +# Initialize velocities +velocity all create ${Temp} ${seed}${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 ${seed}${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 18889${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 188892 mom yes rot yes dist gaussian + +# Add harmonic external force +fix harm all spring/self ${k} +fix harm all spring/self 1.215461412e-08 + +# Add harmonic potential energy to total energy and potential energy +fix_modify harm energy yes + +# PIMD command +fix pimdb all pimd/nvt/bosonic method pimd temp ${Temp} nhc ${nhc} +fix pimdb all pimd/nvt/bosonic method pimd temp 17.4 nhc ${nhc} +fix pimdb all pimd/nvt/bosonic method pimd temp 17.4 nhc 4 + +# Outputs +variable virial equal f_pimdb[3] +variable prim_kinetic equal f_pimdb[4] + +thermo_style custom step pe v_virial v_prim_kinetic +thermo 1 + +run 100 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) +Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes + Step PotEng v_virial v_prim_kinetic + 0 0 0 0.00024796164 + 1 8.5850843e-10 5.313724e-10 0.00024796083 + 2 3.4339027e-09 1.4919466e-09 0.00024795841 + 3 7.7257901e-09 2.8816048e-09 0.00024795438 + 4 1.3733516e-08 4.7001635e-09 0.00024794873 + 5 2.1456164e-08 6.9473741e-09 0.00024794148 + 6 3.0892555e-08 9.6229225e-09 0.00024793261 + 7 4.2041252e-08 1.2726429e-08 0.00024792214 + 8 5.4900553e-08 1.6257449e-08 0.00024791006 + 9 6.9468499e-08 2.0215473e-08 0.00024789638 + 10 8.5742867e-08 2.4599926e-08 0.0002478811 + 11 1.0372118e-07 2.9410168e-08 0.00024786422 + 12 1.2340069e-07 3.4645495e-08 0.00024784576 + 13 1.447784e-07 4.0305136e-08 0.0002478257 + 14 1.6785106e-07 4.6388259e-08 0.00024780406 + 15 1.9261515e-07 5.2893965e-08 0.00024778084 + 16 2.190669e-07 5.9821291e-08 0.00024775605 + 17 2.4720228e-07 6.7169211e-08 0.00024772969 + 18 2.7701701e-07 7.4936635e-08 0.00024770176 + 19 3.0850655e-07 8.312241e-08 0.00024767228 + 20 3.416661e-07 9.1725317e-08 0.00024764125 + 21 3.7649064e-07 1.0074408e-07 0.00024760868 + 22 4.1297485e-07 1.1017735e-07 0.00024757457 + 23 4.511132e-07 1.2002372e-07 0.00024753893 + 24 4.9089989e-07 1.3028173e-07 0.00024750177 + 25 5.3232887e-07 1.4094984e-07 0.0002474631 + 26 5.7539386e-07 1.5202647e-07 0.00024742293 + 27 6.2008832e-07 1.6350996e-07 0.00024738126 + 28 6.6640547e-07 1.7539859e-07 0.00024733811 + 29 7.1433828e-07 1.876906e-07 0.00024729348 + 30 7.6387949e-07 2.0038414e-07 0.00024724738 + 31 8.150216e-07 2.1347732e-07 0.00024719983 + 32 8.6775685e-07 2.2696818e-07 0.00024715084 + 33 9.2207727e-07 2.4085472e-07 0.0002471004 + 34 9.7797464e-07 2.5513485e-07 0.00024704855 + 35 1.0354405e-06 2.6980645e-07 0.00024699528 + 36 1.0944662e-06 2.8486732e-07 0.00024694061 + 37 1.1550427e-06 3.0031522e-07 0.00024688456 + 38 1.2171611e-06 3.1614785e-07 0.00024682713 + 39 1.2808118e-06 3.3236283e-07 0.00024676833 + 40 1.3459853e-06 3.4895776e-07 0.00024670818 + 41 1.4126717e-06 3.6593016e-07 0.0002466467 + 42 1.4808611e-06 3.832775e-07 0.0002465839 + 43 1.5505431e-06 4.009972e-07 0.00024651978 + 44 1.6217074e-06 4.1908663e-07 0.00024645437 + 45 1.6943431e-06 4.3754308e-07 0.00024638767 + 46 1.7684394e-06 4.5636381e-07 0.00024631971 + 47 1.8439852e-06 4.7554603e-07 0.0002462505 + 48 1.9209691e-06 4.9508689e-07 0.00024618005 + 49 1.9993796e-06 5.1498348e-07 0.00024610839 + 50 2.079205e-06 5.3523286e-07 0.00024603551 + 51 2.1604333e-06 5.5583202e-07 0.00024596145 + 52 2.2430524e-06 5.7677791e-07 0.00024588621 + 53 2.32705e-06 5.9806742e-07 0.00024580981 + 54 2.4124135e-06 6.1969741e-07 0.00024573228 + 55 2.4991302e-06 6.4166468e-07 0.00024565362 + 56 2.5871872e-06 6.6396597e-07 0.00024557386 + 57 2.6765714e-06 6.8659801e-07 0.00024549301 + 58 2.7672695e-06 7.0955745e-07 0.00024541108 + 59 2.859268e-06 7.328409e-07 0.00024532811 + 60 2.9525533e-06 7.5644494e-07 0.00024524409 + 61 3.0471115e-06 7.8036609e-07 0.00024515907 + 62 3.1429287e-06 8.0460083e-07 0.00024507304 + 63 3.2399907e-06 8.2914562e-07 0.00024498603 + 64 3.3382831e-06 8.5399683e-07 0.00024489807 + 65 3.4377915e-06 8.7915084e-07 0.00024480916 + 66 3.5385011e-06 9.0460395e-07 0.00024471933 + 67 3.6403972e-06 9.3035245e-07 0.0002446286 + 68 3.7434648e-06 9.5639257e-07 0.00024453698 + 69 3.8476886e-06 9.8272051e-07 0.0002444445 + 70 3.9530535e-06 1.0093324e-06 0.00024435118 + 71 4.0595439e-06 1.0362244e-06 0.00024425703 + 72 4.1671443e-06 1.0633926e-06 0.00024416208 + 73 4.275839e-06 1.0908331e-06 0.00024406635 + 74 4.3856121e-06 1.1185418e-06 0.00024396985 + 75 4.4964475e-06 1.1465147e-06 0.00024387262 + 76 4.6083292e-06 1.1747478e-06 0.00024377466 + 77 4.7212408e-06 1.2032371e-06 0.00024367601 + 78 4.835166e-06 1.2319783e-06 0.00024357668 + 79 4.9500883e-06 1.2609674e-06 0.00024347669 + 80 5.0659909e-06 1.2902001e-06 0.00024337607 + 81 5.1828572e-06 1.3196723e-06 0.00024327483 + 82 5.3006702e-06 1.3493797e-06 0.000243173 + 83 5.419413e-06 1.379318e-06 0.0002430706 + 84 5.5390685e-06 1.4094831e-06 0.00024296765 + 85 5.6596194e-06 1.4398705e-06 0.00024286417 + 86 5.7810485e-06 1.4704759e-06 0.00024276019 + 87 5.9033384e-06 1.501295e-06 0.00024265573 + 88 6.0264715e-06 1.5323234e-06 0.00024255081 + 89 6.1504303e-06 1.5635565e-06 0.00024244545 + 90 6.275197e-06 1.5949902e-06 0.00024233967 + 91 6.400754e-06 1.6266197e-06 0.0002422335 + 92 6.5270834e-06 1.6584408e-06 0.00024212696 + 93 6.6541672e-06 1.6904488e-06 0.00024202007 + 94 6.7819875e-06 1.7226394e-06 0.00024191285 + 95 6.9105262e-06 1.7550078e-06 0.00024180534 + 96 7.0397651e-06 1.7875497e-06 0.00024169754 + 97 7.169686e-06 1.8202604e-06 0.00024158948 + 98 7.3002707e-06 1.8531354e-06 0.00024148118 + 99 7.4315008e-06 1.88617e-06 0.00024137268 + 100 7.563358e-06 1.9193596e-06 0.00024126398 +Loop time of 0.00190888 on 1 procs for 100 steps with 3 atoms + +Performance: 2263110719.025 fs/day, 0.000 hours/fs, 52386.822 timesteps/s, 157.160 katom-step/s +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 2.774e-06 | 2.774e-06 | 2.774e-06 | 0.0 | 0.15 +Comm | 2.3215e-05 | 2.3215e-05 | 2.3215e-05 | 0.0 | 1.22 +Output | 0.00042246 | 0.00042246 | 0.00042246 | 0.0 | 22.13 +Modify | 0.0013744 | 0.0013744 | 0.0013744 | 0.0 | 72.00 +Other | | 8.601e-05 | | | 4.51 + +Nlocal: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 23 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.2 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.2 new file mode 100644 index 00000000000..9540baaf279 --- /dev/null +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.2 @@ -0,0 +1,235 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) +Processor partition = 2 + using 1 OpenMP thread(s) per MPI task +# Units and dimensions +units electron +dimension 3 +boundary p p p +atom_style atomic +atom_modify map yes +pair_style none + +# Time step (in femtoseconds) +timestep 0.5 + +# Temperature (in Kelvin) +variable Temp equal 17.4 + +# Number of Nose-Hoover chains +variable nhc equal 4 + +# Force constant (in Hartree energies per Bohr radius squared) +variable k equal 1.2154614120000001e-08 + +# Number of beads +variable Nbeads equal 4 +variable ibead uloop ${Nbeads} pad +variable ibead uloop 4 pad +variable seed equal 18889 + +# Create box and atoms. All distances are in Bohr +region box block -1500 1500 -1500 1500 -1500 1500 +create_box 1 box +Created orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + 1 by 1 by 1 MPI processor grid +variable a loop 3 +label loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -14.5 ${y1} ${z1} +create_atoms 1 single -14.5 9.5 ${z1} +create_atoms 1 single -14.5 9.5 1.5 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -14 ${y1} ${z1} +create_atoms 1 single -14 9 ${z1} +create_atoms 1 single -14 9 2 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -13.5 ${y1} ${z1} +create_atoms 1 single -13.5 8.5 ${z1} +create_atoms 1 single -13.5 8.5 2.5 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop + +# Electron mass (in amu) +mass 1 0.00054858 + +# Initialize velocities +velocity all create ${Temp} ${seed}${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 ${seed}${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 18889${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 188893 mom yes rot yes dist gaussian + +# Add harmonic external force +fix harm all spring/self ${k} +fix harm all spring/self 1.215461412e-08 + +# Add harmonic potential energy to total energy and potential energy +fix_modify harm energy yes + +# PIMD command +fix pimdb all pimd/nvt/bosonic method pimd temp ${Temp} nhc ${nhc} +fix pimdb all pimd/nvt/bosonic method pimd temp 17.4 nhc ${nhc} +fix pimdb all pimd/nvt/bosonic method pimd temp 17.4 nhc 4 + +# Outputs +variable virial equal f_pimdb[3] +variable prim_kinetic equal f_pimdb[4] + +thermo_style custom step pe v_virial v_prim_kinetic +thermo 1 + +run 100 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) +Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes + Step PotEng v_virial v_prim_kinetic + 0 0 0 0.00024796164 + 1 8.5850845e-10 -3.6831179e-10 0.0002479594 + 2 3.4338783e-09 -3.0736303e-10 0.00024795267 + 3 7.7256433e-09 1.8277487e-10 0.00024794145 + 4 1.3733026e-08 1.1019528e-09 0.00024792576 + 5 2.145494e-08 2.449944e-09 0.00024790558 + 6 3.0889985e-08 4.226444e-09 0.00024788093 + 7 4.2036455e-08 6.4310711e-09 0.00024785181 + 8 5.4892332e-08 9.0633658e-09 0.00024781823 + 9 6.9455288e-08 1.2122792e-08 0.00024778019 + 10 8.572269e-08 1.5608734e-08 0.0002477377 + 11 1.0369159e-07 1.9520504e-08 0.00024769077 + 12 1.2335875e-07 2.3857331e-08 0.00024763941 + 13 1.4472059e-07 2.8618373e-08 0.00024758363 + 14 1.6777327e-07 3.3802708e-08 0.00024752344 + 15 1.9251262e-07 3.940934e-08 0.00024745886 + 16 2.1893415e-07 4.5437194e-08 0.00024738989 + 17 2.4703311e-07 5.1885122e-08 0.00024731656 + 18 2.768044e-07 5.8751899e-08 0.00024723887 + 19 3.0824267e-07 6.6036227e-08 0.00024715685 + 20 3.4134222e-07 7.3736729e-08 0.00024707051 + 21 3.7609709e-07 8.1851958e-08 0.00024697986 + 22 4.1250102e-07 9.0380389e-08 0.00024688494 + 23 4.5054742e-07 9.9320426e-08 0.00024678575 + 24 4.9022945e-07 1.086704e-07 0.00024668231 + 25 5.3153996e-07 1.1842856e-07 0.00024657466 + 26 5.744715e-07 1.285931e-07 0.00024646281 + 27 6.1901635e-07 1.3916212e-07 0.00024634678 + 28 6.6516648e-07 1.5013367e-07 0.0002462266 + 29 7.1291361e-07 1.6150571e-07 0.00024610229 + 30 7.6224914e-07 1.7327614e-07 0.00024597388 + 31 8.1316422e-07 1.8544279e-07 0.0002458414 + 32 8.6564969e-07 1.9800342e-07 0.00024570487 + 33 9.1969614e-07 2.109557e-07 0.00024556432 + 34 9.7529388e-07 2.2429727e-07 0.00024541978 + 35 1.0324329e-06 2.3802567e-07 0.00024527128 + 36 1.0911031e-06 2.5213838e-07 0.00024511886 + 37 1.1512938e-06 2.6663282e-07 0.00024496253 + 38 1.2129943e-06 2.8150634e-07 0.00024480234 + 39 1.2761936e-06 2.9675622e-07 0.00024463831 + 40 1.3408803e-06 3.1237968e-07 0.00024447049 + 41 1.407043e-06 3.2837388e-07 0.0002442989 + 42 1.4746698e-06 3.447359e-07 0.00024412359 + 43 1.5437487e-06 3.6146277e-07 0.00024394458 + 44 1.6142674e-06 3.7855146e-07 0.00024376192 + 45 1.6862132e-06 3.9599886e-07 0.00024357564 + 46 1.7595735e-06 4.1380182e-07 0.00024338577 + 47 1.8343351e-06 4.3195711e-07 0.00024319237 + 48 1.9104848e-06 4.5046147e-07 0.00024299547 + 49 1.9880091e-06 4.6931154e-07 0.00024279511 + 50 2.0668943e-06 4.8850394e-07 0.00024259132 + 51 2.1471263e-06 5.0803521e-07 0.00024238416 + 52 2.228691e-06 5.2790184e-07 0.00024217367 + 53 2.311574e-06 5.4810027e-07 0.00024195988 + 54 2.3957606e-06 5.6862687e-07 0.00024174285 + 55 2.481236e-06 5.8947797e-07 0.00024152261 + 56 2.5679851e-06 6.1064984e-07 0.00024129922 + 57 2.6559926e-06 6.3213871e-07 0.00024107271 + 58 2.7452431e-06 6.5394073e-07 0.00024084313 + 59 2.8357209e-06 6.7605203e-07 0.00024061054 + 60 2.9274101e-06 6.9846868e-07 0.00024037498 + 61 3.0202947e-06 7.2118669e-07 0.00024013649 + 62 3.1143583e-06 7.4420204e-07 0.00023989513 + 63 3.2095846e-06 7.6751065e-07 0.00023965094 + 64 3.3059569e-06 7.911084e-07 0.00023940398 + 65 3.4034585e-06 8.1499113e-07 0.00023915429 + 66 3.5020722e-06 8.3915461e-07 0.00023890193 + 67 3.601781e-06 8.6359461e-07 0.00023864694 + 68 3.7025676e-06 8.8830681e-07 0.00023838939 + 69 3.8044144e-06 9.132869e-07 0.00023812931 + 70 3.9073038e-06 9.3853048e-07 0.00023786677 + 71 4.0112181e-06 9.6403314e-07 0.00023760182 + 72 4.1161392e-06 9.8979043e-07 0.00023733451 + 73 4.2220491e-06 1.0157978e-06 0.0002370649 + 74 4.3289295e-06 1.0420509e-06 0.00023679303 + 75 4.4367621e-06 1.068545e-06 0.00023651897 + 76 4.5455283e-06 1.0952755e-06 0.00023624277 + 77 4.6552095e-06 1.1222378e-06 0.00023596449 + 78 4.7657869e-06 1.1494273e-06 0.00023568418 + 79 4.8772416e-06 1.1768393e-06 0.0002354019 + 80 4.9895545e-06 1.2044689e-06 0.00023511771 + 81 5.1027067e-06 1.2323116e-06 0.00023483166 + 82 5.2166788e-06 1.2603625e-06 0.00023454381 + 83 5.3314515e-06 1.2886168e-06 0.00023425422 + 84 5.4470054e-06 1.3170697e-06 0.00023396295 + 85 5.5633208e-06 1.3457162e-06 0.00023367006 + 86 5.6803783e-06 1.3745516e-06 0.0002333756 + 87 5.798158e-06 1.403571e-06 0.00023307963 + 88 5.9166402e-06 1.4327693e-06 0.00023278222 + 89 6.0358049e-06 1.4621418e-06 0.00023248341 + 90 6.1556323e-06 1.4916833e-06 0.00023218329 + 91 6.2761023e-06 1.5213889e-06 0.00023188189 + 92 6.3971948e-06 1.5512537e-06 0.00023157929 + 93 6.5188897e-06 1.5812727e-06 0.00023127554 + 94 6.6411667e-06 1.6114407e-06 0.0002309707 + 95 6.7640056e-06 1.6417527e-06 0.00023066484 + 96 6.8873862e-06 1.6722038e-06 0.00023035801 + 97 7.011288e-06 1.7027888e-06 0.00023005028 + 98 7.1356907e-06 1.7335027e-06 0.0002297417 + 99 7.2605738e-06 1.7643404e-06 0.00022943234 + 100 7.3859169e-06 1.7952968e-06 0.00022912226 +Loop time of 0.00195857 on 1 procs for 100 steps with 3 atoms + +Performance: 2205688634.372 fs/day, 0.000 hours/fs, 51057.607 timesteps/s, 153.173 katom-step/s +39.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 1.602e-06 | 1.602e-06 | 1.602e-06 | 0.0 | 0.08 +Comm | 1.6951e-05 | 1.6951e-05 | 1.6951e-05 | 0.0 | 0.87 +Output | 0.00032627 | 0.00032627 | 0.00032627 | 0.0 | 16.66 +Modify | 0.0015486 | 0.0015486 | 0.0015486 | 0.0 | 79.07 +Other | | 6.514e-05 | | | 3.33 + +Nlocal: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 24 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.3 b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.3 new file mode 100644 index 00000000000..de7655776f2 --- /dev/null +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/log.13Mar2025.g++.3 @@ -0,0 +1,235 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-344-g0a4a2f6deb-modified) +Processor partition = 3 + using 1 OpenMP thread(s) per MPI task +# Units and dimensions +units electron +dimension 3 +boundary p p p +atom_style atomic +atom_modify map yes +pair_style none + +# Time step (in femtoseconds) +timestep 0.5 + +# Temperature (in Kelvin) +variable Temp equal 17.4 + +# Number of Nose-Hoover chains +variable nhc equal 4 + +# Force constant (in Hartree energies per Bohr radius squared) +variable k equal 1.2154614120000001e-08 + +# Number of beads +variable Nbeads equal 4 +variable ibead uloop ${Nbeads} pad +variable ibead uloop 4 pad +variable seed equal 18889 + +# Create box and atoms. All distances are in Bohr +region box block -1500 1500 -1500 1500 -1500 1500 +create_box 1 box +Created orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + 1 by 1 by 1 MPI processor grid +variable a loop 3 +label loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -14.5 ${y1} ${z1} +create_atoms 1 single -14.5 9.5 ${z1} +create_atoms 1 single -14.5 9.5 1.5 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -14 ${y1} ${z1} +create_atoms 1 single -14 9 ${z1} +create_atoms 1 single -14 9 2 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop +variable x1 equal -15.0+0.5*v_a +variable y1 equal 10.0-0.5*v_a +variable z1 equal 1+0.5*v_a +create_atoms 1 single ${x1} ${y1} ${z1} +create_atoms 1 single -13.5 ${y1} ${z1} +create_atoms 1 single -13.5 8.5 ${z1} +create_atoms 1 single -13.5 8.5 2.5 +Created 1 atoms + using lattice units in orthogonal box = (-1500 -1500 -1500) to (1500 1500 1500) + create_atoms CPU = 0.000 seconds +next a +jump SELF loop + +# Electron mass (in amu) +mass 1 0.00054858 + +# Initialize velocities +velocity all create ${Temp} ${seed}${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 ${seed}${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 18889${ibead} mom yes rot yes dist gaussian +velocity all create 17.4 188894 mom yes rot yes dist gaussian + +# Add harmonic external force +fix harm all spring/self ${k} +fix harm all spring/self 1.215461412e-08 + +# Add harmonic potential energy to total energy and potential energy +fix_modify harm energy yes + +# PIMD command +fix pimdb all pimd/nvt/bosonic method pimd temp ${Temp} nhc ${nhc} +fix pimdb all pimd/nvt/bosonic method pimd temp 17.4 nhc ${nhc} +fix pimdb all pimd/nvt/bosonic method pimd temp 17.4 nhc 4 + +# Outputs +variable virial equal f_pimdb[3] +variable prim_kinetic equal f_pimdb[4] + +thermo_style custom step pe v_virial v_prim_kinetic +thermo 1 + +run 100 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2444) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:212) +Per MPI rank memory allocation (min/avg/max) = 9.176 | 9.176 | 9.176 Mbytes + Step PotEng v_virial v_prim_kinetic + 0 0 0 0.00024796164 + 1 8.5847879e-10 4.4463719e-10 0.00024796024 + 2 3.4336684e-09 1.3183829e-09 0.00024795602 + 3 7.7250055e-09 2.6210625e-09 0.000247949 + 4 1.3731669e-08 4.3524371e-09 0.00024793917 + 5 2.1452581e-08 6.5122035e-09 0.00024792653 + 6 3.0886407e-08 9.0999942e-09 0.0002479111 + 7 4.2031554e-08 1.2115377e-08 0.00024789287 + 8 5.4886174e-08 1.5557858e-08 0.00024787185 + 9 6.9448162e-08 1.9426875e-08 0.00024784804 + 10 8.5715159e-08 2.3721806e-08 0.00024782146 + 11 1.0368455e-07 2.8441963e-08 0.0002477921 + 12 1.2335346e-07 3.3586595e-08 0.00024775998 + 13 1.4471878e-07 3.9154888e-08 0.0002477251 + 14 1.6777712e-07 4.5145965e-08 0.00024768748 + 15 1.9252485e-07 5.1558884e-08 0.00024764712 + 16 2.1895809e-07 5.8392642e-08 0.00024760403 + 17 2.4707272e-07 6.5646173e-08 0.00024755823 + 18 2.7686434e-07 7.3318348e-08 0.00024750973 + 19 3.0832834e-07 8.1407976e-08 0.00024745854 + 20 3.4145982e-07 8.9913804e-08 0.00024740467 + 21 3.7625367e-07 9.8834518e-08 0.00024734813 + 22 4.127045e-07 1.0816874e-07 0.00024728895 + 23 4.5080671e-07 1.1791504e-07 0.00024722714 + 24 4.9055443e-07 1.2807191e-07 0.00024716271 + 25 5.3194155e-07 1.3863779e-07 0.00024709568 + 26 5.7496174e-07 1.4961107e-07 0.00024702607 + 27 6.1960841e-07 1.6099007e-07 0.00024695389 + 28 6.6587473e-07 1.7277305e-07 0.00024687917 + 29 7.1375365e-07 1.8495821e-07 0.00024680191 + 30 7.6323786e-07 1.975437e-07 0.00024672216 + 31 8.1431984e-07 2.1052759e-07 0.00024663991 + 32 8.6699183e-07 2.2390793e-07 0.0002465552 + 33 9.2124582e-07 2.3768267e-07 0.00024646805 + 34 9.7707361e-07 2.5184974e-07 0.00024637847 + 35 1.0344667e-06 2.6640698e-07 0.0002462865 + 36 1.0934165e-06 2.813522e-07 0.00024619215 + 37 1.1539141e-06 2.9668313e-07 0.00024609545 + 38 1.2159503e-06 3.1239747e-07 0.00024599643 + 39 1.2795157e-06 3.2849286e-07 0.00024589511 + 40 1.344601e-06 3.4496686e-07 0.00024579151 + 41 1.4111961e-06 3.61817e-07 0.00024568566 + 42 1.4792913e-06 3.7904076e-07 0.0002455776 + 43 1.5488762e-06 3.9663555e-07 0.00024546734 + 44 1.6199404e-06 4.1459874e-07 0.00024535492 + 45 1.6924734e-06 4.3292764e-07 0.00024524035 + 46 1.7664643e-06 4.5161952e-07 0.00024512369 + 47 1.841902e-06 4.7067159e-07 0.00024500494 + 48 1.9187753e-06 4.90081e-07 0.00024488415 + 49 1.9970729e-06 5.0984488e-07 0.00024476135 + 50 2.076783e-06 5.2996028e-07 0.00024463656 + 51 2.1578939e-06 5.5042422e-07 0.00024450981 + 52 2.2403935e-06 5.7123366e-07 0.00024438115 + 53 2.3242696e-06 5.9238553e-07 0.0002442506 + 54 2.4095099e-06 6.138767e-07 0.00024411819 + 55 2.4961017e-06 6.3570399e-07 0.00024398396 + 56 2.5840323e-06 6.5786419e-07 0.00024384795 + 57 2.6732887e-06 6.8035404e-07 0.00024371018 + 58 2.7638579e-06 7.0317021e-07 0.0002435707 + 59 2.8557265e-06 7.2630938e-07 0.00024342953 + 60 2.9488811e-06 7.4976814e-07 0.00024328672 + 61 3.0433081e-06 7.7354305e-07 0.0002431423 + 62 3.1389936e-06 7.9763065e-07 0.00024299631 + 63 3.2359238e-06 8.2202741e-07 0.00024284878 + 64 3.3340844e-06 8.4672977e-07 0.00024269976 + 65 3.4334612e-06 8.7173415e-07 0.00024254927 + 66 3.5340397e-06 8.970369e-07 0.00024239736 + 67 3.6358055e-06 9.2263435e-07 0.00024224406 + 68 3.7387437e-06 9.4852279e-07 0.00024208942 + 69 3.8428394e-06 9.7469849e-07 0.00024193348 + 70 3.9480777e-06 1.0011576e-06 0.00024177626 + 71 4.0544433e-06 1.0278964e-06 0.00024161782 + 72 4.1619211e-06 1.054911e-06 0.0002414582 + 73 4.2704954e-06 1.0821976e-06 0.00024129742 + 74 4.3801508e-06 1.1097521e-06 0.00024113554 + 75 4.4908716e-06 1.1375706e-06 0.0002409726 + 76 4.6026419e-06 1.1656492e-06 0.00024080863 + 77 4.7154459e-06 1.1939839e-06 0.00024064367 + 78 4.8292673e-06 1.2225706e-06 0.00024047778 + 79 4.9440901e-06 1.2514052e-06 0.00024031099 + 80 5.059898e-06 1.2804837e-06 0.00024014333 + 81 5.1766745e-06 1.309802e-06 0.00023997487 + 82 5.2944032e-06 1.3393558e-06 0.00023980562 + 83 5.4130674e-06 1.369141e-06 0.00023963565 + 84 5.5326505e-06 1.3991534e-06 0.00023946499 + 85 5.6531355e-06 1.4293887e-06 0.00023929369 + 86 5.7745057e-06 1.4598429e-06 0.00023912178 + 87 5.8967439e-06 1.4905114e-06 0.00023894931 + 88 6.0198332e-06 1.5213902e-06 0.00023877633 + 89 6.1437564e-06 1.5524748e-06 0.00023860287 + 90 6.2684962e-06 1.5837609e-06 0.00023842898 + 91 6.3940353e-06 1.6152441e-06 0.00023825471 + 92 6.5203562e-06 1.6469202e-06 0.0002380801 + 93 6.6474416e-06 1.6787847e-06 0.00023790518 + 94 6.7752739e-06 1.7108332e-06 0.00023773001 + 95 6.9038354e-06 1.7430613e-06 0.00023755463 + 96 7.0331085e-06 1.7754645e-06 0.00023737908 + 97 7.1630755e-06 1.8080385e-06 0.00023720341 + 98 7.2937187e-06 1.8407787e-06 0.00023702765 + 99 7.4250201e-06 1.8736806e-06 0.00023685186 + 100 7.5569619e-06 1.9067398e-06 0.00023667607 +Loop time of 0.00197094 on 1 procs for 100 steps with 3 atoms + +Performance: 2191851993.165 fs/day, 0.000 hours/fs, 50737.315 timesteps/s, 152.212 katom-step/s +37.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 1.652e-06 | 1.652e-06 | 1.652e-06 | 0.0 | 0.08 +Comm | 1.7965e-05 | 1.7965e-05 | 1.7965e-05 | 0.0 | 0.91 +Output | 0.00036011 | 0.00036011 | 0.00036011 | 0.0 | 18.27 +Modify | 0.0015231 | 0.0015231 | 0.0015231 | 0.0 | 77.28 +Other | | 6.806e-05 | | | 3.45 + +Nlocal: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 24 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/run.sh b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/run.sh new file mode 100644 index 00000000000..c1329f646a7 --- /dev/null +++ b/examples/PACKAGES/pimd_bosonic/harmonic_trap_nvt/run.sh @@ -0,0 +1 @@ +mpirun -np $NBEADS $LMP -in in.lmp -partition ${NBEADS}x1 diff --git a/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt b/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt index fb0324cabe8..f19eee339de 100644 --- a/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt +++ b/examples/PACKAGES/reaction/nylon,6-6_melt/in.large_nylon_melt @@ -58,4 +58,4 @@ thermo_style custom step temp press density f_myrxns[*] # cumulative reaction co run 200 # write_restart restart_longrun -# write_data restart_longrun.data +# write_data restart_longrun.data nofix diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized index 4998ea7d9d5..06ac9d5cb75 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized @@ -43,7 +43,6 @@ thermo 50 fix myrxns all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & - react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes fix 1 statted_grp_REACT nvt temp 300 300 100 @@ -59,4 +58,4 @@ thermo_style custom step temp press density f_myrxns[*] run 10000 # write_restart restart_longrun -# write_data restart_longrun.data +# write_data restart_longrun.data nofix diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability index 4b268cf0d9c..80f86db1ec4 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability @@ -62,4 +62,4 @@ thermo_style custom step temp press density v_prob1 v_prob2 f_myrxns[*] run ${runsteps} # write_restart restart_longrun -# write_data restart_longrun.data +# write_data restart_longrun.data nofix diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized index 3ecf552174c..74f521d74e1 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized @@ -55,4 +55,4 @@ thermo_style custom step temp press density f_myrxns[*] run 1000 # write_restart restart_longrun -# write_data restart_longrun.data +# write_data restart_longrun.data nofix diff --git a/examples/PACKAGES/reaction/tiny_nylon_json/in.tiny_nylon.stabilized b/examples/PACKAGES/reaction/tiny_nylon_json/in.tiny_nylon.stabilized new file mode 100644 index 00000000000..a8a4492bfbc --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_json/in.tiny_nylon.stabilized @@ -0,0 +1,61 @@ +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_nylon.data & + extra/bond/per/atom 5 & + extra/angle/per/atom 15 & + extra/dihedral/per/atom 15 & + extra/improper/per/atom 25 & + extra/special/per/atom 25 + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.json +molecule mol2 rxn1_stp1_reacted.json +molecule mol3 rxn1_stp2_unreacted.json +molecule mol4 rxn1_stp2_reacted.json + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix myrxns all bond/react stabilization yes statted_grp .03 & + react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & + react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density f_myrxns[*] + +# restart 100 restart1 restart2 + +run 10000 + +# write_restart restart_longrun +# write_data restart_longrun.data diff --git a/examples/PACKAGES/reaction/tiny_nylon_json/log.tiny_nylon.stabilized.12Jun2025.g++.1 b/examples/PACKAGES/reaction/tiny_nylon_json/log.tiny_nylon.stabilized.12Jun2025.g++.1 new file mode 100644 index 00000000000..eb8546b4bec --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_json/log.tiny_nylon.stabilized.12Jun2025.g++.1 @@ -0,0 +1,444 @@ +LAMMPS (2 Apr 2025 - Development - patch_2Apr2025-583-g5868aa095d-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 16 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 1 + special bond factors coul: 0 0 1 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 35 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.json +Read molecule template mol1: +(no title) + 1 molecules + 0 fragments + 18 atoms with max type 0 + 16 bonds with max type 8 + 25 angles with max type 25 + 23 dihedrals with max type 33 + 2 impropers with max type 3 +molecule mol2 rxn1_stp1_reacted.json +Read molecule template mol2: +(no title) + 1 molecules + 0 fragments + 18 atoms with max type 0 + 17 bonds with max type 11 + 31 angles with max type 24 + 39 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.json +Read molecule template mol3: +(no title) + 1 molecules + 0 fragments + 15 atoms with max type 0 + 14 bonds with max type 11 + 25 angles with max type 24 + 30 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.json +Read molecule template mol4: +(no title) + 1 molecules + 0 fragments + 15 atoms with max type 0 + 13 bonds with max type 13 + 19 angles with max type 26 + 16 dihedrals with max type 29 + 2 impropers with max type 5 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes +WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2708) +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2708) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density f_myrxns[*] + +# restart 100 restart1 restart2 + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282--3297} +} + +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012, doi:10.1016/j.cpc.2024.109287 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +@Article{Gissinger24, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {Molecular Modeling of Reactive Systems with REACTER}, + journal = {Computer Physics Communications}, + year = 2024, + volume = 304, + number = 109287 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.23408048 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.018627396 + estimated relative force accuracy = 5.6095851e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 8000 3375 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 34 | 34 | 34 Mbytes + Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 300 357.25588 0.0034851739 0 0 + 50 328.952 -39.291672 0.0034851739 1 0 + 100 311.59495 29.741131 0.0034851739 1 1 + 150 325.04965 -19.624049 0.0034851739 1 1 + 200 313.15254 15.730975 0.0034851739 1 1 + 250 307.88805 -22.944869 0.0034851739 1 1 + 300 287.9343 6.7916738 0.0034851739 1 1 + 350 314.40601 12.913246 0.0034851739 1 1 + 400 304.58587 6.9804459 0.0034851739 1 1 + 450 300.97668 14.68689 0.0034851739 1 1 + 500 345.19498 -29.961085 0.0034851739 1 1 + 550 229.37329 12.88087 0.0034851739 1 1 + 600 239.75504 -3.575567 0.0034851739 1 1 + 650 257.58951 -5.0844118 0.0034851739 1 1 + 700 249.84121 22.825491 0.0034851739 1 1 + 750 287.62022 28.059197 0.0034851739 1 1 + 800 352.31339 -50.233738 0.0034851739 1 1 + 850 316.12821 22.493396 0.0034851739 1 1 + 900 283.85252 26.129698 0.0034851739 1 1 + 950 290.30591 -25.743121 0.0034851739 1 1 + 1000 346.57856 -2.1188627 0.0034851739 1 1 + 1050 251.23391 20.636107 0.0034851739 1 1 + 1100 267.48303 -15.912571 0.0034851739 1 1 + 1150 282.66256 14.019753 0.0034851739 1 1 + 1200 227.56518 -27.076623 0.0034851739 1 1 + 1250 232.7204 -1.0387593 0.0034851739 1 1 + 1300 277.28783 32.449571 0.0034851739 1 1 + 1350 308.5732 -11.129035 0.0034851739 1 1 + 1400 264.96641 -20.93416 0.0034851739 1 1 + 1450 262.83931 30.82366 0.0034851739 1 1 + 1500 276.23182 -24.480049 0.0034851739 1 1 + 1550 319.00599 -9.8372065 0.0034851739 1 1 + 1600 316.48228 -15.940319 0.0034851739 1 1 + 1650 277.213 1.3856424 0.0034851739 1 1 + 1700 302.34736 -27.623644 0.0034851739 1 1 + 1750 312.06738 -52.786773 0.0034851739 1 1 + 1800 232.82457 -8.2208725 0.0034851739 1 1 + 1850 219.66312 0.0019676295 0.0034851739 1 1 + 1900 245.49515 -24.208901 0.0034851739 1 1 + 1950 262.40648 -1.8634047 0.0034851739 1 1 + 2000 307.5184 10.588572 0.0034851739 1 1 + 2050 316.54878 8.3925575 0.0034851739 1 1 + 2100 318.99324 29.042199 0.0034851739 1 1 + 2150 352.69886 18.443891 0.0034851739 1 1 + 2200 326.32556 -38.670826 0.0034851739 1 1 + 2250 333.73083 15.388091 0.0034851739 1 1 + 2300 258.51644 -42.524581 0.0034851739 1 1 + 2350 259.55019 -23.484535 0.0034851739 1 1 + 2400 289.75114 28.367986 0.0034851739 1 1 + 2450 312.34376 10.345659 0.0034851739 1 1 + 2500 298.65847 -14.077573 0.0034851739 1 1 + 2550 237.48617 -55.545493 0.0034851739 1 1 + 2600 266.79718 -17.165884 0.0034851739 1 1 + 2650 297.32794 -30.336059 0.0034851739 1 1 + 2700 258.77594 -1.3622741 0.0034851739 1 1 + 2750 240.05564 -0.4418629 0.0034851739 1 1 + 2800 189.88737 -13.20747 0.0034851739 1 1 + 2850 260.84014 -18.597276 0.0034851739 1 1 + 2900 299.99473 -7.3249394 0.0034851739 1 1 + 2950 377.90497 18.041664 0.0034851739 1 1 + 3000 263.92156 -54.260856 0.0034851739 1 1 + 3050 273.64003 26.973976 0.0034851739 1 1 + 3100 276.52232 -3.8583179 0.0034851739 1 1 + 3150 351.27802 84.899229 0.0034851739 1 1 + 3200 327.48822 -10.339189 0.0034851739 1 1 + 3250 356.11987 16.719201 0.0034851739 1 1 + 3300 263.01966 -18.033913 0.0034851739 1 1 + 3350 285.41196 -24.466282 0.0034851739 1 1 + 3400 233.65271 -39.293739 0.0034851739 1 1 + 3450 276.32895 44.300639 0.0034851739 1 1 + 3500 300.42687 28.489275 0.0034851739 1 1 + 3550 254.03142 -24.335427 0.0034851739 1 1 + 3600 304.6963 4.5827938 0.0034851739 1 1 + 3650 321.1785 -15.477109 0.0034851739 1 1 + 3700 256.00258 25.354176 0.0034851739 1 1 + 3750 356.60667 -5.4004451 0.0034851739 1 1 + 3800 361.31092 -1.481153 0.0034851739 1 1 + 3850 253.80196 -1.2120222 0.0034851739 1 1 + 3900 258.01895 19.280499 0.0034851739 1 1 + 3950 261.55352 -47.57161 0.0034851739 1 1 + 4000 254.54757 -8.6460339 0.0034851739 1 1 + 4050 301.56201 22.484551 0.0034851739 1 1 + 4100 304.73035 -31.321217 0.0034851739 1 1 + 4150 307.14343 0.5455717 0.0034851739 1 1 + 4200 291.05765 51.79974 0.0034851739 1 1 + 4250 333.73864 -24.668278 0.0034851739 1 1 + 4300 370.55562 -11.922425 0.0034851739 1 1 + 4350 408.03441 8.5963114 0.0034851739 1 1 + 4400 329.13138 -25.679871 0.0034851739 1 1 + 4450 366.98033 26.287047 0.0034851739 1 1 + 4500 311.80954 31.766893 0.0034851739 1 1 + 4550 292.28765 13.064974 0.0034851739 1 1 + 4600 320.72746 -49.078838 0.0034851739 1 1 + 4650 271.7173 -3.6846681 0.0034851739 1 1 + 4700 305.69502 37.947369 0.0034851739 1 1 + 4750 304.57521 52.411498 0.0034851739 1 1 + 4800 299.22173 12.555443 0.0034851739 1 1 + 4850 317.1756 -14.332118 0.0034851739 1 1 + 4900 330.62798 23.762097 0.0034851739 1 1 + 4950 342.34292 -21.428049 0.0034851739 1 1 + 5000 415.76656 10.136854 0.0034851739 1 1 + 5050 381.90086 18.17029 0.0034851739 1 1 + 5100 380.63709 28.042746 0.0034851739 1 1 + 5150 321.578 31.648896 0.0034851739 1 1 + 5200 301.22258 -29.246031 0.0034851739 1 1 + 5250 277.39891 -33.660526 0.0034851739 1 1 + 5300 259.34417 -47.78529 0.0034851739 1 1 + 5350 254.36079 10.616064 0.0034851739 1 1 + 5400 242.39213 29.468553 0.0034851739 1 1 + 5450 273.79403 -21.736668 0.0034851739 1 1 + 5500 367.30713 -6.0185517 0.0034851739 1 1 + 5550 309.52317 20.860119 0.0034851739 1 1 + 5600 316.82746 -10.339826 0.0034851739 1 1 + 5650 248.8707 33.659016 0.0034851739 1 1 + 5700 314.30152 19.05817 0.0034851739 1 1 + 5750 307.09966 14.458312 0.0034851739 1 1 + 5800 313.07936 15.825371 0.0034851739 1 1 + 5850 255.76382 23.890796 0.0034851739 1 1 + 5900 274.57947 -0.19520339 0.0034851739 1 1 + 5950 286.72486 -0.92397306 0.0034851739 1 1 + 6000 304.60873 -4.3983652 0.0034851739 1 1 + 6050 271.84784 -60.940602 0.0034851739 1 1 + 6100 283.48258 -8.2903551 0.0034851739 1 1 + 6150 336.07933 -8.2576526 0.0034851739 1 1 + 6200 363.09919 -17.309847 0.0034851739 1 1 + 6250 305.63822 14.475989 0.0034851739 1 1 + 6300 274.59195 49.13711 0.0034851739 1 1 + 6350 302.91015 -21.034604 0.0034851739 1 1 + 6400 293.87945 0.74647589 0.0034851739 1 1 + 6450 320.03843 47.624624 0.0034851739 1 1 + 6500 329.4551 -52.788127 0.0034851739 1 1 + 6550 320.74765 7.9598838 0.0034851739 1 1 + 6600 290.63144 -19.66089 0.0034851739 1 1 + 6650 266.9576 18.962642 0.0034851739 1 1 + 6700 274.61389 -9.823603 0.0034851739 1 1 + 6750 210.31417 -4.5767817 0.0034851739 1 1 + 6800 258.23732 44.233497 0.0034851739 1 1 + 6850 269.33119 -41.097429 0.0034851739 1 1 + 6900 318.88077 -21.601871 0.0034851739 1 1 + 6950 333.85796 26.067522 0.0034851739 1 1 + 7000 320.59631 -44.226656 0.0034851739 1 1 + 7050 348.15593 56.564077 0.0034851739 1 1 + 7100 291.30894 7.6597589 0.0034851739 1 1 + 7150 261.87574 -1.926724 0.0034851739 1 1 + 7200 318.17418 61.577301 0.0034851739 1 1 + 7250 269.73912 -41.921242 0.0034851739 1 1 + 7300 235.40776 -7.8606915 0.0034851739 1 1 + 7350 344.03017 73.910798 0.0034851739 1 1 + 7400 335.03212 13.288114 0.0034851739 1 1 + 7450 350.0822 -22.899498 0.0034851739 1 1 + 7500 360.69025 -78.556242 0.0034851739 1 1 + 7550 316.85895 -26.533434 0.0034851739 1 1 + 7600 271.65568 32.425371 0.0034851739 1 1 + 7650 264.7899 -40.230568 0.0034851739 1 1 + 7700 281.36612 8.9888402 0.0034851739 1 1 + 7750 276.96176 1.8256977 0.0034851739 1 1 + 7800 330.1516 -19.751957 0.0034851739 1 1 + 7850 325.80791 -12.52799 0.0034851739 1 1 + 7900 322.07086 35.21732 0.0034851739 1 1 + 7950 310.09493 -37.779071 0.0034851739 1 1 + 8000 309.87152 40.561377 0.0034851739 1 1 + 8050 252.91862 -27.545616 0.0034851739 1 1 + 8100 308.23471 -25.313089 0.0034851739 1 1 + 8150 278.69561 19.299388 0.0034851739 1 1 + 8200 270.81879 33.341696 0.0034851739 1 1 + 8250 312.58182 19.404863 0.0034851739 1 1 + 8300 302.20303 19.388391 0.0034851739 1 1 + 8350 299.55144 -12.952851 0.0034851739 1 1 + 8400 330.13129 -34.998178 0.0034851739 1 1 + 8450 281.66968 24.865214 0.0034851739 1 1 + 8500 262.4416 1.0196786 0.0034851739 1 1 + 8550 268.47784 44.761905 0.0034851739 1 1 + 8600 274.80898 8.6257741 0.0034851739 1 1 + 8650 264.82423 -3.9236534 0.0034851739 1 1 + 8700 268.88205 3.7102664 0.0034851739 1 1 + 8750 315.78315 -44.215318 0.0034851739 1 1 + 8800 280.19362 -4.2172962 0.0034851739 1 1 + 8850 331.88665 58.274571 0.0034851739 1 1 + 8900 314.70472 36.746006 0.0034851739 1 1 + 8950 395.82228 53.308443 0.0034851739 1 1 + 9000 351.95636 29.133084 0.0034851739 1 1 + 9050 369.74695 -37.487774 0.0034851739 1 1 + 9100 259.4453 -2.1826545 0.0034851739 1 1 + 9150 294.9952 -44.357151 0.0034851739 1 1 + 9200 273.94092 12.07438 0.0034851739 1 1 + 9250 257.18809 -29.792606 0.0034851739 1 1 + 9300 269.54343 -19.617554 0.0034851739 1 1 + 9350 301.09849 -26.979046 0.0034851739 1 1 + 9400 316.93675 -46.890327 0.0034851739 1 1 + 9450 304.52185 -8.8525101 0.0034851739 1 1 + 9500 371.73494 11.979311 0.0034851739 1 1 + 9550 291.23417 8.1900851 0.0034851739 1 1 + 9600 359.20912 38.693544 0.0034851739 1 1 + 9650 321.73443 33.448943 0.0034851739 1 1 + 9700 362.4237 36.54429 0.0034851739 1 1 + 9750 296.19875 -11.425255 0.0034851739 1 1 + 9800 329.9426 16.039783 0.0034851739 1 1 + 9850 296.79216 40.176303 0.0034851739 1 1 + 9900 345.63868 43.479483 0.0034851739 1 1 + 9950 282.27772 -49.08352 0.0034851739 1 1 + 10000 286.24393 -12.060687 0.0034851739 1 1 +Loop time of 1.29509 on 1 procs for 10000 steps with 44 atoms + +Performance: 667.133 ns/day, 0.036 hours/ns, 7721.451 timesteps/s, 339.744 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.065326 | 0.065326 | 0.065326 | 0.0 | 5.04 +Bond | 0.23111 | 0.23111 | 0.23111 | 0.0 | 17.84 +Kspace | 0.94073 | 0.94073 | 0.94073 | 0.0 | 72.64 +Neigh | 0.0032599 | 0.0032599 | 0.0032599 | 0.0 | 0.25 +Comm | 0.0013719 | 0.0013719 | 0.0013719 | 0.0 | 0.11 +Output | 0.00093869 | 0.00093869 | 0.00093869 | 0.0 | 0.07 +Modify | 0.049692 | 0.049692 | 0.049692 | 0.0 | 3.84 +Other | | 0.002667 | | | 0.21 + +Nlocal: 44 ave 44 max 44 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14 ave 14 max 14 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 869 ave 869 max 869 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 869 +Ave neighs/atom = 19.75 +Ave special neighs/atom = 6.4090909 +Neighbor list builds = 209 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/reaction/tiny_nylon_json/log.tiny_nylon.stabilized.12Jun2025.g++.4 b/examples/PACKAGES/reaction/tiny_nylon_json/log.tiny_nylon.stabilized.12Jun2025.g++.4 new file mode 100644 index 00000000000..158d027156e --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_json/log.tiny_nylon.stabilized.12Jun2025.g++.4 @@ -0,0 +1,444 @@ +LAMMPS (2 Apr 2025 - Development - patch_2Apr2025-583-g5868aa095d-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +special_bonds lj/coul 0 0 1 +pair_modify tail yes mix sixthpower + +read_data tiny_nylon.data extra/bond/per/atom 5 extra/angle/per/atom 15 extra/dihedral/per/atom 15 extra/improper/per/atom 25 extra/special/per/atom 25 +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 16 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 1 + special bond factors coul: 0 0 1 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 35 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.006 seconds + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.json +Read molecule template mol1: +(no title) + 1 molecules + 0 fragments + 18 atoms with max type 0 + 16 bonds with max type 8 + 25 angles with max type 25 + 23 dihedrals with max type 33 + 2 impropers with max type 3 +molecule mol2 rxn1_stp1_reacted.json +Read molecule template mol2: +(no title) + 1 molecules + 0 fragments + 18 atoms with max type 0 + 17 bonds with max type 11 + 31 angles with max type 24 + 39 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol3 rxn1_stp2_unreacted.json +Read molecule template mol3: +(no title) + 1 molecules + 0 fragments + 15 atoms with max type 0 + 14 bonds with max type 11 + 25 angles with max type 24 + 30 dihedrals with max type 30 + 0 impropers with max type 0 +molecule mol4 rxn1_stp2_reacted.json +Read molecule template mol4: +(no title) + 1 molecules + 0 fragments + 15 atoms with max type 0 + 13 bonds with max type 13 + 19 angles with max type 26 + 16 dihedrals with max type 29 + 2 impropers with max type 5 + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz +# dump_modify 1 types labels + +fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes +WARNING: Fix bond/react: Atom affected by reaction rxn1 is too close to template edge (src/REACTION/fix_bond_react.cpp:2708) +WARNING: Fix bond/react: Atom affected by reaction rxn2 is too close to template edge (src/REACTION/fix_bond_react.cpp:2708) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +fix 1 statted_grp_REACT nvt temp 300 300 100 + +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: +fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 + +thermo_style custom step temp press density f_myrxns[*] + +# restart 100 restart1 restart2 + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282--3297} +} + +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012, doi:10.1016/j.cpc.2024.109287 + +@Article{Gissinger17, + author = {J. R. Gissinger and B. D. Jensen and K. E. Wise}, + title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations}, + journal = {Polymer}, + year = 2017, + volume = 128, + pages = {211--217} +} + +@Article{Gissinger20, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics}, + journal = {Macromolecules}, + year = 2020, + volume = 53, + number = 22, + pages = {9953--9961} +} + +@Article{Gissinger24, + author = {J. R. Gissinger, B. D. Jensen, K. E. Wise}, + title = {Molecular Modeling of Reactive Systems with REACTER}, + journal = {Computer Physics Communications}, + year = 2024, + volume = 304, + number = 109287 +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.23408048 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.018627396 + estimated relative force accuracy = 5.6095851e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 3380 960 +Generated 55 of 55 mixed pair_coeff terms from sixthpower/sixthpower mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 33.49 | 33.72 | 34.28 Mbytes + Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 300 357.25588 0.0034851739 0 0 + 50 328.952 -39.291672 0.0034851739 1 0 + 100 311.59495 29.741131 0.0034851739 1 1 + 150 325.04965 -19.624049 0.0034851739 1 1 + 200 313.15254 15.730975 0.0034851739 1 1 + 250 307.88805 -22.944869 0.0034851739 1 1 + 300 287.9343 6.7916738 0.0034851739 1 1 + 350 314.40601 12.913246 0.0034851739 1 1 + 400 304.58587 6.9804459 0.0034851739 1 1 + 450 300.97668 14.68689 0.0034851739 1 1 + 500 345.19498 -29.961085 0.0034851739 1 1 + 550 229.37329 12.88087 0.0034851739 1 1 + 600 239.75504 -3.575567 0.0034851739 1 1 + 650 257.58951 -5.0844118 0.0034851739 1 1 + 700 249.84121 22.825491 0.0034851739 1 1 + 750 287.62022 28.059197 0.0034851739 1 1 + 800 352.31339 -50.233738 0.0034851739 1 1 + 850 316.12821 22.493396 0.0034851739 1 1 + 900 283.85252 26.129698 0.0034851739 1 1 + 950 290.30591 -25.743121 0.0034851739 1 1 + 1000 346.57856 -2.1188627 0.0034851739 1 1 + 1050 251.23391 20.636107 0.0034851739 1 1 + 1100 267.48303 -15.912571 0.0034851739 1 1 + 1150 282.66256 14.019753 0.0034851739 1 1 + 1200 227.56518 -27.076623 0.0034851739 1 1 + 1250 232.7204 -1.0387593 0.0034851739 1 1 + 1300 277.28783 32.449571 0.0034851739 1 1 + 1350 308.5732 -11.129035 0.0034851739 1 1 + 1400 264.96641 -20.93416 0.0034851739 1 1 + 1450 262.83931 30.82366 0.0034851739 1 1 + 1500 276.23182 -24.480049 0.0034851739 1 1 + 1550 319.00599 -9.8372065 0.0034851739 1 1 + 1600 316.48228 -15.940319 0.0034851739 1 1 + 1650 277.213 1.3856424 0.0034851739 1 1 + 1700 302.34736 -27.623644 0.0034851739 1 1 + 1750 312.06738 -52.786773 0.0034851739 1 1 + 1800 232.82457 -8.2208725 0.0034851739 1 1 + 1850 219.66312 0.0019675712 0.0034851739 1 1 + 1900 245.49515 -24.2089 0.0034851739 1 1 + 1950 262.40648 -1.8634053 0.0034851739 1 1 + 2000 307.5184 10.588572 0.0034851739 1 1 + 2050 316.54878 8.3925573 0.0034851739 1 1 + 2100 318.99324 29.042199 0.0034851739 1 1 + 2150 352.69886 18.443891 0.0034851739 1 1 + 2200 326.32556 -38.670827 0.0034851739 1 1 + 2250 333.73083 15.388091 0.0034851739 1 1 + 2300 258.51644 -42.524579 0.0034851739 1 1 + 2350 259.55019 -23.484534 0.0034851739 1 1 + 2400 289.75114 28.367991 0.0034851739 1 1 + 2450 312.34376 10.34566 0.0034851739 1 1 + 2500 298.65847 -14.077574 0.0034851739 1 1 + 2550 237.48617 -55.545492 0.0034851739 1 1 + 2600 266.79719 -17.165888 0.0034851739 1 1 + 2650 297.32793 -30.336065 0.0034851739 1 1 + 2700 258.77594 -1.3622773 0.0034851739 1 1 + 2750 240.05564 -0.44186476 0.0034851739 1 1 + 2800 189.88736 -13.20747 0.0034851739 1 1 + 2850 260.84014 -18.597268 0.0034851739 1 1 + 2900 299.99469 -7.3249657 0.0034851739 1 1 + 2950 377.90515 18.041562 0.0034851739 1 1 + 3000 263.92164 -54.260872 0.0034851739 1 1 + 3050 273.63965 26.974167 0.0034851739 1 1 + 3100 276.52188 -3.8587984 0.0034851739 1 1 + 3150 351.27821 84.898762 0.0034851739 1 1 + 3200 327.48898 -10.338223 0.0034851739 1 1 + 3250 356.1212 16.719521 0.0034851739 1 1 + 3300 263.02135 -18.034405 0.0034851739 1 1 + 3350 285.4132 -24.466598 0.0034851739 1 1 + 3400 233.65385 -39.293822 0.0034851739 1 1 + 3450 276.32817 44.300742 0.0034851739 1 1 + 3500 300.43096 28.490491 0.0034851739 1 1 + 3550 254.03694 -24.336803 0.0034851739 1 1 + 3600 304.68561 4.5774591 0.0034851739 1 1 + 3650 321.19694 -15.472971 0.0034851739 1 1 + 3700 256.01801 25.355422 0.0034851739 1 1 + 3750 356.6048 -5.4033701 0.0034851739 1 1 + 3800 361.31685 -1.4920086 0.0034851739 1 1 + 3850 253.81335 -1.20491 0.0034851739 1 1 + 3900 257.99176 19.272863 0.0034851739 1 1 + 3950 261.56599 -47.578625 0.0034851739 1 1 + 4000 254.55501 -8.6462427 0.0034851739 1 1 + 4050 301.57465 22.466646 0.0034851739 1 1 + 4100 304.71812 -31.337506 0.0034851739 1 1 + 4150 307.05688 0.54710967 0.0034851739 1 1 + 4200 291.11678 51.789059 0.0034851739 1 1 + 4250 333.71702 -24.64525 0.0034851739 1 1 + 4300 370.53725 -11.852814 0.0034851739 1 1 + 4350 407.98596 8.5128018 0.0034851739 1 1 + 4400 329.43106 -25.637208 0.0034851739 1 1 + 4450 366.91557 26.250029 0.0034851739 1 1 + 4500 311.63134 31.61568 0.0034851739 1 1 + 4550 292.18008 13.020734 0.0034851739 1 1 + 4600 320.76549 -49.324846 0.0034851739 1 1 + 4650 271.72115 -3.6666938 0.0034851739 1 1 + 4700 305.52974 38.114013 0.0034851739 1 1 + 4750 304.37057 52.050863 0.0034851739 1 1 + 4800 300.50548 13.158616 0.0034851739 1 1 + 4850 317.66606 -14.951608 0.0034851739 1 1 + 4900 331.39591 23.823575 0.0034851739 1 1 + 4950 340.899 -19.557136 0.0034851739 1 1 + 5000 414.45112 8.7124515 0.0034851739 1 1 + 5050 382.95479 18.555744 0.0034851739 1 1 + 5100 381.26344 22.674486 0.0034851739 1 1 + 5150 309.88477 36.184971 0.0034851739 1 1 + 5200 312.4976 -31.403643 0.0034851739 1 1 + 5250 285.1896 -36.180241 0.0034851739 1 1 + 5300 249.68604 -55.078779 0.0034851739 1 1 + 5350 251.76542 12.156887 0.0034851739 1 1 + 5400 278.40908 15.846527 0.0034851739 1 1 + 5450 281.22116 -12.005198 0.0034851739 1 1 + 5500 362.38064 -14.608206 0.0034851739 1 1 + 5550 287.39255 38.446058 0.0034851739 1 1 + 5600 264.87699 -20.21112 0.0034851739 1 1 + 5650 300.31424 -15.899086 0.0034851739 1 1 + 5700 318.6444 18.688317 0.0034851739 1 1 + 5750 321.74224 -7.5355749 0.0034851739 1 1 + 5800 314.65871 33.512178 0.0034851739 1 1 + 5850 307.11597 -16.492491 0.0034851739 1 1 + 5900 259.10441 -49.668159 0.0034851739 1 1 + 5950 292.09045 -22.04962 0.0034851739 1 1 + 6000 243.99229 -15.110485 0.0034851739 1 1 + 6050 276.66494 -21.052012 0.0034851739 1 1 + 6100 328.39444 64.522811 0.0034851739 1 1 + 6150 289.49991 -18.518616 0.0034851739 1 1 + 6200 358.50076 -9.3115021 0.0034851739 1 1 + 6250 303.15143 -42.618735 0.0034851739 1 1 + 6300 297.17364 18.116143 0.0034851739 1 1 + 6350 254.2382 2.4963759 0.0034851739 1 1 + 6400 227.56255 23.535315 0.0034851739 1 1 + 6450 280.70805 13.243012 0.0034851739 1 1 + 6500 251.14485 -18.466759 0.0034851739 1 1 + 6550 284.32321 9.0351234 0.0034851739 1 1 + 6600 284.03779 -10.683306 0.0034851739 1 1 + 6650 315.1569 -39.736019 0.0034851739 1 1 + 6700 302.50424 5.9013011 0.0034851739 1 1 + 6750 368.279 44.343503 0.0034851739 1 1 + 6800 279.67266 -35.967233 0.0034851739 1 1 + 6850 298.98045 3.0539699 0.0034851739 1 1 + 6900 236.94852 0.55971293 0.0034851739 1 1 + 6950 303.38382 -9.1880246 0.0034851739 1 1 + 7000 264.56096 3.904024 0.0034851739 1 1 + 7050 272.26968 -44.608801 0.0034851739 1 1 + 7100 235.38132 13.141913 0.0034851739 1 1 + 7150 272.0985 26.601686 0.0034851739 1 1 + 7200 314.41177 -7.6236617 0.0034851739 1 1 + 7250 313.29915 -45.214663 0.0034851739 1 1 + 7300 309.20548 -11.691744 0.0034851739 1 1 + 7350 342.22769 18.805899 0.0034851739 1 1 + 7400 301.02701 32.830071 0.0034851739 1 1 + 7450 318.19524 48.620851 0.0034851739 1 1 + 7500 290.00663 -9.1444424 0.0034851739 1 1 + 7550 238.07666 32.654941 0.0034851739 1 1 + 7600 275.95317 -23.982336 0.0034851739 1 1 + 7650 274.54472 -29.183684 0.0034851739 1 1 + 7700 307.25317 11.981268 0.0034851739 1 1 + 7750 299.40271 -19.390542 0.0034851739 1 1 + 7800 314.18813 -6.0794802 0.0034851739 1 1 + 7850 271.14043 40.491364 0.0034851739 1 1 + 7900 266.43792 37.250574 0.0034851739 1 1 + 7950 330.21996 31.783381 0.0034851739 1 1 + 8000 313.80294 44.878972 0.0034851739 1 1 + 8050 331.1094 1.9597746 0.0034851739 1 1 + 8100 267.80448 26.159121 0.0034851739 1 1 + 8150 267.17305 16.135234 0.0034851739 1 1 + 8200 290.248 -13.058622 0.0034851739 1 1 + 8250 231.77635 -42.850795 0.0034851739 1 1 + 8300 233.58288 29.137765 0.0034851739 1 1 + 8350 270.2913 -11.177011 0.0034851739 1 1 + 8400 254.69873 3.1775639 0.0034851739 1 1 + 8450 334.88277 -27.336924 0.0034851739 1 1 + 8500 354.95137 -9.751911 0.0034851739 1 1 + 8550 327.78998 8.2348621 0.0034851739 1 1 + 8600 306.15772 1.3756734 0.0034851739 1 1 + 8650 325.68699 6.5939205 0.0034851739 1 1 + 8700 302.84804 13.912169 0.0034851739 1 1 + 8750 299.34988 10.311212 0.0034851739 1 1 + 8800 258.77684 -8.0783535 0.0034851739 1 1 + 8850 299.8835 -9.61362 0.0034851739 1 1 + 8900 350.28205 -34.897861 0.0034851739 1 1 + 8950 316.90133 -52.845562 0.0034851739 1 1 + 9000 337.50548 18.172556 0.0034851739 1 1 + 9050 306.67254 37.062973 0.0034851739 1 1 + 9100 310.74844 58.178538 0.0034851739 1 1 + 9150 301.53463 5.9650738 0.0034851739 1 1 + 9200 284.61384 10.677528 0.0034851739 1 1 + 9250 247.86475 -15.325203 0.0034851739 1 1 + 9300 309.74481 -60.070902 0.0034851739 1 1 + 9350 290.17111 5.6049467 0.0034851739 1 1 + 9400 268.79925 -9.2423032 0.0034851739 1 1 + 9450 315.80445 18.124612 0.0034851739 1 1 + 9500 351.58161 -14.465115 0.0034851739 1 1 + 9550 344.93028 43.161438 0.0034851739 1 1 + 9600 265.92273 0.3396608 0.0034851739 1 1 + 9650 261.1649 -20.46043 0.0034851739 1 1 + 9700 262.05627 27.187613 0.0034851739 1 1 + 9750 249.12463 15.911339 0.0034851739 1 1 + 9800 262.40626 -16.159153 0.0034851739 1 1 + 9850 267.48677 0.32143902 0.0034851739 1 1 + 9900 316.15674 40.664589 0.0034851739 1 1 + 9950 323.94181 20.356291 0.0034851739 1 1 + 10000 307.90841 4.8392456 0.0034851739 1 1 +Loop time of 0.937214 on 4 procs for 10000 steps with 44 atoms + +Performance: 921.881 ns/day, 0.026 hours/ns, 10669.916 timesteps/s, 469.476 katom-step/s +96.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00042896 | 0.01827 | 0.04944 | 14.9 | 1.95 +Bond | 0.00067626 | 0.061292 | 0.18867 | 31.0 | 6.54 +Kspace | 0.50738 | 0.64527 | 0.7136 | 10.4 | 68.85 +Neigh | 0.0031476 | 0.0031815 | 0.0032165 | 0.0 | 0.34 +Comm | 0.01335 | 0.020817 | 0.035424 | 6.1 | 2.22 +Output | 0.0010449 | 0.0012202 | 0.0016969 | 0.8 | 0.13 +Modify | 0.16314 | 0.18266 | 0.20201 | 4.3 | 19.49 +Other | | 0.004499 | | | 0.48 + +Nlocal: 11 ave 40 max 0 min +Histogram: 2 1 0 0 0 0 0 0 0 1 +Nghost: 22 ave 40 max 4 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 216.5 ave 845 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 866 +Ave neighs/atom = 19.681818 +Ave special neighs/atom = 6.4090909 +Neighbor list builds = 212 +Dangerous builds = 0 + +# write_restart restart_longrun +# write_data restart_longrun.data +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_nylon_json/rxn1_stp1_map b/examples/PACKAGES/reaction/tiny_nylon_json/rxn1_stp1_map new file mode 100644 index 00000000000..0de209fdfdc --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_json/rxn1_stp1_map @@ -0,0 +1,35 @@ +this is a nominal superimpose file + +2 edgeIDs +18 equivalences + +InitiatorIDs + +10 +1 + +EdgeIDs + +16 +8 + +Equivalences + +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 7 +8 8 +9 9 +10 10 +11 11 +12 12 +13 13 +14 14 +15 15 +16 16 +17 17 +18 18 diff --git a/examples/PACKAGES/reaction/tiny_nylon_json/rxn1_stp1_reacted.json b/examples/PACKAGES/reaction/tiny_nylon_json/rxn1_stp1_reacted.json new file mode 100644 index 00000000000..f8b1ed0ef18 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_json/rxn1_stp1_reacted.json @@ -0,0 +1,177 @@ +{ + "application": "LAMMPS", + "format": "molecule", + "revision": 1, + "schema": "https://download.lammps.org/json/molecule-schema.json", + "coords": { + "format": ["atom-id", "x", "y", "z"], + "data": [ + [1, -5.522237178, -0.752722499, 1.631158408], + [2, -5.170398325, -0.545733378, 0.178129978], + [3, -6.469694974, -0.553071841, -0.648889109], + [4, -6.052075697, -1.721152483, 1.744647858], + [5, -6.183058842, 0.071386755, 1.971497329], + [6, -4.489339595, -1.389196844, -0.173156276], + [7, -4.637590712, 0.453703382, 0.051251954], + [8, -5.618657658, 0.13891881, 4.386106928], + [9, -4.669491736, -0.989818781, 3.943591338], + [10, -4.270193542, -0.766405234, 2.474102239], + [11, -3.348470373, 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"format": ["atom-id", "molecule-id"], + "data": [ + [1, 1], + [2, 1], + [3, 1], + [4, 1], + [5, 1], + [6, 1], + [7, 1], + [8, 1], + [9, 1], + [10, 1], + [11, 1], + [12, 1], + [13, 1], + [14, 1], + [15, 1] + ] + }, + "bonds": { + "format": ["bond-type", "atom1", "atom2"], + "data": [ + ["n-c2", 1, 2], + ["n-hn", 1, 4], + ["n-hn", 1, 5], + ["n-c_1", 1, 10], + ["c2-c2", 2, 3], + ["c2-hc", 2, 6], + ["c2-hc", 2, 7], + ["c2-c2", 8, 9], + ["c2-c_1", 9, 10], + ["c2-hc", 9, 13], + ["c2-hc", 9, 14], + ["c_1-o_1", 10, 11], + ["c_1-o", 10, 12], + ["o-ho", 12, 15] + ] + }, + "angles": { + "format": ["angle-type", "atom1", "atom2", "atom3"], + "data": [ + ["c2-n-hn", 2, 1, 4], + ["c2-n-hn", 2, 1, 5], + ["c2-n-c_1", 2, 1, 10], + ["hn-n-hn", 4, 1, 5], + ["hn-n-c_1", 4, 1, 10], + ["hn-n-c_1", 5, 1, 10], + ["n-c2-c2", 1, 2, 3], + ["n-c2-hc", 1, 2, 6], + ["n-c2-hc", 1, 2, 7], + ["c2-c2-hc", 3, 2, 6], + ["c2-c2-hc", 3, 2, 7], + ["hc-c2-hc", 6, 2, 7], + ["c2-c2-c_1", 8, 9, 10], + ["c2-c2-hc", 8, 9, 13], + ["c2-c2-hc", 8, 9, 14], + ["hc-c2-c_1", 13, 9, 10], + ["hc-c2-c_1", 14, 9, 10], + ["hc-c2-hc", 13, 9, 14], + ["c2-c_1-o_1", 9, 10, 11], + ["c2-c_1-o", 9, 10, 12], + ["n-c_1-c2", 1, 10, 9], + ["o_1-c_1-o", 11, 10, 12], + ["n-c_1-o_1", 1, 10, 11], + ["n-c_1-o", 1, 10, 12], + ["c_1-o-ho", 10, 12, 15] + ] + }, + "dihedrals": { + "format": ["dihedral-type", "atom1", "atom2", "atom3", "atom4"], + "data": [ + ["hn-n-c2-c2", 4, 1, 2, 3], + ["hn-n-c2-hc", 4, 1, 2, 6], + ["hn-n-c2-hc", 4, 1, 2, 7], + ["hn-n-c2-c2", 5, 1, 2, 3], + ["hn-n-c2-hc", 5, 1, 2, 6], + ["hn-n-c2-hc", 5, 1, 2, 7], + ["c_1-n-c2-c2", 10, 1, 2, 3], + ["c_1-n-c2-hc", 10, 1, 2, 6], + ["c_1-n-c2-hc", 10, 1, 2, 7], + ["c2-n-c_1-c2", 2, 1, 10, 9], + ["c2-n-c_1-o_1", 2, 1, 10, 11], + ["c2-n-c_1-o", 2, 1, 10, 12], + ["hn-n-c_1-c2", 4, 1, 10, 9], + ["hn-n-c_1-o_1", 4, 1, 10, 11], + ["hn-n-c_1-o", 4, 1, 10, 12], + ["hn-n-c_1-c2", 5, 1, 10, 9], + ["hn-n-c_1-o_1", 5, 1, 10, 11], + ["hn-n-c_1-o", 5, 1, 10, 12], + ["c2-c2-c_1-o_1", 8, 9, 10, 11], + ["c2-c2-c_1-o", 8, 9, 10, 12], + ["c2-c2-c_1-n", 8, 9, 10, 1], + ["hc-c2-c_1-o_1", 13, 9, 10, 11], + ["hc-c2-c_1-o", 13, 9, 10, 12], + ["hc-c2-c_1-n", 13, 9, 10, 1], + ["hc-c2-c_1-o_1", 14, 9, 10, 11], + ["hc-c2-c_1-o", 14, 9, 10, 12], + ["hc-c2-c_1-n", 14, 9, 10, 1], + ["c2-c_1-o-ho", 9, 10, 12, 15], + ["o_1-c_1-o-ho", 11, 10, 12, 15], + ["n-c_1-o-ho", 1, 10, 12, 15] + ] + }, + "charges": { + "format": ["atom-id", "charge"], + "data": [ + [1, -0.3], + [2, 0.0], + [3, 0.0], + [4, 0.0], + [5, 0.0], + [6, 0.0], + [7, 0.0], + [8, 0.0], + [9, 0.0], + [10, 0.3], + [11, 0.0], + [12, 0.0], + [13, 0.0], + [14, 0.0], + [15, 0.0] + ] + } +} diff --git a/examples/PACKAGES/reaction/tiny_nylon_json/tiny_nylon.data b/examples/PACKAGES/reaction/tiny_nylon_json/tiny_nylon.data new file mode 100644 index 00000000000..73c776c4302 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_nylon_json/tiny_nylon.data @@ -0,0 +1,820 @@ +LAMMPS data file via write_data, version 27 Jun 2024, timestep = 0, units = real + +44 atoms +11 atom types +42 bonds +13 bond types +74 angles +26 angle types +100 dihedrals +33 dihedral types +16 impropers +5 improper types + +-25 25 xlo xhi +-25 25 ylo yhi +-25 25 zlo zhi + +Atom Type Labels + +1 c2 +2 c_1 +3 o +4 hc +5 ho +6 o_1 +7 na +8 hn +9 n +10 hw +11 o* + +Bond Type Labels + +1 c2-hc +2 c2-c2 +3 c_1-o +4 c2-c_1 +5 c_1-o_1 +6 o-ho +7 na-c2 +8 na-hn +9 n-c2 +10 n-hn +11 n-c_1 +12 c2-na +13 hw-o* + +Angle Type Labels + +1 hc-c2-hc +2 c2-c2-hc +3 c2-c2-c2 +4 c2-c_1-o_1 +5 o-c_1-o_1 +6 c2-c_1-o +7 c_1-o-ho +8 c2-c2-c_1 +9 c_1-c2-hc +10 c2-c2-na +11 na-c2-hc +12 c2-na-hn +13 hn-na-hn +14 c2-n-hn +15 c2-n-c_1 +16 hn-n-hn +17 hn-n-c_1 +18 n-c2-c2 +19 n-c2-hc +20 hc-c2-c_1 +21 n-c_1-c2 +22 o_1-c_1-o +23 n-c_1-o_1 +24 n-c_1-o +25 na-c2-c2 +26 hw-o*-hw + +Dihedral Type Labels + +1 c_1-c2-c2-hc +2 hc-c2-c2-hc +3 c2-c2-c2-c_1 +4 c2-c2-c2-hc +5 c2-c2-c2-c2 +6 c2-c_1-o-ho +7 o_1-c_1-o-ho +8 c2-c2-c_1-o +9 hc-c2-c_1-o +10 c2-c2-c_1-o_1 +11 hc-c2-c_1-o_1 +12 na-c2-c2-hc +13 c2-c2-c2-na +14 c2-c2-na-hn +15 hn-na-c2-hc +16 hn-n-c2-c2 +17 hn-n-c2-hc +18 c_1-n-c2-c2 +19 c_1-n-c2-hc +20 c2-n-c_1-c2 +21 c2-n-c_1-o_1 +22 c2-n-c_1-o +23 hn-n-c_1-c2 +24 hn-n-c_1-o_1 +25 hn-n-c_1-o +26 n-c2-c2-c2 +27 n-c2-c2-hc +28 c2-c2-c_1-n +29 hc-c2-c_1-n +30 n-c_1-o-ho +31 hn-na-c2-c2 +32 hc-c2-na-hn +33 na-c2-c2-c2 + +Improper Type Labels + +1 c2-c_1-o-o_1 +2 c2-na-hn-hn +3 c2-c_1-o_1-o +4 c2-n-hn-c_1 +5 n-c_1-c2-o_1 + +Masses + +1 12.0112 +2 12.0112 +3 15.9994 +4 1.00797 +5 1.00797 +6 15.9994 +7 14.0067 +8 1.00797 +9 14.0067 +10 1.00797 +11 15.9994 + +Pair Coeffs # lj/class2/coul/long + +1 0.054 4.01 +2 0.12 3.81 +3 0.24 3.535 +4 0.02 2.7 +5 0.013 1.098 +6 0.267 3.3 +7 0.065 4.07 +8 0.013 1.098 +9 0.106 4.07 +10 0.013 1.098 +11 0.26 3.61 + +Bond Coeffs # class2 + +1 1.101 345 -691.89 844.6 +2 1.53 299.67 -501.77 679.81 +3 1.3649 368.731 -832.478 1274.02 +4 1.5202 253.707 -423.037 396.9 +5 1.202 851.14 -1918.49 2160.77 +6 0.965 532.506 -1282.9 2004.77 +7 1.457 365.805 -699.637 998.484 +8 1.006 466.74 -1073.6 1251.11 +9 1.452 327.166 -547.899 526.5 +10 1.01 462.75 -1053.63 1545.76 +11 1.416 359.159 -558.473 1146.38 +12 1.457 365.805 -699.637 998.484 +13 0.97 563.28 -1428.22 1902.12 + +Angle Coeffs # class2 + +1 107.66 39.641 -12.921 -2.4318 +2 110.77 41.453 -10.604 5.129 +3 112.67 39.516 -7.443 -9.5583 +4 123.145 55.5431 -17.2123 0.1348 +5 118.986 98.6813 -22.2485 10.3673 +6 123.145 55.5431 -17.2123 0.1348 +7 111.254 53.5303 -11.8454 -11.5405 +8 108.53 51.9747 -9.4851 -10.9985 +9 107.734 40.6099 -28.8121 0 +10 111.91 60.7147 -13.3366 -13.0785 +11 110.62 51.3137 -6.7198 -2.6003 +12 110.954 50.8652 -4.4522 -10.0298 +13 107.067 45.252 -7.5558 -9.512 +14 113.868 45.9271 -20.0824 0 +15 111.037 31.8958 -6.6942 -6.837 +16 116.94 37.5749 -8.6676 0 +17 117.961 37.4964 -8.1837 0 +18 114.302 42.6589 -10.5464 -9.3243 +19 108.937 57.401 2.9374 0 +20 107.734 40.6099 -28.8121 0 +21 116.926 39.4193 -10.9945 -8.7733 +22 118.986 98.6813 -22.2485 10.3673 +23 125.542 92.572 -34.48 -11.1871 +24 125.542 92.572 -34.48 -11.1871 +25 111.91 60.7147 -13.3366 -13.0785 +26 103.7 49.84 -11.6 -8 + +BondBond Coeffs + +1 5.3316 1.101 1.101 +2 3.3872 1.53 1.101 +3 0 1.53 1.53 +4 0 1.5202 1.3649 +5 0 1.3649 1.202 +6 46.0685 1.5202 1.202 +7 0 1.3649 0.965 +8 5.4199 1.53 1.5202 +9 0.7115 1.5202 1.101 +10 4.6217 1.53 1.457 +11 12.426 1.457 1.101 +12 -6.4168 1.457 1.006 +13 -1.8749 1.006 1.006 +14 -3.471 1.452 1.01 +15 12.1186 1.452 1.416 +16 -0.5655 1.01 1.01 +17 -4.3126 1.01 1.416 +18 3.5446 1.452 1.53 +19 15.2994 1.452 1.101 +20 0.7115 1.101 1.5202 +21 0 1.416 1.5202 +22 0 1.202 1.3649 +23 138.495 1.416 1.202 +24 0 1.416 1.3649 +25 4.6217 1.457 1.53 +26 -9.5 0.97 0.97 + +BondAngle Coeffs + +1 18.103 18.103 1.101 1.101 +2 20.754 11.421 1.53 1.101 +3 8.016 8.016 1.53 1.53 +4 0 0 1.5202 1.3649 +5 0 0 1.3649 1.202 +6 34.9982 37.1298 1.5202 1.202 +7 0 0 1.3649 0.965 +8 18.1678 15.8758 1.53 1.5202 +9 12.4632 9.1765 1.5202 1.101 +10 6.0876 16.5702 1.53 1.457 +11 42.4332 13.4582 1.457 1.101 +12 31.8096 20.5799 1.457 1.006 +13 28.0322 28.0322 1.006 1.006 +14 11.8828 5.9339 1.452 1.01 +15 3.7812 14.8633 1.452 1.416 +16 19.8125 19.8125 1.01 1.01 +17 10.8422 29.5743 1.01 1.416 +18 4.6031 -5.479 1.452 1.53 +19 34.8907 10.6917 1.452 1.101 +20 9.1765 12.4632 1.101 1.5202 +21 0 0 1.416 1.5202 +22 0 0 1.202 1.3649 +23 62.7124 52.4045 1.416 1.202 +24 0 0 1.416 1.3649 +25 16.5702 6.0876 1.457 1.53 +26 22.35 22.35 0.97 0.97 + +Dihedral Coeffs # class2 + +1 -0.0228 0 0.028 0 -0.1863 0 +2 -0.1432 0 0.0617 0 -0.1083 0 +3 0.0972 0 0.0722 0 -0.2581 0 +4 0 0 0.0316 0 -0.1681 0 +5 0 0 0.0514 0 -0.143 0 +6 0 0 0 0 0 0 +7 -2.7332 0 2.9646 0 -0.0155 0 +8 0 0 0 0 0 0 +9 0 0 0 0 0 0 +10 0.0442 0 0.0292 0 0.0562 0 +11 -0.1804 0 0.0012 0 0.0371 0 +12 -0.2428 0 0.4065 0 -0.3079 0 +13 0.1764 0 0.1766 0 -0.5206 0 +14 -1.1506 0 -0.6344 0 -0.1845 0 +15 -0.5187 0 -0.4837 0 -0.1692 0 +16 -0.0483 0 -0.0077 0 -0.0014 0 +17 -0.0148 0 -0.0791 0 -0.0148 0 +18 0.0143 0 -0.0132 0 0.0091 0 +19 0.0219 0 -0.026 0 0.0714 0 +20 -0.7532 0 2.7392 0 0.0907 0 +21 0.8297 0 3.7234 0 -0.0495 0 +22 0 0 0 0 0 0 +23 0 0 0 0 0 0 +24 -1.6938 0 2.7386 0 -0.336 0 +25 0 0 0 0 0 0 +26 0.0972 0 0.0722 0 -0.2581 0 +27 -0.0228 0 0.028 0 -0.1863 0 +28 0.1693 0 -0.009 0 -0.0687 0 +29 0.1693 0 -0.009 0 -0.0687 0 +30 0 0 0 0 0 0 +31 -1.1506 0 -0.6344 0 -0.1845 0 +32 -0.5187 0 -0.4837 0 -0.1692 0 +33 0.1764 0 0.1766 0 -0.5206 0 + +AngleAngleTorsion Coeffs + +1 -5.3624 108.53 110.77 +2 -12.564 110.77 110.77 +3 -0.3801 112.67 108.53 +4 -16.164 112.67 110.77 +5 -22.045 112.67 112.67 +6 0 0 111.254 +7 0 118.985 111.254 +8 0 108.53 0 +9 0 107.734 0 +10 -8.019 108.53 123.145 +11 -15.3496 107.734 123.145 +12 -15.7572 111.91 110.77 +13 -27.3953 112.67 111.91 +14 -7.5499 111.91 110.954 +15 -10.4258 110.62 110.954 +16 -4.6337 113.868 114.302 +17 -6.659 113.868 108.937 +18 -7.4314 111.037 114.302 +19 -8.1335 111.037 108.937 +20 -6.5335 111.037 116.926 +21 -15.5547 111.037 125.542 +22 0 111.037 0 +23 -1.3234 117.961 116.926 +24 -7.3186 117.961 125.542 +25 0 117.961 0 +26 -1.0631 114.302 112.67 +27 -12.7974 114.302 110.77 +28 -5.4514 108.53 116.926 +29 -12.2417 107.734 116.926 +30 0 0 111.254 +31 -7.5499 110.954 111.91 +32 -10.4258 110.954 110.62 +33 -27.3953 111.91 112.67 + +EndBondTorsion Coeffs + +1 -0.0204 0.3628 -0.4426 -0.0097 -0.0315 -0.0755 1.5202 1.101 +2 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 +3 0.0062 -0.0002 0.0036 0.0055 0.006 -0.0009 1.53 1.5202 +4 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 +5 -0.0732 0 0 -0.0732 0 0 1.53 1.53 +6 0 0 0 0 0 0 1.5202 0.965 +7 0 0 0 0 0 0 1.202 0.965 +8 0 0 0 0 0 0 1.53 1.3649 +9 0 0 0 0 0 0 1.101 1.3649 +10 0.2654 0.0503 0.1046 -0.281 0.0816 -0.1522 1.53 1.202 +11 1.2143 0.2831 0.3916 -0.2298 0.0354 0.3853 1.101 1.202 +12 0.1022 0.209 0.6433 0.196 0.7056 0.112 1.457 1.101 +13 0.1032 0.5896 -0.4836 0.0579 -0.0043 -0.1906 1.53 1.457 +14 -0.9466 0.9356 -0.5542 0.057 0.0625 0.4112 1.53 1.006 +15 -1.1685 0.9266 -0.0993 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hc-c2-c_1-o 19 9 10 13 +42 c2-c_1-o-ho 9 10 13 20 +43 o_1-c_1-o-ho 12 10 13 20 +44 hc-c2-c2-hc 27 21 22 29 +45 hc-c2-c2-hc 27 21 22 30 +46 hc-c2-c2-hc 28 21 22 29 +47 hc-c2-c2-hc 28 21 22 30 +48 c2-c2-c2-na 39 21 22 23 +49 c2-c2-c2-hc 39 21 22 29 +50 c2-c2-c2-hc 39 21 22 30 +51 c2-c2-c2-hc 22 21 39 40 +52 c2-c2-c2-hc 22 21 39 41 +53 c2-c2-c2-c2 22 21 39 42 +54 hc-c2-c2-hc 27 21 39 40 +55 hc-c2-c2-hc 27 21 39 41 +56 hc-c2-c2-hc 28 21 39 40 +57 hc-c2-c2-hc 28 21 39 41 +58 na-c2-c2-hc 23 22 21 27 +59 na-c2-c2-hc 23 22 21 28 +60 c2-c2-na-hn 21 22 23 31 +61 c2-c2-na-hn 21 22 23 32 +62 hn-na-c2-hc 29 22 23 31 +63 hn-na-c2-hc 29 22 23 32 +64 hn-na-c2-hc 30 22 23 31 +65 hn-na-c2-hc 30 22 23 32 +66 c2-c2-na-hn 26 25 24 33 +67 hn-na-c2-hc 35 25 24 33 +68 hn-na-c2-hc 36 25 24 33 +69 c2-c2-na-hn 26 25 24 34 +70 hn-na-c2-hc 35 25 24 34 +71 hn-na-c2-hc 36 25 24 34 +72 na-c2-c2-hc 24 25 26 37 +73 na-c2-c2-hc 24 25 26 38 +74 hc-c2-c2-hc 35 25 26 37 +75 hc-c2-c2-hc 35 25 26 38 +76 hc-c2-c2-hc 36 25 26 37 +77 hc-c2-c2-hc 36 25 26 38 +78 c2-c2-c2-na 42 26 25 24 +79 c2-c2-c2-hc 42 26 25 35 +80 c2-c2-c2-hc 42 26 25 36 +81 c2-c2-c2-c2 25 26 42 39 +82 c2-c2-c2-hc 25 26 42 43 +83 c2-c2-c2-hc 25 26 42 44 +84 hc-c2-c2-hc 37 26 42 43 +85 hc-c2-c2-hc 37 26 42 44 +86 hc-c2-c2-hc 38 26 42 43 +87 hc-c2-c2-hc 38 26 42 44 +88 c2-c2-c2-hc 42 39 21 27 +89 c2-c2-c2-hc 42 39 21 28 +90 c2-c2-c2-c2 21 39 42 26 +91 c2-c2-c2-hc 21 39 42 43 +92 c2-c2-c2-hc 21 39 42 44 +93 hc-c2-c2-hc 40 39 42 43 +94 hc-c2-c2-hc 40 39 42 44 +95 hc-c2-c2-hc 41 39 42 43 +96 hc-c2-c2-hc 41 39 42 44 +97 c2-c2-c2-hc 39 42 26 37 +98 c2-c2-c2-hc 39 42 26 38 +99 c2-c2-c2-hc 26 42 39 40 +100 c2-c2-c2-hc 26 42 39 41 + +Impropers + +1 c2-na-hn-hn 7 1 4 5 +2 c2-na-hn-hn 8 1 4 5 +3 c2-c_1-o_1-o 7 1 8 5 +4 c2-c_1-o_1-o 7 1 8 4 +5 c2-c_1-o-o_1 7 2 3 11 +6 c2-n-hn-c_1 1 7 2 14 +7 c2-n-hn-c_1 1 7 2 15 +8 c2-na-hn-hn 1 7 14 15 +9 c2-c_1-o_1-o 1 8 9 16 +10 c2-c_1-o_1-o 1 8 9 17 +11 c2-na-hn-hn 1 8 16 17 +12 c2-na-hn-hn 9 8 16 17 +13 c2-n-hn-c_1 8 9 10 18 +14 c2-n-hn-c_1 8 9 10 19 +15 c2-na-hn-hn 8 9 18 19 +16 c2-c_1-o-o_1 9 10 13 12 diff --git a/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized b/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized index 34346d9ef70..f181b24ee5a 100644 --- a/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized +++ b/examples/PACKAGES/reaction/tiny_polystyrene/in.tiny_polystyrene.stabilized @@ -56,5 +56,5 @@ thermo_style custom step temp press density f_rxn1[*] run 10000 -# write_restart restart_longrun nofix -# write_data restart_longrun.data +# write_restart restart_longrun +# write_data restart_longrun.data nofix diff --git a/examples/PACKAGES/stressprofile/in.flat b/examples/PACKAGES/stressprofile/in.flat index 8b484a423fd..a0aea07d83d 100644 --- a/examples/PACKAGES/stressprofile/in.flat +++ b/examples/PACKAGES/stressprofile/in.flat @@ -32,7 +32,7 @@ fix 1 all nvt temp 0.7 0.7 0.2 #dump_modify 3 pad 3 fix 2 all recenter NULL NULL 15 units lattice -compute p1 all stress/cartesian z 0.5 +compute p1 all stress/cartesian z 0.5 NULL 0 fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector thermo 50 diff --git a/examples/PACKAGES/ti/in.ti_spring b/examples/PACKAGES/ti/in.ti_spring index 383d4b688c3..05f4902aad3 100644 --- a/examples/PACKAGES/ti/in.ti_spring +++ b/examples/PACKAGES/ti/in.ti_spring @@ -13,7 +13,7 @@ create_atoms 1 box pair_style eam/alloy - pair_coeff * * ../../../../potentials/Cu_mishin1.eam.alloy Cu + pair_coeff * * Cu_mishin1.eam.alloy Cu #------------------------------------------------------------------------------# diff --git a/examples/SPIN/read_restart/Norm_randXY_8x8x32.data b/examples/SPIN/read_restart/Norm_randXY_8x8x32.data index d239bb6ca07..cc3dc7998cc 100644 --- a/examples/SPIN/read_restart/Norm_randXY_8x8x32.data +++ b/examples/SPIN/read_restart/Norm_randXY_8x8x32.data @@ -1,8207 +1,2066 @@ -LAMMPS data file via write_data, version 4 May 2017, timestep = 0 +LAMMPS data file via write_data, version 4 Feb 2025, timestep = 0, units = metal -8192 atoms +1024 atoms 1 atom types -0.0000000000000000e+00 2.8320000000000000e+01 xlo xhi -0.0000000000000000e+00 2.8320000000000000e+01 ylo yhi -0.0000000000000000e+00 1.1328000000000000e+02 zlo zhi +0 15 xlo xhi +0 28.32 ylo yhi +0 13.68 zlo zhi Masses -1 58.93 +1 58.9332 Atoms # spin -1 1 1.72 0.0 0.0 0.0 0.52887 -0.848703 1.0 -2 1 1.72 1.77 1.77 0.0 -0.745115 -0.666936 1.0 -3 1 1.72 1.77 0.0 1.77 -0.989437 -0.144964 1.0 -4 1 1.72 0.0 1.77 1.77 0.999926 -0.0121449 1.0 -5 1 1.72 3.54 0.0 0.0 0.377063 -0.926188 1.0 -6 1 1.72 5.31 1.77 0.0 0.412944 0.910756 1.0 -7 1 1.72 5.31 0.0 1.77 -0.999979 0.00650985 1.0 -8 1 1.72 3.54 1.77 1.77 0.535453 -0.844565 1.0 -9 1 1.72 7.0799999 0.0 0.0 -0.986135 0.165942 1.0 -10 1 1.72 8.8500004 1.77 0.0 -0.37352 -0.927622 1.0 -11 1 1.72 8.8500004 0.0 1.77 -0.926878 0.375363 1.0 -12 1 1.72 7.0799999 1.77 1.77 -0.690063 -0.72375 1.0 -13 1 1.72 10.6199999 0.0 0.0 -0.7204 -0.693559 1.0 -14 1 1.72 12.3900004 1.77 0.0 -0.832046 -0.554707 1.0 -15 1 1.72 12.3900004 0.0 1.77 0.23719 0.971463 1.0 -16 1 1.72 10.6199999 1.77 1.77 0.456617 -0.889663 1.0 -17 1 1.72 14.1599999 0.0 0.0 -0.661715 0.749755 1.0 -18 1 1.72 15.9300004 1.77 0.0 -0.847309 -0.531099 1.0 -19 1 1.72 15.9300004 0.0 1.77 -0.956536 0.291614 1.0 -20 1 1.72 14.1599999 1.77 1.77 -0.770778 -0.637104 1.0 -21 1 1.72 17.7000008 0.0 0.0 -0.896558 -0.442927 1.0 -22 1 1.72 19.4699993 1.77 0.0 0.557673 0.830061 1.0 -23 1 1.72 19.4699993 0.0 1.77 0.983224 0.182403 1.0 -24 1 1.72 17.7000008 1.77 1.77 -0.939201 0.343368 1.0 -25 1 1.72 21.2399998 0.0 0.0 0.894393 0.447281 1.0 -26 1 1.72 23.0100002 1.77 0.0 0.484661 0.874702 1.0 -27 1 1.72 23.0100002 0.0 1.77 0.525609 -0.850726 1.0 -28 1 1.72 21.2399998 1.77 1.77 0.551899 0.833911 1.0 -29 1 1.72 24.7800007 0.0 0.0 -0.307979 0.951393 1.0 -30 1 1.72 26.5499993 1.77 0.0 -0.993353 -0.115107 1.0 -31 1 1.72 26.5499993 0.0 1.77 0.786777 -0.617237 1.0 -32 1 1.72 24.7800007 1.77 1.77 -0.646691 0.762752 1.0 -33 1 1.72 0.0 3.54 0.0 0.119106 -0.992881 1.0 -34 1 1.72 1.77 5.31 0.0 0.719383 0.694614 1.0 -35 1 1.72 1.77 3.54 1.77 -0.704699 0.709506 1.0 -36 1 1.72 0.0 5.31 1.77 0.795511 -0.605939 1.0 -37 1 1.72 3.54 3.54 0.0 -0.97 -0.243107 1.0 -38 1 1.72 5.31 5.31 0.0 0.976076 0.217428 1.0 -39 1 1.72 5.31 3.54 1.77 0.735471 -0.677556 1.0 -40 1 1.72 3.54 5.31 1.77 -0.319137 -0.947708 1.0 -41 1 1.72 7.0799999 3.54 0.0 -0.610942 0.791675 1.0 -42 1 1.72 8.8500004 5.31 0.0 -0.679543 0.733635 1.0 -43 1 1.72 8.8500004 3.54 1.77 0.983607 -0.180324 1.0 -44 1 1.72 7.0799999 5.31 1.77 -0.217118 -0.976145 1.0 -45 1 1.72 10.6199999 3.54 0.0 -0.997762 0.0668716 1.0 -46 1 1.72 12.3900004 5.31 0.0 0.275194 -0.961389 1.0 -47 1 1.72 12.3900004 3.54 1.77 -0.828419 -0.560108 1.0 -48 1 1.72 10.6199999 5.31 1.77 0.118246 -0.992984 1.0 -49 1 1.72 14.1599999 3.54 0.0 0.737418 0.675437 1.0 -50 1 1.72 15.9300004 5.31 0.0 0.723539 -0.690283 1.0 -51 1 1.72 15.9300004 3.54 1.77 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19.4699993 7.0799999 1.77 0.4586 -0.888643 1.0 -88 1 1.72 17.7000008 8.8500004 1.77 -0.883298 -0.468811 1.0 -89 1 1.72 21.2399998 7.0799999 0.0 -0.824627 0.565677 1.0 -90 1 1.72 23.0100002 8.8500004 0.0 -0.832761 0.553633 1.0 -91 1 1.72 23.0100002 7.0799999 1.77 -0.619129 -0.78529 1.0 -92 1 1.72 21.2399998 8.8500004 1.77 -0.146701 -0.989181 1.0 -93 1 1.72 24.7800007 7.0799999 0.0 -0.730554 0.682855 1.0 -94 1 1.72 26.5499993 8.8500004 0.0 -0.969609 -0.244661 1.0 -95 1 1.72 26.5499993 7.0799999 1.77 0.833097 0.553128 1.0 -96 1 1.72 24.7800007 8.8500004 1.77 -0.236089 0.971731 1.0 -97 1 1.72 0.0 10.6199999 0.0 -0.367374 -0.930073 1.0 -98 1 1.72 1.77 12.3900004 0.0 0.881557 -0.472078 1.0 -99 1 1.72 1.77 10.6199999 1.77 0.532092 -0.846686 1.0 -100 1 1.72 0.0 12.3900004 1.77 0.214293 -0.976769 1.0 -101 1 1.72 3.54 10.6199999 0.0 0.952842 0.303466 1.0 -102 1 1.72 5.31 12.3900004 0.0 0.704914 0.709293 1.0 -103 1 1.72 5.31 10.6199999 1.77 -0.379284 0.92528 1.0 -104 1 1.72 3.54 12.3900004 1.77 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0 +1013 0 0 0 +1014 0 0 0 +1015 0 0 0 +1016 0 0 0 +1017 0 0 0 +1018 0 0 0 +1019 0 0 0 +1020 0 0 0 +1021 0 0 0 +1022 0 0 0 +1023 0 0 0 +1024 0 0 0 diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data index b2b55a9fcbc..0875ad0f9d9 100644 --- a/examples/SPIN/read_restart/in.spin.read_data +++ b/examples/SPIN/read_restart/in.spin.read_data @@ -1,45 +1,46 @@ -units metal -dimension 3 -boundary p p p +units metal +dimension 3 +boundary p p p -atom_style spin +atom_style spin # necessary for the serial algorithm (sametag) -atom_modify map array -read_data Norm_randXY_8x8x32.data +atom_modify map array +read_data Norm_randXY_8x8x32.data +replicate 1 1 2 -mass 1 58.93 +mass 1 58.93 -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice moving -timestep 0.0001 +fix 3 all nve/spin lattice moving +timestep 0.0001 # define outputs and computes -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] thermo 20 thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal thermo_modify format float %20.15g -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 100 +compute outsp all property/atom spx spy spz sp fmx fmy fmz +#dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +#dump_modify 1 sort id +run 100 diff --git a/examples/SPIN/read_restart/in.spin.restart b/examples/SPIN/read_restart/in.spin.restart index 985da65eb48..72ed6b1b09f 100644 --- a/examples/SPIN/read_restart/in.spin.restart +++ b/examples/SPIN/read_restart/in.spin.restart @@ -1,49 +1,49 @@ # start a spin-lattice simulation from a data file -units metal -atom_style spin +units metal +atom_style spin -dimension 3 -boundary p p p +dimension 3 +boundary p p p # necessary for the serial algorithm (sametag) -atom_modify map array +atom_modify map array -read_restart restart_hcp_cobalt.equil +read_restart restart_hcp_cobalt.equil # setting mass, mag. moments, and interactions -mass 1 58.93 +mass 1 58.93 -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice moving -timestep 0.0001 +fix 3 all nve/spin lattice moving +timestep 0.0001 # define outputs -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] thermo 20 thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal thermo_modify format float %20.15g -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] -run 100 +run 100 diff --git a/examples/SPIN/read_restart/in.spin.write_restart b/examples/SPIN/read_restart/in.spin.write_restart index 19ab8e6b30a..d0e8f79e1b9 100644 --- a/examples/SPIN/read_restart/in.spin.write_restart +++ b/examples/SPIN/read_restart/in.spin.write_restart @@ -1,54 +1,54 @@ # fcc cobalt in a 3d periodic box -units metal -atom_style spin +units metal +atom_style spin -dimension 3 -boundary p p p +dimension 3 +boundary p p p # necessary for the serial algorithm (sametag) -atom_modify map array +atom_modify map array -lattice hcp 2.5071 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -create_atoms 1 box +lattice hcp 2.5071 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +create_atoms 1 box # setting mass, mag. moments, and interactions for cobalt -mass 1 58.93 +mass 1 58.93 -set group all spin/random 31 1.72 +set group all spin/atom/random 31 1.72 -pair_style spin/exchange 4.0 -pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567 +pair_style spin/exchange 4.0 +pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567 -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 100.0 0.01 21 +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 100.0 0.01 21 -fix 3 all nve/spin lattice frozen -timestep 0.0001 +fix 3 all nve/spin lattice frozen +timestep 0.0001 # compute and output options -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] thermo_style custom step time v_magnorm pe v_emag temp etotal thermo 100 -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 1000 -write_restart restart_hcp_cobalt.equil +compute outsp all property/atom spx spy spz sp fmx fmy fmz +#dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +#dump_modify 100 sort id +run 1000 +write_restart restart_hcp_cobalt.equil diff --git a/examples/SPIN/read_restart/log.10Mar25.spin.read_data.g++.1 b/examples/SPIN/read_restart/log.10Mar25.spin.read_data.g++.1 new file mode 100644 index 00000000000..8edfd175271 --- /dev/null +++ b/examples/SPIN/read_restart/log.10Mar25.spin.read_data.g++.1 @@ -0,0 +1,136 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +units metal +dimension 3 +boundary p p p + +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array +read_data Norm_randXY_8x8x32.data +Reading data file ... + orthogonal box = (0 0 0) to (15 28.32 13.68) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1024 atoms + reading velocities ... + 1024 velocities + read_data CPU = 0.004 seconds +replicate 1 1 2 +Replication is creating a 1x1x2 = 2 times larger system... + orthogonal box = (0 0 0) to (15 28.32 27.36) + 1 by 1 by 1 MPI processor grid + 2048 atoms + replicate CPU = 0.001 seconds + +mass 1 58.93 + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 + +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# define outputs and computes + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 20 +thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +#dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +#dump_modify 1 sort id +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042 + +@article{tranchida2018massively, +title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics}, +author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P}, +journal={Journal of Computational Physics}, +volume={372}, +pages={406--425}, +year={2018}, +publisher={Elsevier} +doi={10.1016/j.jcp.2018.06.042} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.499539 + ghost atom cutoff = 7.499539 + binsize = 3.7497695, bins = 5 8 8 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on, cut 7.499539 + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.082 | 9.082 | 9.082 Mbytes + Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng + 0 0 0.99566943155533 116726.359107918 -852.392312873949 34.9207785637842 0 116726.359107918 + 20 0.002 0.995669416541629 70905.5692189811 -849.222504107045 34.647400481739 172820.122486868 116632.998844426 + 40 0.004 0.995669401356638 71221.2391274615 -848.368415908416 34.9759984641547 171555.103338675 116613.950357609 + 60 0.006 0.995669394598344 69647.7523345612 -845.585158124559 36.100016238044 177502.681559427 116614.166097826 + 80 0.008 0.995669395756676 107415.560454437 -846.200871523815 37.9775024824566 35031.4099604677 116684.714477685 + 100 0.01 0.995669403283478 63849.6798250643 -836.341677782106 39.680777051272 199492.565587335 116634.518317396 +Loop time of 2.97847 on 1 procs for 100 steps with 2048 atoms + +Performance: 0.290 ns/day, 82.735 hours/ns, 33.574 timesteps/s, 68.760 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 34.79 +Neigh | 0.78559 | 0.78559 | 0.78559 | 0.0 | 26.38 +Comm | 0.013262 | 0.013262 | 0.013262 | 0.0 | 0.45 +Output | 0.00026908 | 0.00026908 | 0.00026908 | 0.0 | 0.01 +Modify | 1.1415 | 1.1415 | 1.1415 | 0.0 | 38.33 +Other | | 0.001761 | | | 0.06 + +Nlocal: 2048 ave 2048 max 2048 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7952 ave 7952 max 7952 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 314944 ave 314944 max 314944 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 629888 ave 629888 max 629888 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 629888 +Ave neighs/atom = 307.5625 +Neighbor list builds = 100 +Dangerous builds not checked +Total wall time: 0:00:03 diff --git a/examples/SPIN/read_restart/log.10Mar25.spin.read_data.g++.4 b/examples/SPIN/read_restart/log.10Mar25.spin.read_data.g++.4 new file mode 100644 index 00000000000..9945bc79fda --- /dev/null +++ b/examples/SPIN/read_restart/log.10Mar25.spin.read_data.g++.4 @@ -0,0 +1,136 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +units metal +dimension 3 +boundary p p p + +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array +read_data Norm_randXY_8x8x32.data +Reading data file ... + orthogonal box = (0 0 0) to (15 28.32 13.68) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1024 atoms + reading velocities ... + 1024 velocities + read_data CPU = 0.004 seconds +replicate 1 1 2 +Replication is creating a 1x1x2 = 2 times larger system... + orthogonal box = (0 0 0) to (15 28.32 27.36) + 1 by 2 by 2 MPI processor grid + 2048 atoms + replicate CPU = 0.002 seconds + +mass 1 58.93 + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 + +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# define outputs and computes + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 20 +thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +#dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +#dump_modify 1 sort id +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042 + +@article{tranchida2018massively, +title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics}, +author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P}, +journal={Journal of Computational Physics}, +volume={372}, +pages={406--425}, +year={2018}, +publisher={Elsevier} +doi={10.1016/j.jcp.2018.06.042} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.499539 + ghost atom cutoff = 7.499539 + binsize = 3.7497695, bins = 5 8 8 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on, cut 7.499539 + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.812 | 5.812 | 5.812 Mbytes + Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng + 0 0 0.995669431555328 116726.359107923 -852.39231287395 34.9207785637843 0 116726.359107923 + 20 0.002 0.995669419512638 70905.5692199804 -849.222502855646 34.6474282239503 172820.122483292 116632.998844479 + 40 0.004 0.995669419108591 71221.2391285209 -848.368412494784 34.97611050919 171555.103335676 116613.950357875 + 60 0.006 0.99566940895435 69647.7523345112 -845.585157291247 36.1001312564486 177502.681560664 116614.166098104 + 80 0.008 0.995669417344697 107415.560454912 -846.200874451992 37.9776090859263 35031.4099596403 116684.714477941 + 100 0.01 0.995669427709463 63849.6798245944 -836.341678212079 39.6809090980074 199492.565591024 116634.518317902 +Loop time of 0.991506 on 4 procs for 100 steps with 2048 atoms + +Performance: 0.871 ns/day, 27.542 hours/ns, 100.857 timesteps/s, 206.554 katom-step/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.31016 | 0.31287 | 0.31496 | 0.3 | 31.56 +Neigh | 0.21999 | 0.22957 | 0.23793 | 1.7 | 23.15 +Comm | 0.015231 | 0.025975 | 0.036137 | 6.0 | 2.62 +Output | 0.00012037 | 0.00014855 | 0.0001849 | 0.0 | 0.01 +Modify | 0.4213 | 0.42166 | 0.42201 | 0.0 | 42.53 +Other | | 0.001272 | | | 0.13 + +Nlocal: 512 ave 521 max 503 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 4112 ave 4121 max 4103 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 78736 ave 80265 max 77207 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 157472 ave 160276 max 154668 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 629888 +Ave neighs/atom = 307.5625 +Neighbor list builds = 100 +Dangerous builds not checked +Total wall time: 0:00:01 diff --git a/examples/SPIN/read_restart/log.10Mar25.spin.restart.g++.1 b/examples/SPIN/read_restart/log.10Mar25.spin.restart.g++.1 new file mode 100644 index 00000000000..9ca8ef3521a --- /dev/null +++ b/examples/SPIN/read_restart/log.10Mar25.spin.restart.g++.1 @@ -0,0 +1,135 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# start a spin-lattice simulation from a data file +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +read_restart restart_hcp_cobalt.equil +Reading restart file ... + restart file = 4 Feb 2025, LAMMPS = 4 Feb 2025 + restoring atom style spin from restart + orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386) + 1 by 1 by 1 MPI processor grid + restoring pair style spin/exchange from restart + 500 atoms + read_restart CPU = 0.000 seconds + +# setting mass, mag. moments, and interactions + +mass 1 58.93 + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 + +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# define outputs + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 20 +thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042 + +@article{tranchida2018massively, +title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics}, +author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P}, +journal={Journal of Computational Physics}, +volume={372}, +pages={406--425}, +year={2018}, +publisher={Elsevier} +doi={10.1016/j.jcp.2018.06.042} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.499539 + ghost atom cutoff = 7.499539 + binsize = 3.7497695, bins = 4 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on, cut 7.499539 + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +WARNING: Dump 100 includes no atom IDs and is not sorted by ID. This may complicate post-processing tasks or visualization (src/dump.cpp:220) +Per MPI rank memory allocation (min/avg/max) = 5.255 | 5.255 | 5.255 Mbytes + Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng + 1000 0.1 0.0932563992120983 -2200.23506043127 -5.23510819573568 2608.1272233749 0 -2200.23506043127 + 1020 0.102 0.0932564226983496 -2200.24431693921 -5.24438874766875 2636.89284253705 0.143502110493468 -2200.23506093651 + 1040 0.104 0.0932564330551733 -2200.27026761331 -5.27068764778909 2646.09012775508 0.545814389665464 -2200.23506214178 + 1060 0.106 0.0932564065525508 -2200.30841491752 -5.31025431862422 2627.26990645217 1.13721564075693 -2200.23506358487 + 1080 0.108 0.0932563850278094 -2200.35339675793 -5.35874497582981 2585.24230543411 1.83458183455181 -2200.23506473927 + 1100 0.11 0.0932563977118321 -2200.40087596139 -5.41289411193204 2540.00857034711 2.5706738278606 -2200.23506541119 +Loop time of 0.473574 on 1 procs for 100 steps with 500 atoms + +Performance: 1.824 ns/day, 13.155 hours/ns, 211.160 timesteps/s, 105.580 katom-step/s +98.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.12025 | 0.12025 | 0.12025 | 0.0 | 25.39 +Neigh | 0.14912 | 0.14912 | 0.14912 | 0.0 | 31.49 +Comm | 0.0047587 | 0.0047587 | 0.0047587 | 0.0 | 1.00 +Output | 0.07234 | 0.07234 | 0.07234 | 0.0 | 15.28 +Modify | 0.12645 | 0.12645 | 0.12645 | 0.0 | 26.70 +Other | | 0.0006494 | | | 0.14 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2534 ave 2534 max 2534 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 36500 ave 36500 max 36500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 73000 ave 73000 max 73000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 73000 +Ave neighs/atom = 146 +Neighbor list builds = 100 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/SPIN/read_restart/log.10Mar25.spin.restart.g++.4 b/examples/SPIN/read_restart/log.10Mar25.spin.restart.g++.4 new file mode 100644 index 00000000000..2fe8f446919 --- /dev/null +++ b/examples/SPIN/read_restart/log.10Mar25.spin.restart.g++.4 @@ -0,0 +1,136 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# start a spin-lattice simulation from a data file +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +read_restart restart_hcp_cobalt.equil +Reading restart file ... + restart file = 4 Feb 2025, LAMMPS = 4 Feb 2025 +WARNING: Restart file used different # of processors: 1 vs. 4 (src/read_restart.cpp:628) + restoring atom style spin from restart + orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386) + 1 by 2 by 2 MPI processor grid + restoring pair style spin/exchange from restart + 500 atoms + read_restart CPU = 0.001 seconds + +# setting mass, mag. moments, and interactions + +mass 1 58.93 + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 + +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# define outputs + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 20 +thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042 + +@article{tranchida2018massively, +title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics}, +author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P}, +journal={Journal of Computational Physics}, +volume={372}, +pages={406--425}, +year={2018}, +publisher={Elsevier} +doi={10.1016/j.jcp.2018.06.042} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.499539 + ghost atom cutoff = 7.499539 + binsize = 3.7497695, bins = 4 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on, cut 7.499539 + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +WARNING: Dump 100 includes no atom IDs and is not sorted by ID. This may complicate post-processing tasks or visualization (src/dump.cpp:220) +Per MPI rank memory allocation (min/avg/max) = 5.188 | 5.188 | 5.188 Mbytes + Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng + 1000 0.1 0.0932563992120983 -2200.23506043087 -5.23510819573568 2608.1272233749 0 -2200.23506043087 + 1020 0.102 0.0932564663999882 -2200.24431693996 -5.24438874845296 2636.89226887198 0.14350212264756 -2200.23506093648 + 1040 0.104 0.0932565837400281 -2200.27026761822 -5.27068765273516 2646.08966888271 0.545814465748645 -2200.23506214179 + 1060 0.106 0.0932567073488227 -2200.30841492456 -5.31025432590717 2627.27001685206 1.13721574991944 -2200.23506358486 + 1080 0.108 0.0932567401022577 -2200.35339675946 -5.35874497805351 2585.24242001276 1.83458185842719 -2200.23506473925 + 1100 0.11 0.0932566884738387 -2200.4008759633 -5.41289411525345 2540.00813568378 2.57067385759474 -2200.23506541119 +Loop time of 0.180477 on 4 procs for 100 steps with 500 atoms + +Performance: 4.787 ns/day, 5.013 hours/ns, 554.088 timesteps/s, 277.044 katom-step/s +97.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.033968 | 0.034363 | 0.035109 | 0.2 | 19.04 +Neigh | 0.035043 | 0.03728 | 0.040013 | 0.9 | 20.66 +Comm | 0.0049574 | 0.0073867 | 0.0089549 | 1.7 | 4.09 +Output | 0.021087 | 0.023594 | 0.026417 | 1.3 | 13.07 +Modify | 0.074785 | 0.07749 | 0.079892 | 0.7 | 42.94 +Other | | 0.0003627 | | | 0.20 + +Nlocal: 125 ave 136 max 117 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 1387 ave 1395 max 1376 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Neighs: 9125 ave 9972 max 8559 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +FullNghs: 18250 ave 19856 max 17082 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 73000 +Ave neighs/atom = 146 +Neighbor list builds = 100 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/SPIN/read_restart/log.10Mar25.spin.write_restart.g++.1 b/examples/SPIN/read_restart/log.10Mar25.spin.write_restart.g++.1 new file mode 100644 index 00000000000..b1dc9fbba6e --- /dev/null +++ b/examples/SPIN/read_restart/log.10Mar25.spin.write_restart.g++.1 @@ -0,0 +1,142 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# fcc cobalt in a 3d periodic box + +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice hcp 2.5071 +Lattice spacing in x,y,z = 2.5071 4.3424246 4.0940772 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386) + create_atoms CPU = 0.000 seconds + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.93 + +set group all spin/atom/random 31 1.72 +Setting atom values ... + 500 settings made for spin/atom/random + +pair_style spin/exchange 4.0 +pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 100.0 0.01 21 + +fix 3 all nve/spin lattice frozen +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp etotal +thermo 100 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +#dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +#dump_modify 100 sort id +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042 + +@article{tranchida2018massively, +title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics}, +author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P}, +journal={Journal of Computational Physics}, +volume={372}, +pages={406--425}, +year={2018}, +publisher={Elsevier} +doi={10.1016/j.jcp.2018.06.042} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 10 steps, delay = 20 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.1 + ghost atom cutoff = 4.1 + binsize = 2.05, bins = 7 11 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.78 | 4.78 | 4.78 Mbytes + Step Time v_magnorm PotEng v_emag Temp TotEng + 0 0 0.076558814 0.89911794 0.89911794 0 0.89911794 + 100 0.01 0.077627966 0.36694275 0.36694275 0 0.36694275 + 200 0.02 0.076678387 -0.20241504 -0.20241504 0 -0.20241504 + 300 0.03 0.079174207 -0.67593525 -0.67593525 0 -0.67593525 + 400 0.04 0.085031074 -1.5172826 -1.5172826 0 -1.5172826 + 500 0.05 0.087026279 -2.042653 -2.042653 0 -2.042653 + 600 0.06 0.087064628 -2.6297295 -2.6297295 0 -2.6297295 + 700 0.07 0.089787949 -3.3144767 -3.3144767 0 -3.3144767 + 800 0.08 0.091698615 -4.028707 -4.028707 0 -4.028707 + 900 0.09 0.090031988 -4.6007241 -4.6007241 0 -4.6007241 + 1000 0.1 0.093256399 -5.2351082 -5.2351082 0 -5.2351082 +Loop time of 0.710555 on 1 procs for 1000 steps with 500 atoms + +Performance: 12.160 ns/day, 1.974 hours/ns, 1407.350 timesteps/s, 703.675 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.12852 | 0.12852 | 0.12852 | 0.0 | 18.09 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.012387 | 0.012387 | 0.012387 | 0.0 | 1.74 +Output | 0.00014522 | 0.00014522 | 0.00014522 | 0.0 | 0.02 +Modify | 0.56835 | 0.56835 | 0.56835 | 0.0 | 79.99 +Other | | 0.001145 | | | 0.16 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1221 ave 1221 max 1221 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 10000 ave 10000 max 10000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 10000 +Ave neighs/atom = 20 +Neighbor list builds = 0 +Dangerous builds = 0 +write_restart restart_hcp_cobalt.equil +System init for write_restart ... +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:00 diff --git a/examples/SPIN/read_restart/log.10Mar25.spin.write_restart.g++.4 b/examples/SPIN/read_restart/log.10Mar25.spin.write_restart.g++.4 new file mode 100644 index 00000000000..1d5c10bc678 --- /dev/null +++ b/examples/SPIN/read_restart/log.10Mar25.spin.write_restart.g++.4 @@ -0,0 +1,142 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# fcc cobalt in a 3d periodic box + +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice hcp 2.5071 +Lattice spacing in x,y,z = 2.5071 4.3424246 4.0940772 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386) + create_atoms CPU = 0.001 seconds + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.93 + +set group all spin/atom/random 31 1.72 +Setting atom values ... + 500 settings made for spin/atom/random + +pair_style spin/exchange 4.0 +pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 100.0 0.01 21 + +fix 3 all nve/spin lattice frozen +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm pe v_emag temp etotal +thermo 100 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +#dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +#dump_modify 100 sort id +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042 + +@article{tranchida2018massively, +title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics}, +author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P}, +journal={Journal of Computational Physics}, +volume={372}, +pages={406--425}, +year={2018}, +publisher={Elsevier} +doi={10.1016/j.jcp.2018.06.042} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 10 steps, delay = 20 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.1 + ghost atom cutoff = 4.1 + binsize = 2.05, bins = 7 11 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.732 | 4.732 | 4.733 Mbytes + Step Time v_magnorm PotEng v_emag Temp TotEng + 0 0 0.076558814 0.89911794 0.89911794 0 0.89911794 + 100 0.01 0.078299852 0.44131103 0.44131103 0 0.44131103 + 200 0.02 0.081260369 -0.2174146 -0.2174146 0 -0.2174146 + 300 0.03 0.081195064 -0.87039697 -0.87039697 0 -0.87039697 + 400 0.04 0.087298284 -1.7069593 -1.7069593 0 -1.7069593 + 500 0.05 0.087663192 -2.1882865 -2.1882865 0 -2.1882865 + 600 0.06 0.091713114 -2.926766 -2.926766 0 -2.926766 + 700 0.07 0.093779218 -3.3532704 -3.3532704 0 -3.3532704 + 800 0.08 0.097960251 -3.9343481 -3.9343481 0 -3.9343481 + 900 0.09 0.10193598 -4.7944099 -4.7944099 0 -4.7944099 + 1000 0.1 0.10832963 -5.3823924 -5.3823924 0 -5.3823924 +Loop time of 0.40066 on 4 procs for 1000 steps with 500 atoms + +Performance: 21.564 ns/day, 1.113 hours/ns, 2495.885 timesteps/s, 1.248 Matom-step/s +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.032435 | 0.033013 | 0.033957 | 0.3 | 8.24 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.016106 | 0.016898 | 0.017915 | 0.5 | 4.22 +Output | 0.00012331 | 0.00013523 | 0.00016852 | 0.0 | 0.03 +Modify | 0.34913 | 0.34974 | 0.35017 | 0.1 | 87.29 +Other | | 0.0008755 | | | 0.22 + +Nlocal: 125 ave 125 max 125 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 597.5 ave 600 max 595 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 2500 ave 2500 max 2500 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 10000 +Ave neighs/atom = 20 +Neighbor list builds = 0 +Dangerous builds = 0 +write_restart restart_hcp_cobalt.equil +System init for write_restart ... +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Total wall time: 0:00:00 diff --git a/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.1 b/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.1 deleted file mode 100644 index 4a744700f9f..00000000000 --- a/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.1 +++ /dev/null @@ -1,110 +0,0 @@ -LAMMPS (19 Mar 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -units metal -dimension 3 -boundary p p p - -atom_style spin - -# necessary for the serial algorithm (sametag) -atom_modify map array -read_data Norm_randXY_8x8x32.data - orthogonal box = (0 0 0) to (28.32 28.32 113.28) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 8192 atoms - read_data CPU = 0.022048 secs - -mass 1 58.93 - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 - -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# define outputs and computes - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo 20 -thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal -thermo_modify format float %20.15g - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7.49954 - ghost atom cutoff = 7.49954 - binsize = 3.74977, bins = 8 8 31 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 19.99 | 19.99 | 19.99 Mbytes -Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng - 0 0 0.0177864461018737 -36558.7284872918 -661.829206399896 1274.398774669 0 -36558.7284872918 - 20 0.002 0.0177864377256184 -36558.7389378387 -661.839683504936 1259.94171978912 0.00986992693139795 -36558.7284878577 - 40 0.004 0.017786472977471 -36558.7684525639 -661.869582914286 1224.05894016152 0.0377451568363827 -36558.7284891299 - 60 0.006 0.0177865119543331 -36558.8126238543 -661.915330492427 1184.24369688088 0.0794631076347515 -36558.728490712 - 80 0.008 0.0177865172048059 -36558.8659242367 -661.972562482488 1152.05459929593 0.129803482511904 -36558.7284922233 - 100 0.01 0.0177865063752424 -36558.9229549739 -662.037138807935 1129.51470280479 0.183667498513087 -36558.7284933644 -Loop time of 14.3276 on 1 procs for 100 steps with 8192 atoms - -Performance: 0.060 ns/day, 397.988 hours/ns, 6.980 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.0409 | 4.0409 | 4.0409 | 0.0 | 28.20 -Neigh | 3.6219 | 3.6219 | 3.6219 | 0.0 | 25.28 -Comm | 0.055327 | 0.055327 | 0.055327 | 0.0 | 0.39 -Output | 2.4259 | 2.4259 | 2.4259 | 0.0 | 16.93 -Modify | 4.1688 | 4.1688 | 4.1688 | 0.0 | 29.10 -Other | | 0.01477 | | | 0.10 - -Nlocal: 8192 ave 8192 max 8192 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 14621 ave 14621 max 14621 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 573440 ave 573440 max 573440 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 1.14688e+06 ave 1.14688e+06 max 1.14688e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1146880 -Ave neighs/atom = 140 -Neighbor list builds = 100 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:14 diff --git a/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.4 b/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.4 deleted file mode 100644 index 6ce648abf35..00000000000 --- a/examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.4 +++ /dev/null @@ -1,110 +0,0 @@ -LAMMPS (19 Mar 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -units metal -dimension 3 -boundary p p p - -atom_style spin - -# necessary for the serial algorithm (sametag) -atom_modify map array -read_data Norm_randXY_8x8x32.data - orthogonal box = (0 0 0) to (28.32 28.32 113.28) - 1 by 1 by 4 MPI processor grid - reading atoms ... - 8192 atoms - read_data CPU = 0.013634 secs - -mass 1 58.93 - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 - -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# define outputs and computes - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo 20 -thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal -thermo_modify format float %20.15g - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7.49954 - ghost atom cutoff = 7.49954 - binsize = 3.74977, bins = 8 8 31 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 8.961 | 9.047 | 9.29 Mbytes -Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng - 0 0 0.0177864461018739 -36558.7284872997 -661.829206399894 1274.398774669 0 -36558.7284872997 - 20 0.002 0.0177863981273124 -36558.7389378386 -661.839683504262 1259.94177798388 0.00986992629371963 -36558.7284878582 - 40 0.004 0.0177864622701489 -36558.7684525586 -661.869582908114 1224.05908191331 0.0377451510479599 -36558.7284891308 - 60 0.006 0.0177865625037858 -36558.8126238326 -661.915330472361 1184.24389640891 0.0794630890177406 -36558.72849071 - 80 0.008 0.0177865898045059 -36558.8659241943 -661.972562439245 1152.05483020781 0.129803443061299 -36558.7284922226 - 100 0.01 0.017786565190115 -36558.9229549058 -662.037138735432 1129.51495182843 0.183667434061771 -36558.7284933646 -Loop time of 4.35911 on 4 procs for 100 steps with 8192 atoms - -Performance: 0.198 ns/day, 121.086 hours/ns, 22.940 timesteps/s -99.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.0924 | 1.1043 | 1.1117 | 0.7 | 25.33 -Neigh | 0.93575 | 0.94926 | 0.98325 | 2.0 | 21.78 -Comm | 0.044663 | 0.088288 | 0.11128 | 8.7 | 2.03 -Output | 0.64199 | 0.6587 | 0.67226 | 1.4 | 15.11 -Modify | 1.5412 | 1.5535 | 1.5706 | 0.9 | 35.64 -Other | | 0.005046 | | | 0.12 - -Nlocal: 2048 ave 2061 max 2035 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Nghost: 5765 ave 5778 max 5752 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 143360 ave 144262 max 142469 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -FullNghs: 286720 ave 288540 max 284900 min -Histogram: 1 0 0 1 0 0 1 0 0 1 - -Total # of neighbors = 1146880 -Ave neighs/atom = 140 -Neighbor list builds = 100 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:04 diff --git a/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.1 b/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.1 deleted file mode 100644 index 652f7da4742..00000000000 --- a/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.1 +++ /dev/null @@ -1,116 +0,0 @@ -LAMMPS (19 Mar 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -# start a spin-lattice simulation from a data file -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -read_restart restart_hcp_cobalt.equil -WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.cpp:736) - restoring atom style spin from restart - orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) - 1 by 1 by 1 MPI processor grid - restoring pair style spin/exchange from restart - 500 atoms - read_restart CPU = 0.00179696 secs - -# setting mass, mag. moments, and interactions - -mass 1 58.93 - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 - -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# define outputs - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo 20 -thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal -thermo_modify format float %20.15g - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7.49954 - ghost atom cutoff = 7.49954 - binsize = 3.74977, bins = 4 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.422 | 7.422 | 7.422 Mbytes -Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng - 1000 0 0.108317262557656 -2200.38241212222 -5.38245988668244 2538.4247868621 0 -2200.38241212222 - 1020 0.002 0.108317318495042 -2200.39172132133 -5.39179331134703 2513.42968070374 0.144319963844279 -2200.38241256643 - 1040 0.004 0.108317415558744 -2200.41811580407 -5.418541526637 2478.87571728648 0.553516420254567 -2200.38241354532 - 1060 0.006 0.108317473592946 -2200.45801216332 -5.45990062771403 2449.77257658726 1.17203792179707 -2200.38241476526 - 1080 0.008 0.108317450745396 -2200.5068824087 -5.51245983698347 2427.25022669715 1.92968606059505 -2200.3824160902 - 1100 0.01 0.108317381572202 -2200.55976028827 -5.57250071024394 2400.86131889957 2.74946927499959 -2200.38241728649 -Loop time of 0.954493 on 1 procs for 100 steps with 500 atoms - -Performance: 0.905 ns/day, 26.514 hours/ns, 104.768 timesteps/s -100.0% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.27043 | 0.27043 | 0.27043 | 0.0 | 28.33 -Neigh | 0.26148 | 0.26148 | 0.26148 | 0.0 | 27.40 -Comm | 0.0071123 | 0.0071123 | 0.0071123 | 0.0 | 0.75 -Output | 0.14169 | 0.14169 | 0.14169 | 0.0 | 14.84 -Modify | 0.2726 | 0.2726 | 0.2726 | 0.0 | 28.56 -Other | | 0.001178 | | | 0.12 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2534 ave 2534 max 2534 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 36500 ave 36500 max 36500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 73000 ave 73000 max 73000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 73000 -Ave neighs/atom = 146 -Neighbor list builds = 100 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.4 b/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.4 deleted file mode 100644 index c22c672f6b8..00000000000 --- a/examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.4 +++ /dev/null @@ -1,115 +0,0 @@ -LAMMPS (19 Mar 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -# start a spin-lattice simulation from a data file -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -read_restart restart_hcp_cobalt.equil - restoring atom style spin from restart - orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) - 1 by 2 by 2 MPI processor grid - restoring pair style spin/exchange from restart - 500 atoms - read_restart CPU = 0.00173593 secs - -# setting mass, mag. moments, and interactions - -mass 1 58.93 - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 - -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice moving -timestep 0.0001 - -# define outputs - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo 20 -thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal -thermo_modify format float %20.15g - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7.49954 - ghost atom cutoff = 7.49954 - binsize = 3.74977, bins = 4 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.324 | 7.324 | 7.324 Mbytes -Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng - 1000 0 0.108317262557656 -2200.38241212182 -5.38245988668244 2538.4247868621 0 -2200.38241212182 - 1020 0.002 0.108317316216432 -2200.39172132147 -5.39179331147409 2513.42945241007 0.14431996581917 -2200.38241256644 - 1040 0.004 0.108317347939802 -2200.41811580574 -5.41854152831072 2478.87544274124 0.553516446104432 -2200.38241354532 - 1060 0.006 0.108317342440309 -2200.45801216927 -5.45990063373049 2449.77218633122 1.17203801398165 -2200.38241476526 - 1080 0.008 0.108317320345284 -2200.50688241767 -5.51245984623572 2427.2497145488 1.92968619968329 -2200.3824160902 - 1100 0.01 0.10831728372281 -2200.55976028296 -5.57250070536486 2400.86059511731 2.74946919265255 -2200.38241728649 -Loop time of 0.405615 on 4 procs for 100 steps with 500 atoms - -Performance: 2.130 ns/day, 11.267 hours/ns, 246.539 timesteps/s -99.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.075661 | 0.076798 | 0.077343 | 0.2 | 18.93 -Neigh | 0.063154 | 0.064974 | 0.066991 | 0.5 | 16.02 -Comm | 0.012538 | 0.013787 | 0.015151 | 0.8 | 3.40 -Output | 0.039155 | 0.040842 | 0.042502 | 0.6 | 10.07 -Modify | 0.20709 | 0.20883 | 0.21036 | 0.3 | 51.49 -Other | | 0.0003826 | | | 0.09 - -Nlocal: 125 ave 127 max 122 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Nghost: 1387 ave 1390 max 1385 min -Histogram: 2 0 0 0 0 0 1 0 0 1 -Neighs: 9125 ave 9272 max 8945 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -FullNghs: 18250 ave 18542 max 17812 min -Histogram: 1 0 0 0 1 0 0 0 0 2 - -Total # of neighbors = 73000 -Ave neighs/atom = 146 -Neighbor list builds = 100 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.1 b/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.1 deleted file mode 100644 index 8ad14c55c05..00000000000 --- a/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.1 +++ /dev/null @@ -1,120 +0,0 @@ -LAMMPS (19 Mar 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -# fcc cobalt in a 3d periodic box - -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice hcp 2.5071 -Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.000952005 secs - -# setting mass, mag. moments, and interactions for cobalt - -mass 1 58.93 - -set group all spin/random 31 1.72 - 500 settings made for spin/random - -pair_style spin/exchange 4.0 -pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 100.0 0.01 21 - -fix 3 all nve/spin lattice frozen -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm pe v_emag temp etotal -thermo 100 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.1 - ghost atom cutoff = 4.1 - binsize = 2.05, bins = 7 11 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.947 | 6.947 | 6.947 Mbytes -Step Time v_magnorm PotEng v_emag Temp TotEng - 0 0 0.076558814 0.89911794 0.89911794 0 0.89911794 - 100 0.01 0.077628154 0.36693917 0.36693917 0 0.36693917 - 200 0.02 0.076678996 -0.20242315 -0.20242315 0 -0.20242315 - 300 0.03 0.079174837 -0.67595514 -0.67595514 0 -0.67595514 - 400 0.04 0.085031632 -1.5172851 -1.5172851 0 -1.5172851 - 500 0.05 0.08702747 -2.0426628 -2.0426628 0 -2.0426628 - 600 0.06 0.087066482 -2.6297745 -2.6297745 0 -2.6297745 - 700 0.07 0.089788894 -3.314538 -3.314538 0 -3.314538 - 800 0.08 0.091699611 -4.0287043 -4.0287043 0 -4.0287043 - 900 0.09 0.090038899 -4.600601 -4.600601 0 -4.600601 - 1000 0.1 0.093257309 -5.2352261 -5.2352261 0 -5.2352261 -Loop time of 3.30071 on 1 procs for 1000 steps with 500 atoms - -Performance: 2.618 ns/day, 9.169 hours/ns, 302.965 timesteps/s -99.3% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.3844 | 0.3844 | 0.3844 | 0.0 | 11.65 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.019863 | 0.019863 | 0.019863 | 0.0 | 0.60 -Output | 1.3844 | 1.3844 | 1.3844 | 0.0 | 41.94 -Modify | 1.5084 | 1.5084 | 1.5084 | 0.0 | 45.70 -Other | | 0.00367 | | | 0.11 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1221 ave 1221 max 1221 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 10000 ave 10000 max 10000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 10000 -Ave neighs/atom = 20 -Neighbor list builds = 0 -Dangerous builds = 0 -write_restart restart_hcp_cobalt.equil - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:03 diff --git a/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.4 b/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.4 deleted file mode 100644 index c0c1ec130c9..00000000000 --- a/examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.4 +++ /dev/null @@ -1,120 +0,0 @@ -LAMMPS (19 Mar 2020) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) - using 1 OpenMP thread(s) per MPI task -# fcc cobalt in a 3d periodic box - -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice hcp 2.5071 -Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.000663042 secs - -# setting mass, mag. moments, and interactions for cobalt - -mass 1 58.93 - -set group all spin/random 31 1.72 - 500 settings made for spin/random - -pair_style spin/exchange 4.0 -pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 100.0 0.01 21 - -fix 3 all nve/spin lattice frozen -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm pe v_emag temp etotal -thermo 100 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.1 - ghost atom cutoff = 4.1 - binsize = 2.05, bins = 7 11 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.868 | 6.868 | 6.868 Mbytes -Step Time v_magnorm PotEng v_emag Temp TotEng - 0 0 0.076558814 0.89911794 0.89911794 0 0.89911794 - 100 0.01 0.078299981 0.44129792 0.44129792 0 0.44129792 - 200 0.02 0.081260508 -0.21742361 -0.21742361 0 -0.21742361 - 300 0.03 0.081195603 -0.87041046 -0.87041046 0 -0.87041046 - 400 0.04 0.087298495 -1.7069519 -1.7069519 0 -1.7069519 - 500 0.05 0.087663924 -2.1883045 -2.1883045 0 -2.1883045 - 600 0.06 0.091713683 -2.9267461 -2.9267461 0 -2.9267461 - 700 0.07 0.093779119 -3.353314 -3.353314 0 -3.353314 - 800 0.08 0.097960611 -3.9344284 -3.9344284 0 -3.9344284 - 900 0.09 0.10193463 -4.7944004 -4.7944004 0 -4.7944004 - 1000 0.1 0.10831726 -5.3824599 -5.3824599 0 -5.3824599 -Loop time of 1.7839 on 4 procs for 1000 steps with 500 atoms - -Performance: 4.843 ns/day, 4.955 hours/ns, 560.569 timesteps/s -99.5% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.10068 | 0.10749 | 0.11461 | 1.5 | 6.03 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.052378 | 0.062171 | 0.07177 | 2.8 | 3.49 -Output | 0.4054 | 0.42334 | 0.44025 | 2.0 | 23.73 -Modify | 1.174 | 1.1893 | 1.2043 | 1.1 | 66.67 -Other | | 0.001558 | | | 0.09 - -Nlocal: 125 ave 125 max 125 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 597.5 ave 600 max 595 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 2500 ave 2500 max 2500 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 10000 -Ave neighs/atom = 20 -Neighbor list builds = 0 -Dangerous builds = 0 -write_restart restart_hcp_cobalt.equil - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/SPIN/read_restart/restart_hcp_cobalt.equil b/examples/SPIN/read_restart/restart_hcp_cobalt.equil index d7f92285db0..8caa9da7ddb 100644 Binary files a/examples/SPIN/read_restart/restart_hcp_cobalt.equil and b/examples/SPIN/read_restart/restart_hcp_cobalt.equil differ diff --git a/examples/SPIN/test_problems/validation_nve/in.spin.iron-nve b/examples/SPIN/test_problems/validation_nve/in.spin.iron-nve index 38c669e1669..1d98901702b 100644 --- a/examples/SPIN/test_problems/validation_nve/in.spin.iron-nve +++ b/examples/SPIN/test_problems/validation_nve/in.spin.iron-nve @@ -50,5 +50,5 @@ thermo 200 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 10 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] -run 100000 +run 10000 # run 1 diff --git a/examples/SPIN/test_problems/validation_nve/log.11Mar25.spin.iron-nve.g++.1 b/examples/SPIN/test_problems/validation_nve/log.11Mar25.spin.iron-nve.g++.1 new file mode 100644 index 00000000000..249c7b1bfef --- /dev/null +++ b/examples/SPIN/test_problems/validation_nve/log.11Mar25.spin.iron-nve.g++.1 @@ -0,0 +1,188 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-169-g4246fab500) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# bcc iron in a 3d periodic box + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin +# atom_style spin/kk + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 3.0 0.0 3.0 0.0 3.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.5995 8.5995 8.5995) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 54 atoms + using lattice units in orthogonal box = (0 0 0) to (8.5995 8.5995 8.5995) + create_atoms CPU = 0.001 seconds + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin/random 31 2.2 +Setting atom values ... +WARNING: Set attribute spin/random is deprecated. Please use spin/atom/random instead. (src/set.cpp:293) + 54 settings made for spin/random +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.00 21 +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_tmag temp v_emag ke pe etotal +thermo 200 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 10 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042 + +@article{tranchida2018massively, +title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics}, +author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P}, +journal={Journal of Computational Physics}, +volume={372}, +pages={406--425}, +year={2018}, +publisher={Elsevier} +doi={10.1016/j.jcp.2018.06.042} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 10 steps, delay = 20 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.773367 + ghost atom cutoff = 5.773367 + binsize = 2.8866835, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on, cut 5.7733670002446 + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +WARNING: Dump 1 includes no atom IDs and is not sorted by ID. This may complicate post-processing tasks or visualization (src/dump.cpp:220) +Per MPI rank memory allocation (min/avg/max) = 5.626 | 5.626 | 5.626 Mbytes + Step Time v_tmag Temp v_emag KinEng PotEng TotEng + 0 0 1836.2373 100.00358 -0.26674297 0.6851033 -231.38675 -230.70164 + 200 0.02 1751.0384 48.019015 -0.27512361 0.32896808 -231.03061 -230.70164 + 400 0.04 1776.2639 19.035769 -0.28188188 0.13041001 -230.83205 -230.70164 + 600 0.06 1787.5802 60.069761 -0.2772323 0.41152518 -231.11317 -230.70164 + 800 0.08 1706.5552 50.79606 -0.27292548 0.34799302 -231.04963 -230.70164 + 1000 0.1 2120.1611 44.605193 -0.26987056 0.3055807 -231.00722 -230.70164 + 1200 0.12 1754.9393 64.57232 -0.26943293 0.44237126 -231.14401 -230.70164 + 1400 0.14 1912.6009 44.177766 -0.26857448 0.3026525 -231.00429 -230.70164 + 1600 0.16 1875.5315 40.249733 -0.27481087 0.27574238 -230.97738 -230.70164 + 1800 0.18 1837.1786 62.817536 -0.28092582 0.4303496 -231.13199 -230.70164 + 2000 0.2 1860.1719 54.167659 -0.28282659 0.37109113 -231.07273 -230.70164 + 2200 0.22 1691.658 46.643932 -0.29528237 0.31954767 -231.02119 -230.70164 + 2400 0.24 1525.2579 57.361866 -0.30189945 0.39297397 -231.09462 -230.70164 + 2600 0.26 1505.1726 56.239347 -0.30898994 0.38528383 -231.08693 -230.70164 + 2800 0.28 1415.9555 47.818074 -0.31351411 0.32759147 -231.02923 -230.70164 + 3000 0.3 1248.4308 49.608492 -0.31727375 0.33985725 -231.0415 -230.70164 + 3200 0.32 1200.7605 51.495405 -0.31565357 0.35278409 -231.05443 -230.70164 + 3400 0.34 1746.137 56.967184 -0.30906485 0.39027008 -231.09191 -230.70164 + 3600 0.36 1805.3667 55.030692 -0.30799197 0.37700359 -231.07865 -230.70164 + 3800 0.38 1609.9498 59.452017 -0.30520539 0.40729315 -231.10894 -230.70164 + 4000 0.4 1686.1863 57.338707 -0.30240026 0.39281531 -231.09446 -230.70164 + 4200 0.42 1961.3516 41.421108 -0.30479326 0.28376722 -230.98541 -230.70164 + 4400 0.44 1971.1808 54.038289 -0.30876936 0.37020484 -231.07185 -230.70164 + 4600 0.46 1819.428 56.766201 -0.3129157 0.38889319 -231.09054 -230.70164 + 4800 0.48 1494.1263 47.402453 -0.32868332 0.32474414 -231.02639 -230.70164 + 5000 0.5 1601.6127 63.404101 -0.33283819 0.43436803 -231.13601 -230.70164 + 5200 0.52 1567.7429 62.783792 -0.34753005 0.43011843 -231.13176 -230.70164 + 5400 0.54 1686.234 40.450417 -0.3603489 0.27711722 -230.97876 -230.70164 + 5600 0.56 1651.1927 64.255456 -0.36569031 0.44020049 -231.14184 -230.70164 + 5800 0.58 1380.639 75.386226 -0.36870019 0.51645503 -231.2181 -230.70164 + 6000 0.6 1539.07 40.611642 -0.36303517 0.27822173 -230.97986 -230.70164 + 6200 0.62 1442.2286 50.254503 -0.36560331 0.34428293 -231.04592 -230.70164 + 6400 0.64 1263.6928 69.095161 -0.36822748 0.47335628 -231.175 -230.70164 + 6600 0.66 1468.1529 54.534243 -0.37319988 0.37360252 -231.07524 -230.70164 + 6800 0.68 1289.4927 60.381892 -0.38478834 0.41366352 -231.11531 -230.70164 + 7000 0.7 1121.6702 58.691171 -0.39652609 0.40208075 -231.10372 -230.70164 + 7200 0.72 1018.1068 53.528417 -0.40711639 0.36671182 -231.06835 -230.70164 + 7400 0.74 1115.0342 78.62129 -0.41729373 0.53861776 -231.24026 -230.70164 + 7600 0.76 1329.4621 65.650574 -0.41928751 0.44975815 -231.1514 -230.70164 + 7800 0.78 1154.164 45.603278 -0.41263444 0.31241837 -231.01406 -230.70164 + 8000 0.8 1090.2959 62.148282 -0.40987933 0.42576469 -231.12741 -230.70164 + 8200 0.82 1303.4698 63.864431 -0.41301445 0.43752166 -231.13916 -230.70164 + 8400 0.84 1144.2181 52.222297 -0.41645089 0.35776387 -231.05941 -230.70164 + 8600 0.86 1005.3359 61.59129 -0.41282114 0.42194885 -231.12359 -230.70164 + 8800 0.88 1453.8465 70.876149 -0.41920851 0.48555745 -231.1872 -230.70164 + 9000 0.9 1325.9116 63.675151 -0.42450864 0.43622494 -231.13787 -230.70164 + 9200 0.92 1213.5738 58.297881 -0.42722791 0.3993864 -231.10103 -230.70164 + 9400 0.94 1227.437 57.375795 -0.44309693 0.39306939 -231.09471 -230.70164 + 9600 0.96 1192.79 65.822598 -0.44760999 0.45093664 -231.15258 -230.70164 + 9800 0.98 1231.5166 69.119896 -0.45335245 0.47352573 -231.17517 -230.70164 + 10000 1 1284.2809 66.166068 -0.45872955 0.45328969 -231.15493 -230.70164 +Loop time of 5.97474 on 1 procs for 10000 steps with 54 atoms + +Performance: 14.461 ns/day, 1.660 hours/ns, 1673.714 timesteps/s, 90.381 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.501 | 2.501 | 2.501 | 0.0 | 41.86 +Neigh | 0.016481 | 0.016481 | 0.016481 | 0.0 | 0.28 +Comm | 0.37576 | 0.37576 | 0.37576 | 0.0 | 6.29 +Output | 0.12311 | 0.12311 | 0.12311 | 0.0 | 2.06 +Modify | 2.9317 | 2.9317 | 2.9317 | 0.0 | 49.07 +Other | | 0.02661 | | | 0.45 + +Nlocal: 54 ave 54 max 54 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 777 ave 777 max 777 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1700 ave 1700 max 1700 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 3400 ave 3400 max 3400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3400 +Ave neighs/atom = 62.962963 +Neighbor list builds = 58 +Dangerous builds = 0 +# run 1 +Total wall time: 0:00:06 diff --git a/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_lattice b/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_lattice index a1f739fe543..e65aff510f3 100644 --- a/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_lattice +++ b/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_lattice @@ -49,4 +49,4 @@ variable tmag equal c_out_mag[6] thermo_style custom step time v_tmag temp v_emag ke pe etotal thermo 200 -run 200000 +run 20000 diff --git a/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_spin b/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_spin index 102f76a2a61..f88c2c51a26 100644 --- a/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_spin +++ b/examples/SPIN/test_problems/validation_nvt/in.spin.nvt_spin @@ -32,7 +32,7 @@ neighbor 0.1 bin neigh_modify every 10 check yes delay 20 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin 0.0 0.0 0.0 48279 +fix 2 all langevin 0.0 0.0 0.001 48279 fix 3 all langevin/spin 200.0 0.01 321 fix 4 all nve/spin lattice moving timestep 0.001 @@ -50,4 +50,4 @@ variable tmag equal c_out_mag[6] thermo_style custom step time v_tmag temp v_emag ke pe etotal thermo 200 -run 200000 +run 20000 diff --git a/examples/SPIN/test_problems/validation_nvt/log.11Mar25.spin.nvt_lattice.g++.1 b/examples/SPIN/test_problems/validation_nvt/log.11Mar25.spin.nvt_lattice.g++.1 new file mode 100644 index 00000000000..11ba5e8c1ec --- /dev/null +++ b/examples/SPIN/test_problems/validation_nvt/log.11Mar25.spin.nvt_lattice.g++.1 @@ -0,0 +1,240 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-169-g4246fab500) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# bcc iron in a 3d periodic box + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin +# atom_style spin/kk + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 3.0 0.0 3.0 0.0 3.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.5995 8.5995 8.5995) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 54 atoms + using lattice units in orthogonal box = (0 0 0) to (8.5995 8.5995 8.5995) + create_atoms CPU = 0.001 seconds + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin 2.2 0.0 0.0 1.0 +Setting atom values ... +WARNING: Set attribute spin is deprecated. Please use spin/atom instead. (src/set.cpp:268) + 54 settings made for spin +velocity all create 400 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.1 0.2171 1.841 +pair_coeff * * spin/neel neel 4.0 0.02 0.0 1.841 0.0 0.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin 200.0 200.0 0.1 48279 +fix 3 all langevin/spin 0.0 0.0 321 +fix 4 all nve/spin lattice moving +timestep 0.001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_tmag temp v_emag ke pe etotal +thermo 200 + +run 20000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042 + +@article{tranchida2018massively, +title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics}, +author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P}, +journal={Journal of Computational Physics}, +volume={372}, +pages={406--425}, +year={2018}, +publisher={Elsevier} +doi={10.1016/j.jcp.2018.06.042} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 10 steps, delay = 20 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.773367 + ghost atom cutoff = 5.773367 + binsize = 2.8866835, bins = 3 3 3 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on, cut 5.7733670002446 + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) pair spin/neel, perpetual, copy from (2) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 6.008 | 6.008 | 6.008 Mbytes + Step Time v_tmag Temp v_emag KinEng PotEng TotEng + 0 0 1.4336203e-31 400.01433 -22.021022 2.7404132 -253.14103 -250.40061 + 200 0.2 0.26275543 188.91786 -21.983513 1.2942362 -251.94911 -250.65488 + 400 0.4 0.56095049 204.95947 -21.977046 1.4041338 -251.914 -250.50987 + 600 0.6 0.81480981 203.28763 -21.98548 1.3926804 -251.88478 -250.4921 + 800 0.8 0.97590428 184.8694 -21.974142 1.266501 -251.73716 -250.47066 + 1000 1 1.1324742 184.65547 -21.986309 1.2650354 -252.03248 -250.76744 + 1200 1.2 1.5284342 207.55788 -21.974821 1.421935 -251.7769 -250.35497 + 1400 1.4 1.8310776 220.75396 -21.979994 1.5123385 -251.93989 -250.42755 + 1600 1.6 2.2057174 236.04272 -21.973951 1.6170785 -251.98625 -250.36917 + 1800 1.8 2.7760928 195.92697 -21.96808 1.3422541 -251.7495 -250.40725 + 2000 2 3.2171354 161.33811 -21.975129 1.1052932 -251.86337 -250.75808 + 2200 2.2 3.8284998 193.21861 -21.968067 1.3236997 -251.86609 -250.54239 + 2400 2.4 4.4109629 203.79368 -21.971813 1.3961472 -251.92264 -250.52649 + 2600 2.6 4.5056291 200.81431 -21.960649 1.3757362 -251.80976 -250.43403 + 2800 2.8 4.6221125 185.57027 -21.972664 1.2713025 -252.0384 -250.76709 + 3000 3 4.9059897 216.00877 -21.966875 1.4798302 -252.13406 -250.65423 + 3200 3.2 5.3958965 152.77626 -21.956779 1.0466377 -251.66 -250.61337 + 3400 3.4 5.9881406 170.70538 -21.964189 1.1694663 -251.9061 -250.73663 + 3600 3.6 6.134982 210.99981 -21.945137 1.4455149 -251.75025 -250.30474 + 3800 3.8 6.5940545 239.12527 -21.953159 1.6381964 -251.90813 -250.26993 + 4000 4 6.9355034 181.99614 -21.938591 1.2468169 -251.59724 -250.35043 + 4200 4.2 7.3712919 242.52183 -21.932318 1.6614656 -251.71104 -250.04957 + 4400 4.4 7.5924709 164.34328 -21.942361 1.1258809 -251.64032 -250.51444 + 4600 4.6 8.1833481 205.94973 -21.941491 1.4109179 -251.57627 -250.16536 + 4800 4.8 8.40416 169.96914 -21.945774 1.1644225 -251.87887 -250.71444 + 5000 5 8.4422416 189.79518 -21.94955 1.3002465 -251.80055 -250.50031 + 5200 5.2 8.3667008 195.86473 -21.934302 1.3418277 -251.64678 -250.30495 + 5400 5.4 8.7075519 204.82319 -21.947339 1.4032002 -251.85712 -250.45392 + 5600 5.6 8.6582399 191.25854 -21.933614 1.3102717 -251.51648 -250.2062 + 5800 5.8 8.896287 180.44446 -21.923523 1.2361867 -251.68003 -250.44384 + 6000 6 9.1379808 248.49596 -21.938845 1.7023931 -251.84502 -250.14263 + 6200 6.2 8.9724294 181.67979 -21.939567 1.2446497 -251.81639 -250.57174 + 6400 6.4 8.7735241 198.31668 -21.952115 1.3586255 -251.97841 -250.61979 + 6600 6.6 9.0394523 218.6735 -21.934717 1.4980857 -251.85133 -250.35325 + 6800 6.8 9.5779186 203.83536 -21.937873 1.3964328 -251.98448 -250.58804 + 7000 7 9.7893273 185.56096 -21.949319 1.2712387 -252.09057 -250.81934 + 7200 7.2 9.5292481 205.53224 -21.936466 1.4080577 -251.98037 -250.57231 + 7400 7.4 9.7369072 200.76528 -21.944609 1.3754003 -251.88128 -250.50588 + 7600 7.6 9.9385522 217.68239 -21.920768 1.4912959 -251.6169 -250.1256 + 7800 7.8 9.8656638 219.17274 -21.92302 1.5015059 -251.50189 -250.00039 + 8000 8 9.2380618 264.13229 -21.936112 1.8095143 -251.71532 -249.9058 + 8200 8.2 9.3384949 239.58029 -21.941834 1.6413137 -251.73551 -250.0942 + 8400 8.4 9.1684312 207.27974 -21.938426 1.4200295 -251.59062 -250.17059 + 8600 8.6 8.8407032 200.79452 -21.933328 1.3756006 -251.48006 -250.10446 + 8800 8.8 8.84683 218.44316 -21.949738 1.4965077 -251.92925 -250.43275 + 9000 9 9.0686442 216.06373 -21.942255 1.4802067 -251.79797 -250.31776 + 9200 9.2 9.2783597 187.56662 -21.93374 1.2849791 -251.87884 -250.59386 + 9400 9.4 9.2794158 203.78139 -21.955284 1.396063 -252.09328 -250.69722 + 9600 9.6 9.3563189 196.15871 -21.948544 1.3438417 -251.85685 -250.51301 + 9800 9.8 9.6458819 215.38334 -21.94895 1.4755455 -251.92219 -250.44665 + 10000 10 9.5073837 178.61601 -21.955281 1.2236604 -251.97306 -250.7494 + 10200 10.2 9.3510908 185.21136 -21.94749 1.2688437 -251.83233 -250.56349 + 10400 10.4 9.8171891 194.92192 -21.945394 1.3353687 -251.86067 -250.5253 + 10600 10.6 9.5996138 213.90302 -21.945461 1.4654042 -251.72508 -250.25968 + 10800 10.8 9.8602813 208.57912 -21.936736 1.4289312 -251.55778 -250.12885 + 11000 11 10.652287 202.88507 -21.933085 1.3899225 -251.69631 -250.30639 + 11200 11.2 10.413298 171.86972 -21.919711 1.1774429 -251.16232 -249.98488 + 11400 11.4 10.589727 179.33897 -21.927537 1.2286132 -251.65266 -250.42405 + 11600 11.6 11.099271 176.43012 -21.925025 1.2086853 -251.65796 -250.44927 + 11800 11.8 11.49558 216.78529 -21.935923 1.48515 -251.51958 -250.03443 + 12000 12 11.190687 206.45545 -21.941866 1.4143824 -251.55494 -250.14055 + 12200 12.2 11.372777 216.26373 -21.934028 1.4815769 -251.75482 -250.27324 + 12400 12.4 11.303952 218.67625 -21.928577 1.4981046 -251.73908 -250.24098 + 12600 12.6 11.065605 188.25083 -21.925979 1.2896665 -251.49808 -250.20841 + 12800 12.8 11.289265 209.423 -21.933529 1.4347125 -251.85142 -250.41671 + 13000 13 11.412931 148.86392 -21.93732 1.0198351 -251.88347 -250.86364 + 13200 13.2 11.677538 187.03356 -21.923919 1.2813272 -251.52124 -250.23991 + 13400 13.4 12.451801 237.44268 -21.93385 1.6266694 -251.70112 -250.07445 + 13600 13.6 12.981208 196.47947 -21.926751 1.3460391 -251.80509 -250.45905 + 13800 13.8 13.301789 191.61721 -21.921891 1.3127288 -251.85541 -250.54268 + 14000 14 13.726635 212.61693 -21.922086 1.4565934 -252.06804 -250.61145 + 14200 14.2 13.715662 197.51397 -21.915949 1.3531263 -251.71314 -250.36002 + 14400 14.4 13.340257 210.15601 -21.927197 1.4397342 -251.73271 -250.29297 + 14600 14.6 14.118672 175.1782 -21.923635 1.2001087 -251.54286 -250.34275 + 14800 14.8 14.52801 211.5541 -21.919371 1.4493122 -251.74119 -250.29188 + 15000 15 14.522566 207.59406 -21.919623 1.4221828 -251.74192 -250.31974 + 15200 15.2 15.1446 191.32404 -21.902291 1.3107204 -251.52754 -250.21682 + 15400 15.4 15.815481 160.35385 -21.918453 1.0985502 -251.75506 -250.65651 + 15600 15.6 16.942896 211.32891 -21.89554 1.4477695 -251.42064 -249.97287 + 15800 15.8 17.339057 213.03178 -21.903747 1.4594355 -251.5815 -250.12207 + 16000 16 17.610695 211.72009 -21.899083 1.4504494 -251.51043 -250.05998 + 16200 16.2 18.352293 236.99887 -21.9043 1.623629 -251.79466 -250.17103 + 16400 16.4 17.898896 208.62272 -21.904247 1.42923 -251.66653 -250.2373 + 16600 16.6 18.005606 169.07581 -21.910252 1.1583025 -251.84184 -250.68353 + 16800 16.8 18.884686 198.75251 -21.900417 1.3616113 -251.8573 -250.49569 + 17000 17 19.454235 182.70172 -21.904544 1.2516507 -251.66187 -250.41021 + 17200 17.2 19.497759 157.47203 -21.904461 1.0788075 -251.88582 -250.80701 + 17400 17.4 19.470705 215.43531 -21.887158 1.4759016 -251.82426 -250.34836 + 17600 17.6 19.553888 212.82066 -21.89372 1.4579892 -251.79955 -250.34157 + 17800 17.8 19.646117 236.85339 -21.8983 1.6226323 -251.75304 -250.13041 + 18000 18 20.205554 253.85283 -21.909061 1.7390919 -251.84228 -250.10319 + 18200 18.2 20.065135 233.11058 -21.882631 1.5969911 -251.54972 -249.95273 + 18400 18.4 20.76763 209.7018 -21.895306 1.4366225 -251.79971 -250.36309 + 18600 18.6 21.369833 214.39422 -21.882332 1.4687693 -251.53344 -250.06467 + 18800 18.8 21.939164 216.25928 -21.89097 1.4815464 -251.82112 -250.33958 + 19000 19 22.817363 215.27695 -21.882698 1.4748166 -251.82572 -250.3509 + 19200 19.2 23.705114 182.22745 -21.879076 1.2484016 -251.43044 -250.18204 + 19400 19.4 23.441248 222.83743 -21.879144 1.5266119 -251.76376 -250.23715 + 19600 19.6 23.435558 218.16026 -21.86114 1.4945696 -251.59729 -250.10272 + 19800 19.8 24.074607 222.78958 -21.87264 1.5262841 -251.7863 -250.26001 + 20000 20 23.618814 222.44332 -21.870985 1.5239119 -251.37299 -249.84908 +Loop time of 22.6158 on 1 procs for 20000 steps with 54 atoms + +Performance: 76.407 ns/day, 0.314 hours/ns, 884.338 timesteps/s, 47.754 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.9116 | 8.9116 | 8.9116 | 0.0 | 39.40 +Neigh | 0.26535 | 0.26535 | 0.26535 | 0.0 | 1.17 +Comm | 0.65637 | 0.65637 | 0.65637 | 0.0 | 2.90 +Output | 0.0036141 | 0.0036141 | 0.0036141 | 0.0 | 0.02 +Modify | 12.725 | 12.725 | 12.725 | 0.0 | 56.26 +Other | | 0.05425 | | | 0.24 + +Nlocal: 54 ave 54 max 54 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 632 ave 632 max 632 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1677 ave 1677 max 1677 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 3354 ave 3354 max 3354 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3354 +Ave neighs/atom = 62.111111 +Neighbor list builds = 1000 +Dangerous builds = 1000 +Total wall time: 0:00:22 diff --git a/examples/SPIN/test_problems/validation_nvt/log.11Mar25.spin.nvt_spin.g++.1 b/examples/SPIN/test_problems/validation_nvt/log.11Mar25.spin.nvt_spin.g++.1 new file mode 100644 index 00000000000..e8a14b259c1 --- /dev/null +++ b/examples/SPIN/test_problems/validation_nvt/log.11Mar25.spin.nvt_spin.g++.1 @@ -0,0 +1,241 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-169-g4246fab500) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# bcc iron in a 3d periodic box + +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style spin +# atom_style spin/kk + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 3.0 0.0 3.0 0.0 3.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.5995 8.5995 8.5995) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 54 atoms + using lattice units in orthogonal box = (0 0 0) to (8.5995 8.5995 8.5995) + create_atoms CPU = 0.001 seconds + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin 2.2 0.0 0.0 1.0 +Setting atom values ... +WARNING: Set attribute spin is deprecated. Please use spin/atom instead. (src/set.cpp:268) + 54 settings made for spin +velocity all create 0 4928459 rot yes dist gaussian + +# pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.1 0.2171 1.841 +pair_coeff * * spin/neel neel 4.0 0.02 0.0 1.841 0.0 0.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin 0.0 0.0 0.001 48279 +fix 3 all langevin/spin 200.0 0.01 321 +fix 4 all nve/spin lattice moving +timestep 0.001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_tmag temp v_emag ke pe etotal +thermo 200 + +run 20000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042 + +@article{tranchida2018massively, +title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin Dynamics and Molecular Dynamics}, +author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P}, +journal={Journal of Computational Physics}, +volume={372}, +pages={406--425}, +year={2018}, +publisher={Elsevier} +doi={10.1016/j.jcp.2018.06.042} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 10 steps, delay = 20 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.773367 + ghost atom cutoff = 5.773367 + binsize = 2.8866835, bins = 3 3 3 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on, cut 5.7733670002446 + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) pair spin/neel, perpetual, copy from (2) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 6.008 | 6.008 | 6.008 Mbytes + Step Time v_tmag Temp v_emag KinEng PotEng TotEng + 0 0 1.4336203e-31 0 -22.021022 0 -253.14103 -253.14103 + 200 0.2 185.03537 7.1508965e-05 -21.172867 4.8989274e-07 -252.29287 -252.29287 + 400 0.4 209.70221 8.8414079e-05 -21.060203 6.0570608e-07 -252.1802 -252.1802 + 600 0.6 185.48899 0.00010245242 -21.112413 7.0187977e-07 -252.23241 -252.23241 + 800 0.8 223.05275 8.1457051e-05 -21.018423 5.5804496e-07 -252.13842 -252.13842 + 1000 1 213.0164 8.9515898e-05 -21.048926 6.1325441e-07 -252.16892 -252.16892 + 1200 1.2 246.36673 0.0001154676 -20.930718 7.9104402e-07 -252.05072 -252.05072 + 1400 1.4 196.53774 6.2911172e-05 -21.154732 4.3099109e-07 -252.27473 -252.27473 + 1600 1.6 182.01716 0.00010355261 -21.16282 7.0941692e-07 -252.28282 -252.28282 + 1800 1.8 210.96677 8.7541641e-05 -21.088701 5.997292e-07 -252.2087 -252.2087 + 2000 2 253.99717 0.00010826381 -20.86351 7.416924e-07 -251.98351 -251.98351 + 2200 2.2 216.1501 9.6113637e-05 -21.030784 6.5845412e-07 -252.15078 -252.15078 + 2400 2.4 223.43699 8.5950374e-05 -21.009537 5.8882776e-07 -252.12954 -252.12954 + 2600 2.6 218.14727 0.00010110952 -20.970036 6.9267987e-07 -252.09004 -252.09004 + 2800 2.8 232.40923 0.00011013217 -20.973661 7.5449212e-07 -252.09366 -252.09366 + 3000 3 237.03942 0.0001227047 -20.923005 8.4062388e-07 -252.043 -252.043 + 3200 3.2 193.18057 6.4453691e-05 -21.192632 4.4155855e-07 -252.31263 -252.31263 + 3400 3.4 215.89559 0.00010926778 -20.99777 7.4857038e-07 -252.11777 -252.11777 + 3600 3.6 166.54235 7.286928e-05 -21.241556 4.9921196e-07 -252.36156 -252.36156 + 3800 3.8 159.38579 5.7560855e-05 -21.290065 3.9433719e-07 -252.41007 -252.41007 + 4000 4 170.59358 7.7217892e-05 -21.234059 5.2900339e-07 -252.35406 -252.35406 + 4200 4.2 215.77287 8.7497504e-05 -21.031438 5.9942683e-07 -252.15144 -252.15144 + 4400 4.4 197.99439 8.3188835e-05 -21.136708 5.6990905e-07 -252.25671 -252.25671 + 4600 4.6 225.89271 0.00015400081 -20.963516 1.0550269e-06 -252.08352 -252.08352 + 4800 4.8 202.99311 0.00014034452 -21.013112 9.614705e-07 -252.13311 -252.13311 + 5000 5 213.82643 0.00011505981 -21.058401 7.8825036e-07 -252.1784 -252.1784 + 5200 5.2 185.50349 8.6160092e-05 -21.172207 5.902645e-07 -252.29221 -252.29221 + 5400 5.4 201.98179 0.00010791717 -21.096481 7.3931764e-07 -252.21648 -252.21648 + 5600 5.6 171.20549 6.8869235e-05 -21.197869 4.718085e-07 -252.31787 -252.31787 + 5800 5.8 227.95465 0.00012603913 -21.009323 8.6346729e-07 -252.12932 -252.12932 + 6000 6 200.21111 0.00010449734 -21.110701 7.1588912e-07 -252.2307 -252.2307 + 6200 6.2 160.58077 7.2836942e-05 -21.267151 4.9899042e-07 -252.38715 -252.38715 + 6400 6.4 200.05407 9.0509705e-05 -21.073988 6.2006277e-07 -252.19399 -252.19399 + 6600 6.6 190.65275 0.0001033421 -21.158207 7.0797478e-07 -252.27821 -252.27821 + 6800 6.8 228.26898 0.00014786596 -20.911618 1.0129983e-06 -252.03162 -252.03162 + 7000 7 181.38559 7.164051e-05 -21.178965 4.9079392e-07 -252.29897 -252.29897 + 7200 7.2 206.68689 0.00014900154 -20.996098 1.0207779e-06 -252.1161 -252.1161 + 7400 7.4 192.31745 7.9639216e-05 -21.152927 5.4559136e-07 -252.27293 -252.27293 + 7600 7.6 190.74433 8.1341909e-05 -21.140079 5.5725615e-07 -252.26008 -252.26008 + 7800 7.8 174.0955 6.4367878e-05 -21.239195 4.4097067e-07 -252.3592 -252.35919 + 8000 8 160.00011 0.00012761576 -21.159302 8.7426845e-07 -252.2793 -252.2793 + 8200 8.2 210.43151 0.00014479042 -21.034928 9.9192846e-07 -252.15493 -252.15493 + 8400 8.4 234.76455 0.00017824488 -20.929712 1.2211178e-06 -252.04971 -252.04971 + 8600 8.6 186.41675 8.9522862e-05 -21.152624 6.1330212e-07 -252.27262 -252.27262 + 8800 8.8 182.51437 8.1196096e-05 -21.169538 5.5625721e-07 -252.28954 -252.28954 + 9000 9 205.7602 8.1712224e-05 -21.069704 5.597931e-07 -252.1897 -252.1897 + 9200 9.2 169.12461 4.5311332e-05 -21.260803 3.1041832e-07 -252.3808 -252.3808 + 9400 9.4 226.30809 0.00011391282 -20.976322 7.8039252e-07 -252.09632 -252.09632 + 9600 9.6 167.17205 9.1023114e-05 -21.226931 6.2358003e-07 -252.34693 -252.34693 + 9800 9.8 204.63476 0.00010727562 -21.045363 7.3492253e-07 -252.16536 -252.16536 + 10000 10 236.18563 8.998006e-05 -20.973452 6.1643429e-07 -252.09345 -252.09345 + 10200 10.2 194.32863 7.2352023e-05 -21.144235 4.9566835e-07 -252.26424 -252.26424 + 10400 10.4 212.89479 0.00011913313 -21.041706 8.1615576e-07 -252.16171 -252.1617 + 10600 10.6 215.20168 9.7714692e-05 -21.032571 6.6942261e-07 -252.15257 -252.15257 + 10800 10.8 297.63322 0.00013498385 -20.721355 9.2474566e-07 -251.84135 -251.84135 + 11000 11 221.40055 0.00010205784 -21.051231 6.9917662e-07 -252.17123 -252.17123 + 11200 11.2 242.39307 0.00013617253 -20.890742 9.3288909e-07 -252.01074 -252.01074 + 11400 11.4 165.26613 7.2237463e-05 -21.24741 4.9488352e-07 -252.36741 -252.36741 + 11600 11.6 216.24435 8.1150764e-05 -21.036156 5.5594665e-07 -252.15616 -252.15616 + 11800 11.8 183.53912 0.00010117662 -21.186918 6.9313953e-07 -252.30692 -252.30692 + 12000 12 220.44994 9.647801e-05 -21.023611 6.6095036e-07 -252.14361 -252.14361 + 12200 12.2 225.17986 9.472867e-05 -21.009823 6.48966e-07 -252.12982 -252.12982 + 12400 12.4 216.68616 8.9352492e-05 -21.025818 6.1213495e-07 -252.14582 -252.14582 + 12600 12.6 179.65027 6.5355297e-05 -21.199208 4.4773526e-07 -252.31921 -252.31921 + 12800 12.8 210.22912 7.5167585e-05 -21.071447 5.1495716e-07 -252.19145 -252.19145 + 13000 13 157.423 9.2895323e-05 -21.250615 6.3640614e-07 -252.37062 -252.37061 + 13200 13.2 204.52025 0.00012645764 -21.049044 8.6633447e-07 -252.16904 -252.16904 + 13400 13.4 198.28053 0.00012118522 -21.066084 8.3021421e-07 -252.18609 -252.18608 + 13600 13.6 237.99318 8.644348e-05 -20.978488 5.9220593e-07 -252.09849 -252.09849 + 13800 13.8 222.81023 0.00015789536 -20.951387 1.0817076e-06 -252.07139 -252.07139 + 14000 14 218.31245 0.00011842157 -21.008674 8.1128101e-07 -252.12867 -252.12867 + 14200 14.2 197.5018 0.00011399102 -21.081911 7.8092826e-07 -252.20191 -252.20191 + 14400 14.4 228.11014 0.00015934606 -20.963235 1.091646e-06 -252.08323 -252.08323 + 14600 14.6 216.45102 9.6033576e-05 -21.034352 6.5790564e-07 -252.15435 -252.15435 + 14800 14.8 205.97376 0.00014278574 -21.018847 9.7819479e-07 -252.13885 -252.13885 + 15000 15 230.09259 0.00012803086 -20.986446 8.7711221e-07 -252.10645 -252.10644 + 15200 15.2 248.21379 0.0001784321 -20.84502 1.2224004e-06 -251.96502 -251.96502 + 15400 15.4 223.07119 0.00013057001 -20.984451 8.9450744e-07 -252.10445 -252.10445 + 15600 15.6 194.42126 8.4530618e-05 -21.127055 5.7910131e-07 -252.24705 -252.24705 + 15800 15.8 207.23453 0.00013807606 -21.035173 9.4592974e-07 -252.15517 -252.15517 + 16000 16 175.93234 8.2440767e-05 -21.208299 5.6478419e-07 -252.3283 -252.3283 + 16200 16.2 225.63746 7.4767651e-05 -21.012845 5.1221731e-07 -252.13285 -252.13284 + 16400 16.4 149.12667 6.624179e-05 -21.331981 4.5380844e-07 -252.45198 -252.45198 + 16600 16.6 211.41275 0.00012606898 -21.042094 8.6367183e-07 -252.16209 -252.16209 + 16800 16.8 199.88466 8.2345231e-05 -21.116203 5.641297e-07 -252.2362 -252.2362 + 17000 17 212.37144 0.00010445794 -21.041826 7.1561919e-07 -252.16183 -252.16183 + 17200 17.2 160.83603 5.4109632e-05 -21.294207 3.706936e-07 -252.41421 -252.41421 + 17400 17.4 254.84209 0.00013687967 -20.886397 9.3773358e-07 -252.0064 -252.0064 + 17600 17.6 237.6091 0.00012462019 -20.958967 8.5374644e-07 -252.07897 -252.07897 + 17800 17.8 194.26242 7.0286952e-05 -21.145006 4.8152099e-07 -252.26501 -252.26501 + 18000 18 175.14964 6.1470052e-05 -21.239458 4.2111827e-07 -252.35946 -252.35946 + 18200 18.2 181.99258 7.2295849e-05 -21.195184 4.9528351e-07 -252.31519 -252.31519 + 18400 18.4 197.11115 9.9207898e-05 -21.116471 6.7965225e-07 -252.23647 -252.23647 + 18600 18.6 211.2814 8.4543325e-05 -21.074729 5.7918837e-07 -252.19473 -252.19473 + 18800 18.8 198.62813 9.4052117e-05 -21.097909 6.4433109e-07 -252.21791 -252.21791 + 19000 19 226.11003 0.00013827389 -20.951669 9.4728506e-07 -252.07167 -252.07167 + 19200 19.2 233.61049 0.00013363448 -20.917911 9.1550145e-07 -252.03791 -252.03791 + 19400 19.4 182.94749 9.0400181e-05 -21.139686 6.1931245e-07 -252.25969 -252.25968 + 19600 19.6 155.99677 5.9871119e-05 -21.282519 4.1016433e-07 -252.40252 -252.40252 + 19800 19.8 179.57217 8.5624245e-05 -21.193447 5.8659353e-07 -252.31345 -252.31345 + 20000 20 243.60222 0.00015451915 -20.911769 1.0585779e-06 -252.03177 -252.03177 +Loop time of 21.9748 on 1 procs for 20000 steps with 54 atoms + +Performance: 78.636 ns/day, 0.305 hours/ns, 910.134 timesteps/s, 49.147 katom-step/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.1863 | 8.1863 | 8.1863 | 0.0 | 37.25 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.77445 | 0.77445 | 0.77445 | 0.0 | 3.52 +Output | 0.0037256 | 0.0037256 | 0.0037256 | 0.0 | 0.02 +Modify | 12.954 | 12.954 | 12.954 | 0.0 | 58.95 +Other | | 0.05601 | | | 0.25 + +Nlocal: 54 ave 54 max 54 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 801 ave 801 max 801 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1728 ave 1728 max 1728 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 3456 ave 3456 max 3456 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3456 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:22 diff --git a/examples/bpm/plasticity/in.bpm.plasticity b/examples/bpm/plasticity/in.bpm.plasticity new file mode 100644 index 00000000000..4cf8f277a81 --- /dev/null +++ b/examples/bpm/plasticity/in.bpm.plasticity @@ -0,0 +1,103 @@ +# Load then unload four cantilevers with different plastic yield strains +# model from DOI: 10.1016/j.powtec.2024.120563 + +units lj +dimension 3 +boundary p s s +atom_style bond +special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0 +newton on off +comm_modify vel yes cutoff 2.6 +lattice fcc 1.41 +region box block 0 20 -1 41 -5 5 units box +create_box 4 box bond/types 4 extra/bond/per/atom 20 extra/special/per/atom 50 +mass * 1.0 + +# Create initial disordered geometry somewhat near jamming + +region cantilever block 3.0 12.0 0 40 -2.5 2.5 units box +region cantileverw block 2.0 13.0 -1 41 -3.5 3.5 units box +create_atoms 1 region cantilever + +velocity all create 0.1 345910 + +pair_style bpm/spring +pair_coeff * * 1.0 1.0 1.0 + +fix 1 all nve +fix wtemp all wall/region cantileverw harmonic 1.0 1.0 1.0 + +thermo_style custom step ke pe pxx pyy pzz +thermo 100 + +timestep 0.1 +run 20000 +unfix wtemp + +# Replicate cylinder and add bonds + +replicate 4 1 1 + +region r1 block 0.0 20.0 EDGE EDGE EDGE EDGE side in units box +region r2 block 20.0 40.0 EDGE EDGE EDGE EDGE side in units box +region r3 block 40.0 60.0 EDGE EDGE EDGE EDGE side in units box +region r4 block 60.0 80.0 EDGE EDGE EDGE EDGE side in units box + +group c1 region r1 +group c2 region r2 +group c3 region r3 +group c4 region r4 + +set group c2 type 2 +set group c3 type 3 +set group c4 type 4 + +velocity all set 0.0 0.0 0.0 +neighbor 1.0 bin + +create_bonds many c1 c1 1 0.0 1.5 +create_bonds many c2 c2 2 0.0 1.5 +create_bonds many c3 c3 3 0.0 1.5 +create_bonds many c4 c4 4 0.0 1.5 + +neighbor 0.3 bin +special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 + +bond_style bpm/spring/plastic break no smooth no +bond_coeff 1 1.0 0 1.0 1.0 +bond_coeff 2 1.0 0 1.0 0.022 +bond_coeff 3 1.0 0 1.0 0.0185 +bond_coeff 4 1.0 0 1.0 0.017 + +# apply load + +region anchor block EDGE EDGE EDGE 2.0 EDGE EDGE units box +region load block EDGE EDGE 38.0 EDGE EDGE EDGE units box +group anchor region anchor +group load region load + +variable fload equal ramp(0.0,-0.0005) +fix 2 anchor setforce 0.0 0.0 0.0 +fix 3 load addforce 0.0 0.0 v_fload +fix 4 all viscous 0.0016 + +compute zmin1 c1 reduce min z +compute zmin2 c2 reduce min z +compute zmin3 c3 reduce min z +compute zmin4 c4 reduce min z + +thermo_style custom step ke c_zmin1 c_zmin2 c_zmin3 c_zmin4 +#dump 1 all custom 1000 atomDump id type x y z + +run 30000 + +# hold load + +unfix 3 +fix 3 load addforce 0.0 0.0 -0.0005 +run 50000 + +# remove load + +unfix 3 +run 60000 diff --git a/examples/bpm/plasticity/log.19Nov2024.bpm.plasticity.g++.1 b/examples/bpm/plasticity/log.19Nov2024.bpm.plasticity.g++.1 new file mode 100644 index 00000000000..e51437b5858 --- /dev/null +++ b/examples/bpm/plasticity/log.19Nov2024.bpm.plasticity.g++.1 @@ -0,0 +1,2024 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1034-ged627579f6-modified) +# Load then unload four cantilevers with different plastic yield strains +# model from DOI: 10.1016/j.powtec.2024.120563 + +units lj +dimension 3 +boundary p s s +atom_style bond +special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0 +newton on off +comm_modify vel yes cutoff 2.6 +lattice fcc 1.41 +Lattice spacing in x,y,z = 1.4156209 1.4156209 1.4156209 +region box block 0 20 -1 41 -5 5 units box +create_box 4 box bond/types 4 extra/bond/per/atom 20 extra/special/per/atom 50 +Created orthogonal box = (0 -1 -5) to (20 41 5) + 1 by 1 by 1 MPI processor grid +mass * 1.0 + +# Create initial disordered geometry somewhat near jamming + +region cantilever block 3.0 12.0 0 40 -2.5 2.5 units box +region cantileverw block 2.0 13.0 -1 41 -3.5 3.5 units box +create_atoms 1 region cantilever +Created 2394 atoms + using lattice units in orthogonal box = (0 -1.0042 -5.001) to (20 41.0042 5.001) + create_atoms CPU = 0.001 seconds + +velocity all create 0.1 345910 + +pair_style bpm/spring +pair_coeff * * 1.0 1.0 1.0 + +fix 1 all nve +fix wtemp all wall/region cantileverw harmonic 1.0 1.0 1.0 + +thermo_style custom step ke pe pxx pyy pzz +thermo 100 + +timestep 0.1 +run 20000 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.3 + ghost atom cutoff = 2.6 + binsize = 0.65, bins = 31 65 16 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair bpm/spring, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.752 | 9.752 | 9.752 Mbytes + Step KinEng PotEng Pxx Pyy Pzz + 0 0.14993734 0 0.071514461 0.070121562 0.071454556 + 100 0.0066788839 0.0029982274 0.016637041 0.016868542 0.015823802 + 200 0.0019715508 0.00071490141 0.007843495 0.0076223765 0.0067662021 + 300 0.00087217257 0.00026043228 0.003985349 0.004259066 0.0040664397 + 400 0.00050307484 0.00011882009 0.0024899485 0.0025393633 0.0024477801 + 500 0.00033241763 6.5955939e-05 0.0016895447 0.0018048761 0.0017308071 + 600 0.00023663671 4.4828066e-05 0.0013515511 0.001353668 0.0013208904 + 700 0.0001837694 2.7185024e-05 0.00094852029 0.0010286312 0.00099370739 + 800 0.00014655165 1.8873405e-05 0.00075979673 0.0008230931 0.00075345331 + 900 0.00012145909 1.4344012e-05 0.00060702604 0.00068683252 0.00061213385 + 1000 0.00010239299 1.2153676e-05 0.00055078741 0.00060838425 0.00054159268 + 1100 8.8075366e-05 9.9954299e-06 0.00045915185 0.00057179945 0.00047014896 + 1200 7.8336822e-05 7.4598572e-06 0.00038286385 0.000423282 0.00040077777 + 1300 6.8617848e-05 7.4071518e-06 0.00038962894 0.00045042653 0.00042176853 + 1400 6.1816066e-05 5.7757188e-06 0.00035626235 0.00037452754 0.00033148835 + 1500 5.5158763e-05 5.3010672e-06 0.00032659745 0.00035059437 0.0003143055 + 1600 5.0680523e-05 4.4203877e-06 0.00027420802 0.00032194903 0.00030193132 + 1700 4.6020086e-05 4.0228214e-06 0.00026909527 0.00029969818 0.00027492066 + 1800 4.1968387e-05 3.9751303e-06 0.00027184181 0.00028203292 0.00026747334 + 1900 3.8741903e-05 3.5539155e-06 0.00024183418 0.00026550737 0.00025356968 + 2000 3.6204768e-05 2.9462894e-06 0.00022277001 0.00025408288 0.0002123446 + 2100 3.3266509e-05 2.8028832e-06 0.00021917117 0.00024069099 0.00020369452 + 2200 3.102664e-05 2.6085678e-06 0.0001882006 0.00023685724 0.00019134947 + 2300 2.903812e-05 2.3143895e-06 0.0001749797 0.00021704715 0.00019021214 + 2400 2.7141792e-05 2.1848123e-06 0.00018014226 0.00020933228 0.00017930569 + 2500 2.5612882e-05 1.8545406e-06 0.00017807794 0.00016882959 0.0001750063 + 2600 2.4068378e-05 1.7104525e-06 0.00015853683 0.000178264 0.00015848288 + 2700 2.2573196e-05 1.7771307e-06 0.00015577573 0.00017747772 0.00016654472 + 2800 2.1422175e-05 1.4847142e-06 0.00014322637 0.00013897114 0.00014490629 + 2900 2.0433268e-05 1.3514585e-06 0.00012745407 0.00014678277 0.000135221 + 3000 1.9204132e-05 1.3849721e-06 0.00012986068 0.00015084177 0.00014142185 + 3100 1.8212704e-05 1.2748732e-06 0.00013317833 0.00014368027 0.00013451894 + 3200 1.7326097e-05 1.3213286e-06 0.00012777819 0.00014793494 0.00012886678 + 3300 1.6615969e-05 1.1158927e-06 0.00011223033 0.00012323335 0.0001210878 + 3400 1.5855041e-05 1.1229014e-06 0.00011468711 0.00013243589 0.00012051018 + 3500 1.532374e-05 8.888678e-07 0.00010638549 0.00011430069 0.00010089698 + 3600 1.467535e-05 8.7654654e-07 8.8094885e-05 0.00011642682 0.00010671988 + 3700 1.4062105e-05 8.1807269e-07 9.4265348e-05 0.0001161673 9.3404926e-05 + 3800 1.3552196e-05 8.3487647e-07 8.6030873e-05 0.00011280194 0.0001010521 + 3900 1.3022591e-05 7.9989391e-07 0.00010119027 0.00010258667 9.1434393e-05 + 4000 1.2525445e-05 8.1520281e-07 9.5211467e-05 0.00010785495 9.97298e-05 + 4100 1.2181734e-05 6.4410557e-07 9.4373715e-05 8.9279858e-05 7.9893316e-05 + 4200 1.1704251e-05 7.0450874e-07 8.0872404e-05 9.4334475e-05 8.8302993e-05 + 4300 1.1280286e-05 7.1408139e-07 9.1119222e-05 8.5870034e-05 8.8445587e-05 + 4400 1.1016643e-05 6.0873467e-07 7.9024773e-05 8.1967988e-05 8.5977338e-05 + 4500 1.0668349e-05 5.8516931e-07 7.8294095e-05 8.0043527e-05 8.4715888e-05 + 4600 1.0331041e-05 5.7376843e-07 7.5679063e-05 8.2398328e-05 7.4278168e-05 + 4700 1.0004816e-05 5.4597537e-07 7.2607537e-05 7.7956907e-05 6.9095147e-05 + 4800 9.7594591e-06 5.2681078e-07 7.6737892e-05 6.79129e-05 7.2013864e-05 + 4900 9.4372215e-06 5.108678e-07 7.1926492e-05 7.6336467e-05 7.2404427e-05 + 5000 9.2301398e-06 4.9943356e-07 6.9272822e-05 7.4437007e-05 6.8591392e-05 + 5100 8.9087719e-06 5.0137676e-07 7.1953364e-05 7.0112306e-05 7.1894235e-05 + 5200 8.6733384e-06 4.6530133e-07 5.9160431e-05 7.2957759e-05 6.7731265e-05 + 5300 8.5237067e-06 4.0166784e-07 5.6976938e-05 6.4780167e-05 6.2493655e-05 + 5400 8.2585748e-06 3.9144457e-07 5.6287251e-05 6.5281415e-05 6.4678701e-05 + 5500 8.1089159e-06 3.5903718e-07 6.2738749e-05 5.8042636e-05 5.1954549e-05 + 5600 7.8605737e-06 3.9176106e-07 6.1198736e-05 6.5959291e-05 5.8081374e-05 + 5700 7.6788462e-06 3.8505614e-07 5.5766462e-05 6.4100303e-05 6.0012403e-05 + 5800 7.5163424e-06 3.4531571e-07 5.326349e-05 6.1833688e-05 4.8218455e-05 + 5900 7.3552892e-06 3.1726542e-07 5.2593444e-05 5.3015093e-05 5.2366381e-05 + 6000 7.1550139e-06 3.188599e-07 4.7713401e-05 5.6322276e-05 5.2424598e-05 + 6100 7.0361757e-06 3.0641052e-07 4.7286992e-05 5.8028248e-05 5.2063931e-05 + 6200 6.8801441e-06 2.7974487e-07 5.3580486e-05 4.6047586e-05 4.7327222e-05 + 6300 6.6802143e-06 3.3499395e-07 5.8400669e-05 5.5627535e-05 4.7978034e-05 + 6400 6.5789434e-06 2.8602311e-07 5.0198228e-05 5.5844532e-05 4.877662e-05 + 6500 6.4436475e-06 2.6008325e-07 4.7602086e-05 4.4486849e-05 4.6404674e-05 + 6600 6.2843629e-06 2.7832981e-07 4.7074622e-05 4.6606369e-05 4.9936757e-05 + 6700 6.1703075e-06 2.8089174e-07 4.7083973e-05 4.6575052e-05 5.0006622e-05 + 6800 6.0794707e-06 2.5065496e-07 4.3818817e-05 4.8409259e-05 3.8917908e-05 + 6900 5.9095362e-06 2.8634305e-07 5.2986415e-05 4.8027488e-05 5.1770643e-05 + 7000 5.8364704e-06 2.4891212e-07 4.3004439e-05 4.6236407e-05 4.203024e-05 + 7100 5.676111e-06 2.8000071e-07 4.2647162e-05 5.4717075e-05 4.5375773e-05 + 7200 5.6485498e-06 2.0372933e-07 3.7420101e-05 4.5276234e-05 3.716119e-05 + 7300 5.4828422e-06 2.3962736e-07 4.4493988e-05 4.3446503e-05 4.673755e-05 + 7400 5.3980604e-06 2.3856758e-07 4.0222008e-05 4.6533781e-05 4.3072176e-05 + 7500 5.3006008e-06 2.2358346e-07 4.0025366e-05 3.6897725e-05 4.4834626e-05 + 7600 5.197958e-06 2.3660321e-07 4.0784719e-05 4.4961031e-05 4.2087955e-05 + 7700 5.1806799e-06 1.7718602e-07 3.2411759e-05 3.9110371e-05 3.8802708e-05 + 7800 5.0962887e-06 1.7412195e-07 3.6552483e-05 3.5361276e-05 3.2904976e-05 + 7900 4.9703998e-06 2.1337014e-07 4.3936409e-05 4.0886722e-05 3.9732939e-05 + 8000 4.9053377e-06 1.7953438e-07 3.7608294e-05 3.4731494e-05 3.6081071e-05 + 8100 4.8171492e-06 1.9697727e-07 3.3678657e-05 4.1808664e-05 4.1007093e-05 + 8200 4.7721132e-06 1.7544811e-07 3.4665105e-05 3.2777884e-05 3.774731e-05 + 8300 4.708456e-06 1.6203898e-07 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3.1303396e-05 2.8986697e-05 3.3906299e-05 + 9700 3.9202642e-06 1.1265772e-07 2.6904853e-05 2.9419644e-05 2.3388387e-05 + 9800 3.8563029e-06 1.4201267e-07 2.9742419e-05 3.0333264e-05 2.8597551e-05 + 9900 3.8407551e-06 1.0925008e-07 2.4813089e-05 2.518408e-05 2.5132946e-05 + 10000 3.8031732e-06 1.0429945e-07 2.4587006e-05 2.4160366e-05 2.2475372e-05 + 10100 3.7403802e-06 1.188634e-07 2.621425e-05 2.747381e-05 2.7423478e-05 + 10200 3.6933569e-06 1.177636e-07 2.3506114e-05 3.0373875e-05 2.7330288e-05 + 10300 3.6359757e-06 1.3540565e-07 2.4720627e-05 3.1264106e-05 3.0431809e-05 + 10400 3.6158282e-06 1.1027073e-07 2.6627036e-05 2.5041131e-05 2.3909283e-05 + 10500 3.5857824e-06 1.0049365e-07 2.5306577e-05 2.7251152e-05 2.1635787e-05 + 10600 3.5260536e-06 1.1579533e-07 2.581535e-05 2.7130923e-05 2.4935895e-05 + 10700 3.5024547e-06 1.0954559e-07 2.5027035e-05 2.8379233e-05 2.2447535e-05 + 10800 3.4853309e-06 9.4720082e-08 2.2724388e-05 2.0056563e-05 2.3309701e-05 + 10900 3.4396529e-06 1.0829632e-07 2.5958339e-05 2.6491256e-05 2.1617336e-05 + 11000 3.3987023e-06 9.7092727e-08 2.2470175e-05 2.2846816e-05 2.091066e-05 + 11100 3.3606128e-06 9.8398405e-08 2.2648156e-05 2.4731296e-05 2.0418175e-05 + 11200 3.3396876e-06 7.6470057e-08 1.9873816e-05 1.9797248e-05 1.9115439e-05 + 11300 3.3041431e-06 9.3155692e-08 2.3746612e-05 2.3286585e-05 1.93667e-05 + 11400 3.2797866e-06 9.0584145e-08 2.1717142e-05 2.5320734e-05 2.118408e-05 + 11500 3.2454003e-06 8.5422835e-08 2.2434639e-05 1.920118e-05 2.0617104e-05 + 11600 3.1819911e-06 1.1244129e-07 1.791276e-05 2.6915583e-05 2.355823e-05 + 11700 3.1635572e-06 1.0031236e-07 2.2122734e-05 2.3651576e-05 2.2707601e-05 + 11800 3.1420932e-06 8.9733842e-08 2.0691568e-05 2.1346189e-05 2.3543388e-05 + 11900 3.1066705e-06 9.1501672e-08 2.0236573e-05 2.2932414e-05 1.9990374e-05 + 12000 3.0745943e-06 8.9277079e-08 2.0150526e-05 2.2352883e-05 1.8398403e-05 + 12100 3.0733981e-06 7.4616245e-08 1.9385797e-05 1.7454795e-05 1.9264248e-05 + 12200 3.0257929e-06 9.2174543e-08 1.869441e-05 2.4202442e-05 2.2015e-05 + 12300 3.0234068e-06 6.5090899e-08 1.767132e-05 1.9462735e-05 1.6725567e-05 + 12400 3.0027086e-06 6.2193553e-08 1.4880016e-05 2.0662066e-05 1.8614087e-05 + 12500 2.9319141e-06 1.0097547e-07 2.1488942e-05 2.1615501e-05 2.148531e-05 + 12600 2.9289151e-06 7.6302482e-08 1.7692348e-05 1.8642681e-05 1.7425701e-05 + 12700 2.90702e-06 7.6215717e-08 1.9509559e-05 1.8415327e-05 2.2776532e-05 + 12800 2.8758381e-06 7.9105433e-08 1.8521166e-05 2.0454146e-05 2.0370962e-05 + 12900 2.8317602e-06 9.1385197e-08 2.0335336e-05 2.4975614e-05 2.0240701e-05 + 13000 2.8410057e-06 6.0044423e-08 1.629434e-05 1.823554e-05 1.511721e-05 + 13100 2.782039e-06 8.4410675e-08 2.0919093e-05 2.0809882e-05 1.8657917e-05 + 13200 2.791875e-06 5.337143e-08 1.5825524e-05 1.9356399e-05 1.2911019e-05 + 13300 2.7487173e-06 7.6547916e-08 1.962803e-05 1.8981737e-05 2.0142921e-05 + 13400 2.7299962e-06 6.7372367e-08 1.7153528e-05 1.8103989e-05 1.7732609e-05 + 13500 2.7057441e-06 7.2429583e-08 1.9019906e-05 1.9691015e-05 1.9578145e-05 + 13600 2.6778573e-06 8.0573212e-08 1.8433433e-05 2.0729038e-05 2.0267435e-05 + 13700 2.6826077e-06 4.4511734e-08 1.3084576e-05 1.5000823e-05 1.3750559e-05 + 13800 2.647424e-06 5.9574367e-08 1.4631775e-05 1.4306273e-05 1.7157491e-05 + 13900 2.6110162e-06 7.4881186e-08 1.7818332e-05 2.148169e-05 1.7463563e-05 + 14000 2.6014529e-06 6.3294079e-08 1.5635773e-05 1.7333417e-05 1.6871959e-05 + 14100 2.5707329e-06 7.3706564e-08 1.691795e-05 2.2276988e-05 1.7435609e-05 + 14200 2.5693783e-06 5.5754478e-08 1.6045272e-05 1.5266604e-05 1.6872656e-05 + 14300 2.543378e-06 5.6841288e-08 1.7342484e-05 1.6861913e-05 1.5333195e-05 + 14400 2.5180009e-06 6.7438588e-08 1.7569821e-05 1.8124358e-05 1.8789645e-05 + 14500 2.505371e-06 5.8372098e-08 1.5370256e-05 1.7944439e-05 1.3727925e-05 + 14600 2.50052e-06 5.2960357e-08 1.2874059e-05 1.6976938e-05 1.5523433e-05 + 14700 2.4677314e-06 5.6098859e-08 1.5234684e-05 1.4810739e-05 1.6137648e-05 + 14800 2.4431342e-06 6.9542809e-08 1.7307233e-05 1.675592e-05 1.8785122e-05 + 14900 2.4217996e-06 6.5392872e-08 1.8214833e-05 1.7872976e-05 1.6079527e-05 + 15000 2.4223306e-06 4.8254257e-08 1.6243518e-05 1.3430592e-05 1.4053815e-05 + 15100 2.3971545e-06 5.8012806e-08 1.5024579e-05 1.5105347e-05 1.3560674e-05 + 15200 2.3734628e-06 5.4310001e-08 1.3063191e-05 1.5414145e-05 1.5458277e-05 + 15300 2.3523286e-06 6.1640634e-08 1.7876627e-05 1.6249813e-05 1.687417e-05 + 15400 2.3489693e-06 4.7278336e-08 1.2011731e-05 1.2230688e-05 1.678822e-05 + 15500 2.3284108e-06 5.2715812e-08 1.3176372e-05 1.6503583e-05 1.3955123e-05 + 15600 2.2947375e-06 6.7465869e-08 1.5326712e-05 1.9881502e-05 1.6487331e-05 + 15700 2.3019796e-06 4.8005103e-08 1.4590446e-05 1.4276946e-05 1.4055723e-05 + 15800 2.2826912e-06 4.9641879e-08 1.3481867e-05 1.6276418e-05 1.3419255e-05 + 15900 2.2583072e-06 5.4614844e-08 1.7382114e-05 1.604672e-05 1.4741544e-05 + 16000 2.2430797e-06 4.8420384e-08 1.2843624e-05 1.2618834e-05 1.2491054e-05 + 16100 2.2264678e-06 4.796181e-08 1.4438989e-05 1.5552177e-05 1.2048946e-05 + 16200 2.2123007e-06 5.2907699e-08 1.2747032e-05 1.4431874e-05 1.6152188e-05 + 16300 2.1942666e-06 5.1538008e-08 1.3243122e-05 1.4793006e-05 1.4855916e-05 + 16400 2.1800741e-06 5.0280071e-08 1.1549921e-05 1.5836438e-05 1.5087605e-05 + 16500 2.1718081e-06 4.2144732e-08 1.4603756e-05 1.3084635e-05 1.2983558e-05 + 16600 2.15145e-06 4.6326815e-08 1.4904114e-05 1.4500088e-05 1.2283839e-05 + 16700 2.1563978e-06 3.2862475e-08 1.1841441e-05 1.2463519e-05 1.0662253e-05 + 16800 2.1128692e-06 5.462978e-08 1.3455978e-05 1.6216741e-05 1.4636363e-05 + 16900 2.1178726e-06 3.6500222e-08 1.1666564e-05 1.2789709e-05 9.6393609e-06 + 17000 2.1058751e-06 3.6428095e-08 1.3109685e-05 1.304962e-05 1.0397847e-05 + 17100 2.0817867e-06 5.1894295e-08 1.5527039e-05 1.442429e-05 1.1662417e-05 + 17200 2.0697616e-06 4.8400908e-08 1.2051247e-05 1.4854095e-05 1.4277423e-05 + 17300 2.0496506e-06 5.1765629e-08 1.5484172e-05 1.6516861e-05 1.3787806e-05 + 17400 2.0318945e-06 5.0178134e-08 1.2610435e-05 1.5926848e-05 1.3146463e-05 + 17500 2.0312975e-06 4.2775082e-08 1.1413756e-05 1.2303892e-05 1.332512e-05 + 17600 2.0286562e-06 3.3246228e-08 9.9623166e-06 1.1190246e-05 1.0713751e-05 + 17700 2.0057117e-06 4.1465626e-08 1.28564e-05 1.2354674e-05 1.1732572e-05 + 17800 1.9775891e-06 5.3253383e-08 1.3320474e-05 1.6084721e-05 1.1697579e-05 + 17900 1.9763707e-06 4.0037754e-08 1.0787927e-05 1.0905895e-05 1.2524822e-05 + 18000 1.9659819e-06 4.2213997e-08 1.0786016e-05 1.356023e-05 1.3052018e-05 + 18100 1.962808e-06 3.1950711e-08 1.0829314e-05 1.246617e-05 1.1079602e-05 + 18200 1.9360469e-06 4.3810974e-08 1.382493e-05 1.245849e-05 1.2288243e-05 + 18300 1.9407685e-06 3.0042901e-08 7.3716082e-06 1.109871e-05 1.226921e-05 + 18400 1.910359e-06 4.7042217e-08 1.3644803e-05 1.4884969e-05 1.1956804e-05 + 18500 1.8946497e-06 5.0743345e-08 1.1974771e-05 1.4385508e-05 1.7610709e-05 + 18600 1.8962987e-06 3.9757677e-08 1.0582884e-05 1.2673246e-05 1.3298389e-05 + 18700 1.8742478e-06 4.4718119e-08 1.5344401e-05 1.2546575e-05 1.1764246e-05 + 18800 1.8650878e-06 3.7704721e-08 1.07802e-05 1.2917662e-05 9.5373738e-06 + 18900 1.8685713e-06 3.6504734e-08 1.0815769e-05 1.3268273e-05 9.2228416e-06 + 19000 1.8510631e-06 3.5157873e-08 1.2534306e-05 1.2128038e-05 1.0355377e-05 + 19100 1.844547e-06 3.5807341e-08 1.1011196e-05 1.2288462e-05 1.042938e-05 + 19200 1.8237482e-06 4.4374495e-08 1.0976301e-05 1.0525434e-05 1.3496339e-05 + 19300 1.809658e-06 4.663351e-08 1.0427019e-05 1.2761301e-05 1.2443509e-05 + 19400 1.8047595e-06 3.7730816e-08 1.2549441e-05 9.4564734e-06 1.159109e-05 + 19500 1.7912254e-06 3.9882052e-08 1.3940679e-05 1.220604e-05 1.1210472e-05 + 19600 1.789224e-06 3.7125586e-08 1.0231473e-05 1.2070753e-05 1.1047121e-05 + 19700 1.7845362e-06 3.456485e-08 1.12335e-05 1.042505e-05 9.0484867e-06 + 19800 1.7683141e-06 3.8353201e-08 1.29417e-05 1.0764969e-05 1.116828e-05 + 19900 1.7664071e-06 3.2153664e-08 9.4515931e-06 1.1051242e-05 1.0924767e-05 + 20000 1.7618892e-06 2.2689236e-08 8.4011955e-06 7.5721128e-06 8.9521609e-06 +Loop time of 1.48476 on 1 procs for 20000 steps with 2394 atoms + +Performance: 116382628.128 tau/day, 13470.212 timesteps/s, 32.248 Matom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.63885 | 0.63885 | 0.63885 | 0.0 | 43.03 +Bond | 0.00053413 | 0.00053413 | 0.00053413 | 0.0 | 0.04 +Neigh | 0.15112 | 0.15112 | 0.15112 | 0.0 | 10.18 +Comm | 0.0056225 | 0.0056225 | 0.0056225 | 0.0 | 0.38 +Output | 0.0032158 | 0.0032158 | 0.0032158 | 0.0 | 0.22 +Modify | 0.61597 | 0.61597 | 0.61597 | 0.0 | 41.49 +Other | | 0.06945 | | | 4.68 + +Nlocal: 2394 ave 2394 max 2394 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 11170 ave 11170 max 11170 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 11170 +Ave neighs/atom = 4.6658312 +Ave special neighs/atom = 0 +Neighbor list builds = 199 +Dangerous builds = 0 +unfix wtemp + +# Replicate cylinder and add bonds + +replicate 4 1 1 +Replication is creating a 4x1x1 = 4 times larger system... + orthogonal box = (0 -0.0019118212 -2.5018545) to (80 40.003414 2.5021045) + 1 by 1 by 1 MPI processor grid + 9576 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 0 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.000 seconds + replicate CPU = 0.001 seconds + +region r1 block 0.0 20.0 EDGE EDGE EDGE EDGE side in units box +region r2 block 20.0 40.0 EDGE EDGE EDGE EDGE side in units box +region r3 block 40.0 60.0 EDGE EDGE EDGE EDGE side in units box +region r4 block 60.0 80.0 EDGE EDGE EDGE EDGE side in units box + +group c1 region r1 +2394 atoms in group c1 +group c2 region r2 +2394 atoms in group c2 +group c3 region r3 +2394 atoms in group c3 +group c4 region r4 +2394 atoms in group c4 + +set group c2 type 2 +Setting atom values ... + 2394 settings made for type +set group c3 type 3 +Setting atom values ... + 2394 settings made for type +set group c4 type 4 +Setting atom values ... + 2394 settings made for type + +velocity all set 0.0 0.0 0.0 +neighbor 1.0 bin + +create_bonds many c1 c1 1 0.0 1.5 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2.6 + binsize = 1, bins = 80 41 6 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command create_bonds, occasional + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) pair bpm/spring, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Added 13760 bonds, new total = 13760 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 17 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.001 seconds +create_bonds many c2 c2 2 0.0 1.5 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +WARNING: Bonds are defined but no bond style is set (../force.cpp:197) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (../force.cpp:199) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2.6 + binsize = 1, bins = 80 41 6 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command create_bonds, occasional + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) pair bpm/spring, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Added 13760 bonds, new total = 27520 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 17 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.002 seconds +create_bonds many c3 c3 3 0.0 1.5 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +WARNING: Bonds are defined but no bond style is set (../force.cpp:197) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (../force.cpp:199) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2.6 + binsize = 1, bins = 80 41 6 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command create_bonds, occasional + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) pair bpm/spring, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Added 13760 bonds, new total = 41280 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 17 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.002 seconds +create_bonds many c4 c4 4 0.0 1.5 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +WARNING: Bonds are defined but no bond style is set (../force.cpp:197) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (../force.cpp:199) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2.6 + binsize = 1, bins = 80 41 6 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command create_bonds, occasional + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) pair bpm/spring, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Added 13760 bonds, new total = 55040 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 17 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.002 seconds + +neighbor 0.3 bin +special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 + +bond_style bpm/spring/plastic break no smooth no +bond_coeff 1 1.0 0 1.0 1.0 +bond_coeff 2 1.0 0 1.0 0.022 +bond_coeff 3 1.0 0 1.0 0.0185 +bond_coeff 4 1.0 0 1.0 0.017 + +# apply load + +region anchor block EDGE EDGE EDGE 2.0 EDGE EDGE units box +region load block EDGE EDGE 38.0 EDGE EDGE EDGE units box +group anchor region anchor +512 atoms in group anchor +group load region load +592 atoms in group load + +variable fload equal ramp(0.0,-0.0005) +fix 2 anchor setforce 0.0 0.0 0.0 +fix 3 load addforce 0.0 0.0 v_fload +fix 4 all viscous 0.0016 + +compute zmin1 c1 reduce min z +compute zmin2 c2 reduce min z +compute zmin3 c3 reduce min z +compute zmin4 c4 reduce min z + +thermo_style custom step ke c_zmin1 c_zmin2 c_zmin3 c_zmin4 +dump 1 all custom 1000 atomDump id type x y z + +run 30000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- BPM bond style: doi:10.1039/D3SM01373A + +@Article{Clemmer2024, + author = {Clemmer, Joel T. and Monti, Joseph M. and Lechman, Jeremy B.}, + title = {A soft departure from jamming: the compaction of deformable + granular matter under high pressures}, + journal = {Soft Matter}, + year = 2024, + volume = 20, + number = 8, + pages = {1702--1718} +} + +- BPM/spring/plastic bond style: doi:10.1016/j.powtec.2024.120563 + +@Article{Clemmer2025, + author = {Clemmer, Joel T. and Lechman, Jeremy B.}, + title = {Onset and impact of plastic deformation in granular compaction}, + journal = {Powder Technology}, + year = 2025, + volume = 452, + number = 28, + pages = {120563} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.3 + ghost atom cutoff = 2.6 + binsize = 0.65, bins = 124 62 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair bpm/spring, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 20.02 | 20.02 | 20.02 Mbytes + Step KinEng c_zmin1 c_zmin2 c_zmin3 c_zmin4 + 20000 0 -2.5009426 -2.5009426 -2.5009426 -2.5009426 + 20100 1.2351668e-12 -2.5009426 -2.5009426 -2.5009426 -2.5009426 + 20200 1.6504342e-11 -2.50094 -2.50094 -2.50094 -2.50094 + 20300 7.2443173e-11 -2.5009238 -2.5009238 -2.5009238 -2.5009238 + 20400 2.0430679e-10 -2.5009047 -2.5009047 -2.5009047 -2.5009047 + 20500 4.5403534e-10 -2.5014106 -2.5014106 -2.5014106 -2.5014106 + 20600 8.6883638e-10 -2.5021368 -2.5021368 -2.5021368 -2.5021368 + 20700 1.5005944e-09 -2.5032627 -2.5032627 -2.5032627 -2.5032627 + 20800 2.4020834e-09 -2.5048635 -2.5048635 -2.5048635 -2.5048635 + 20900 3.620123e-09 -2.5068127 -2.5068127 -2.5068127 -2.5068127 + 21000 5.1981536e-09 -2.5091315 -2.5091315 -2.5091315 -2.5091315 + 21100 7.1838766e-09 -2.5118405 -2.5118405 -2.5118405 -2.5118405 + 21200 9.6334884e-09 -2.5149609 -2.5149609 -2.5149609 -2.5149609 + 21300 1.2612436e-08 -2.5185116 -2.5185116 -2.5185116 -2.5185116 + 21400 1.6194239e-08 -2.5224995 -2.5224995 -2.5224995 -2.5224995 + 21500 2.0460353e-08 -2.5269165 -2.5269165 -2.5269165 -2.5269165 + 21600 2.5502476e-08 -2.5317485 -2.5317485 -2.5317485 -2.5317485 + 21700 3.1420875e-08 -2.5369872 -2.5369872 -2.5369872 -2.5369872 + 21800 3.831695e-08 -2.5426357 -2.5426357 -2.5426357 -2.5426357 + 21900 4.6285399e-08 -2.5487084 -2.5487084 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+Pair | 5.1258 | 5.1258 | 5.1258 | 0.0 | 12.24 +Bond | 31.193 | 31.193 | 31.193 | 0.0 | 74.48 +Neigh | 0.37652 | 0.37652 | 0.37652 | 0.0 | 0.90 +Comm | 0.044633 | 0.044633 | 0.044633 | 0.0 | 0.11 +Output | 0.29854 | 0.29854 | 0.29854 | 0.0 | 0.71 +Modify | 4.0413 | 4.0413 | 4.0413 | 0.0 | 9.65 +Other | | 0.8001 | | | 1.91 + +Nlocal: 9576 ave 9576 max 9576 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 44699 ave 44699 max 44699 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 44699 +Ave neighs/atom = 4.6678154 +Ave special neighs/atom = 11.495405 +Neighbor list builds = 87 +Dangerous builds = 0 + +# remove load + +unfix 3 +run 60000 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 22.79 | 22.79 | 22.79 Mbytes + Step KinEng c_zmin1 c_zmin2 c_zmin3 c_zmin4 + 100000 3.9853122e-10 -9.3641487 -12.537084 -17.318766 -22.862977 + 100100 3.5487181e-07 -9.347706 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time of 49.2753 on 1 procs for 60000 steps with 9576 atoms + +Performance: 10520476.677 tau/day, 1217.648 timesteps/s, 11.660 Matom-step/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.0276 | 6.0276 | 6.0276 | 0.0 | 12.23 +Bond | 36.671 | 36.671 | 36.671 | 0.0 | 74.42 +Neigh | 0.63507 | 0.63507 | 0.63507 | 0.0 | 1.29 +Comm | 0.063752 | 0.063752 | 0.063752 | 0.0 | 0.13 +Output | 0.3562 | 0.3562 | 0.3562 | 0.0 | 0.72 +Modify | 4.5593 | 4.5593 | 4.5593 | 0.0 | 9.25 +Other | | 0.9622 | | | 1.95 + +Nlocal: 9576 ave 9576 max 9576 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 44691 ave 44691 max 44691 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 44691 +Ave neighs/atom = 4.6669799 +Ave special neighs/atom = 11.495405 +Neighbor list builds = 147 +Dangerous builds = 0 +Total wall time: 0:01:55 diff --git a/examples/bpm/poissons_ratio/in.bpm.poissons_ratio b/examples/bpm/poissons_ratio/in.bpm.poissons_ratio new file mode 100644 index 00000000000..71052ad4170 --- /dev/null +++ b/examples/bpm/poissons_ratio/in.bpm.poissons_ratio @@ -0,0 +1,90 @@ +# Squish four pillars with different Poisson's ratios +# going from nearly incompressible to auxetic +# from left to right, nu ~ 0.5, 0.25, 0, <0 +# calibration from DOI: 10.1039/d3sm01373a + +units lj +dimension 3 +boundary p p s +atom_style bond +special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0 +newton on off +comm_modify vel yes cutoff 2.6 +lattice fcc 1.41 +region box block 0 20 -10 10 -1 21 units box +create_box 4 box bond/types 4 extra/bond/per/atom 20 extra/special/per/atom 50 +mass * 1.0 + +# Create initial disordered geometry somewhat near jamming + +region pillar cylinder z 10.0 0.0 7.0 0.0 20.0 units box +region pillarw cylinder z 10.0 0.0 8.0 -1.0 21.0 units box +create_atoms 1 region pillar + +velocity all create 0.1 345910 + +pair_style bpm/spring +pair_coeff * * 1.0 1.0 1.0 + +fix 1 all nve +fix wtemp all wall/region pillarw harmonic 1.0 1.0 1.0 + +thermo_style custom step ke pe pxx pyy pzz +thermo 100 + +timestep 0.1 +run 20000 +unfix wtemp + +# Replicate cylinder and add bonds + +replicate 4 1 1 + +region r1 block 0.0 20.0 EDGE EDGE EDGE EDGE side in units box +region r2 block 20.0 40.0 EDGE EDGE EDGE EDGE side in units box +region r3 block 40.0 60.0 EDGE EDGE EDGE EDGE side in units box +region r4 block 60.0 80.0 EDGE EDGE EDGE EDGE side in units box + +group p1 region r1 +group p2 region r2 +group p3 region r3 +group p4 region r4 + +set group p2 type 2 +set group p3 type 3 +set group p4 type 4 + +velocity all set 0.0 0.0 0.0 +neighbor 1.0 bin + +create_bonds many p1 p1 1 0.0 1.5 +create_bonds many p2 p2 2 0.0 1.5 +create_bonds many p3 p3 3 0.0 1.5 +create_bonds many p4 p4 4 0.0 1.5 + +neighbor 0.3 bin +special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 + +bond_style bpm/spring break no smooth no volume/factor yes +bond_coeff 1 1.0 0 1.0 -0.8 +bond_coeff 2 1.0 0 1.0 0.0 +bond_coeff 3 1.0 0 1.0 2.0 +bond_coeff 4 1.0 0 1.0 10.0 + +# squish + +region b block EDGE EDGE EDGE EDGE -1.0 2.0 units box +region t block EDGE EDGE EDGE EDGE 18.0 21.0 units box +group bot region b +group top region t + +velocity top set 0.0 0.0 -0.0025 +fix 2 bot setforce 0.0 0.0 0.0 +fix 3 top setforce 0.0 0.0 0.0 + +compute zmax all reduce max z + +thermo_style custom step ke pe pxx pyy pzz c_zmax +#dump 1 all custom 100 atomDump id type x y z + +run 10000 diff --git a/examples/bpm/poissons_ratio/log.19Nov2024.bpm.poissons_ratio.g++.1 b/examples/bpm/poissons_ratio/log.19Nov2024.bpm.poissons_ratio.g++.1 new file mode 100644 index 00000000000..e4a95e2b700 --- /dev/null +++ b/examples/bpm/poissons_ratio/log.19Nov2024.bpm.poissons_ratio.g++.1 @@ -0,0 +1,635 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1028-g800a5f6310-modified) +# Squish three pillars with different Poisson's ratios +# from left to right, nu ~ 0.5, nu = 0.25 nu ~ 0, nu << 0 + +units lj +dimension 3 +boundary p p s +atom_style bond +special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0 +newton on off +comm_modify vel yes cutoff 2.6 +lattice fcc 1.41 +Lattice spacing in x,y,z = 1.4156209 1.4156209 1.4156209 +region box block 0 20 -10 10 -1 21 units box +create_box 4 box bond/types 4 extra/bond/per/atom 20 extra/special/per/atom 50 +Created orthogonal box = (0 -10 -1) to (20 10 21) + 1 by 1 by 1 MPI processor grid +mass * 1.0 + +# Create roughly jammed initial disordered geometry + +region pillar cylinder z 10.0 0.0 7.0 0.0 20.0 units box +region pillarw cylinder z 10.0 0.0 8.0 -1.0 21.0 units box +create_atoms 1 region pillar +Created 4348 atoms + using lattice units in orthogonal box = (0 -10 -1.0022) to (20 10 21.0022) + create_atoms CPU = 0.001 seconds + +velocity all create 0.1 345910 + +pair_style bpm/spring +pair_coeff * * 1.0 1.0 1.0 + +fix 1 all nve +fix wtemp all wall/region pillarw harmonic 1.0 1.0 1.0 + +thermo_style custom step ke pe pxx pyy pzz +thermo 100 + +timestep 0.1 +run 20000 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.3 + ghost atom cutoff = 2.6 + binsize = 0.65, bins = 31 31 34 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair bpm/spring, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.863 | 9.863 | 9.863 Mbytes + Step KinEng PotEng Pxx Pyy Pzz + 0 0.1499655 0 0.055275974 0.054026613 0.05516469 + 100 0.0045460156 0.0041409796 0.020750379 0.02025897 0.02055488 + 200 0.0013178069 0.0013493823 0.011925094 0.011431479 0.012133526 + 300 0.00061239509 0.00063111128 0.0078970462 0.0079941921 0.0081233289 + 400 0.00035752073 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6.5636138e-05 6.2862183e-05 5.1216722e-05 + 14800 2.2056992e-05 5.3753302e-08 6.4166876e-05 6.2347682e-05 5.1644619e-05 + 14900 2.2055144e-05 5.3731475e-08 6.2886449e-05 6.2665027e-05 5.1085737e-05 + 15000 2.2055534e-05 5.1421678e-08 6.3216438e-05 6.2497955e-05 4.9420052e-05 + 15100 2.2053654e-05 5.02402e-08 6.185253e-05 6.1020856e-05 4.8961501e-05 + 15200 2.2052236e-05 4.9076779e-08 6.1894516e-05 5.8658526e-05 4.9270802e-05 + 15300 2.2050986e-05 4.8464692e-08 6.1632248e-05 5.939126e-05 4.7954422e-05 + 15400 2.2050221e-05 4.7362506e-08 5.9932389e-05 5.8619584e-05 4.8571134e-05 + 15500 2.2049702e-05 4.5776499e-08 5.9343369e-05 5.6908271e-05 4.5799128e-05 + 15600 2.2046842e-05 4.6074337e-08 6.0035433e-05 5.8667997e-05 4.6172612e-05 + 15700 2.2046262e-05 4.542862e-08 5.8703316e-05 5.7704418e-05 4.6189812e-05 + 15800 2.204616e-05 4.3329814e-08 5.6689179e-05 5.6845301e-05 4.5918735e-05 + 15900 2.2044466e-05 4.3332045e-08 5.806419e-05 5.6030356e-05 4.5166944e-05 + 16000 2.2043425e-05 4.2921122e-08 5.6716404e-05 5.5927539e-05 4.5500189e-05 + 16100 2.2041966e-05 4.1774604e-08 5.6210966e-05 5.4580522e-05 4.4615956e-05 + 16200 2.2041126e-05 4.1198995e-08 5.6314084e-05 5.5538584e-05 4.3793702e-05 + 16300 2.2040394e-05 4.0405671e-08 5.6049147e-05 5.5461464e-05 4.1884999e-05 + 16400 2.2040538e-05 3.8384306e-08 5.4398726e-05 5.3601303e-05 4.2580325e-05 + 16500 2.2039103e-05 3.8153339e-08 5.46254e-05 5.3390447e-05 4.2089044e-05 + 16600 2.2036976e-05 3.8358477e-08 5.2955748e-05 5.3742853e-05 4.1975739e-05 + 16700 2.20354e-05 3.8227046e-08 5.3241934e-05 5.2684751e-05 4.1815545e-05 + 16800 2.2034486e-05 3.7612842e-08 5.3915367e-05 5.3101063e-05 3.9996576e-05 + 16900 2.2033757e-05 3.6901749e-08 5.324896e-05 5.2020981e-05 4.0209668e-05 + 17000 2.2032483e-05 3.631797e-08 5.2504044e-05 5.1532024e-05 4.1841265e-05 + 17100 2.2031907e-05 3.5761725e-08 5.2177113e-05 5.1853522e-05 4.0475234e-05 + 17200 2.2030622e-05 3.5615934e-08 5.2153967e-05 5.1680185e-05 4.0255138e-05 + 17300 2.2028906e-05 3.5769817e-08 5.3276095e-05 5.1713123e-05 3.9429947e-05 + 17400 2.2027982e-05 3.5279634e-08 5.1720769e-05 5.1071287e-05 3.946136e-05 + 17500 2.2027385e-05 3.4532852e-08 5.0897208e-05 5.0132128e-05 3.9770047e-05 + 17600 2.2025743e-05 3.4705869e-08 5.1921573e-05 4.9849618e-05 3.9250188e-05 + 17700 2.202442e-05 3.4664237e-08 5.1037538e-05 5.1309699e-05 3.8699028e-05 + 17800 2.2024041e-05 3.3230639e-08 5.0676543e-05 4.9676967e-05 3.6992319e-05 + 17900 2.2024009e-05 3.2185399e-08 4.9624741e-05 4.8805054e-05 3.8163917e-05 + 18000 2.2023291e-05 3.1901464e-08 4.9090832e-05 4.9184392e-05 3.7458065e-05 + 18100 2.202221e-05 3.1698456e-08 4.9178905e-05 4.8243736e-05 3.7166662e-05 + 18200 2.2021437e-05 3.1022506e-08 4.8457604e-05 4.8875433e-05 3.5824097e-05 + 18300 2.2020792e-05 3.0064688e-08 4.909522e-05 4.7180933e-05 3.5355876e-05 + 18400 2.2021113e-05 2.9279611e-08 4.7111226e-05 4.7747191e-05 3.4625046e-05 + 18500 2.2019843e-05 2.9077485e-08 4.7131195e-05 4.633375e-05 3.5061152e-05 + 18600 2.201863e-05 2.9334156e-08 4.7778742e-05 4.7369011e-05 3.4559728e-05 + 18700 2.2018219e-05 2.862088e-08 4.7260131e-05 4.5881586e-05 3.4305681e-05 + 18800 2.2018393e-05 2.7165913e-08 4.6456933e-05 4.5912824e-05 3.3022256e-05 + 18900 2.201532e-05 2.8873682e-08 4.7138874e-05 4.6487853e-05 3.5130117e-05 + 19000 2.2014497e-05 2.8430782e-08 4.7563112e-05 4.6760097e-05 3.3226263e-05 + 19100 2.2014081e-05 2.8050044e-08 4.6431839e-05 4.6219284e-05 3.4248177e-05 + 19200 2.2013576e-05 2.7201031e-08 4.5709989e-05 4.5916792e-05 3.3897641e-05 + 19300 2.2012609e-05 2.7374842e-08 4.561715e-05 4.5693439e-05 3.4284473e-05 + 19400 2.2010667e-05 2.8105102e-08 4.6663945e-05 4.6539017e-05 3.3608877e-05 + 19500 2.2010486e-05 2.6897595e-08 4.5576796e-05 4.6292499e-05 3.2656892e-05 + 19600 2.2010302e-05 2.6248669e-08 4.4996903e-05 4.3675939e-05 3.4540503e-05 + 19700 2.2009254e-05 2.6450724e-08 4.4868007e-05 4.5628545e-05 3.3413034e-05 + 19800 2.2007283e-05 2.721852e-08 4.5939302e-05 4.5327011e-05 3.3411556e-05 + 19900 2.2007538e-05 2.6295204e-08 4.5722301e-05 4.441743e-05 3.4023953e-05 + 20000 2.2006515e-05 2.6089093e-08 4.4621124e-05 4.5449725e-05 3.2126359e-05 +Loop time of 7.03939 on 1 procs for 20000 steps with 4348 atoms + +Performance: 24547586.015 tau/day, 2841.156 timesteps/s, 12.353 Matom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.55 | 4.55 | 4.55 | 0.0 | 64.64 +Bond | 0.00067765 | 0.00067765 | 0.00067765 | 0.0 | 0.01 +Neigh | 0.3745 | 0.3745 | 0.3745 | 0.0 | 5.32 +Comm | 0.013687 | 0.013687 | 0.013687 | 0.0 | 0.19 +Output | 0.006889 | 0.006889 | 0.006889 | 0.0 | 0.10 +Modify | 1.9222 | 1.9222 | 1.9222 | 0.0 | 27.31 +Other | | 0.1715 | | | 2.44 + +Nlocal: 4348 ave 4348 max 4348 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 23350 ave 23350 max 23350 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 23350 +Ave neighs/atom = 5.3702852 +Ave special neighs/atom = 0 +Neighbor list builds = 222 +Dangerous builds = 0 +unfix wtemp + +# Replicate cylinder and add bonds + +replicate 4 1 1 +Replication is creating a 4x1x1 = 4 times larger system... + orthogonal box = (0 -10 -0.0025658844) to (80 10 20.002511) + 1 by 1 by 1 MPI processor grid + 17392 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 0 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.001 seconds + replicate CPU = 0.003 seconds + +region r1 block 0.0 20.0 EDGE EDGE EDGE EDGE side in units box +region r2 block 20.0 40.0 EDGE EDGE EDGE EDGE side in units box +region r3 block 40.0 60.0 EDGE EDGE EDGE EDGE side in units box +region r4 block 60.0 80.0 EDGE EDGE EDGE EDGE side in units box + +group p1 region r1 +4348 atoms in group p1 +group p2 region r2 +4348 atoms in group p2 +group p3 region r3 +4348 atoms in group p3 +group p4 region r4 +4348 atoms in group p4 + +set group p2 type 2 +Setting atom values ... + 4348 settings made for type +set group p3 type 3 +Setting atom values ... + 4348 settings made for type +set group p4 type 4 +Setting atom values ... + 4348 settings made for type + +velocity all set 0.0 0.0 0.0 +neighbor 1.0 bin + +create_bonds many p1 p1 1 0.0 1.5 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2.6 + binsize = 1, bins = 80 20 21 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command create_bonds, occasional + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) pair bpm/spring, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Added 29229 bonds, new total = 29229 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 19 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.002 seconds +create_bonds many p2 p2 2 0.0 1.5 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +WARNING: Bonds are defined but no bond style is set (../force.cpp:197) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (../force.cpp:199) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2.6 + binsize = 1, bins = 80 20 21 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command create_bonds, occasional + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) pair bpm/spring, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Added 29229 bonds, new total = 58458 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 19 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.003 seconds +create_bonds many p3 p3 3 0.0 1.5 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +WARNING: Bonds are defined but no bond style is set (../force.cpp:197) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (../force.cpp:199) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2.6 + binsize = 1, bins = 80 20 21 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command create_bonds, occasional + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) pair bpm/spring, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Added 29229 bonds, new total = 87687 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 19 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.004 seconds +create_bonds many p4 p4 4 0.0 1.5 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +WARNING: Bonds are defined but no bond style is set (../force.cpp:197) +WARNING: Likewise 1-2 special neighbor interactions != 1.0 (../force.cpp:199) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2.6 + binsize = 1, bins = 80 20 21 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command create_bonds, occasional + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) pair bpm/spring, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Added 29229 bonds, new total = 116916 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 19 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.005 seconds + +neighbor 0.3 bin +special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 + +bond_style bpm/spring break no smooth no volume/factor yes +bond_coeff 1 1.0 0 1.0 -0.8 +bond_coeff 2 1.0 0 1.0 0.0 +bond_coeff 3 1.0 0 1.0 2.0 +bond_coeff 4 1.0 0 1.0 10.0 + +# squish + +region b block EDGE EDGE EDGE EDGE -1.0 2.0 units box +region t block EDGE EDGE EDGE EDGE 18.0 21.0 units box +group bot region b +2040 atoms in group bot +group top region t +2036 atoms in group top + +velocity top set 0.0 0.0 -0.0025 +fix 2 bot setforce 0.0 0.0 0.0 +fix 3 top setforce 0.0 0.0 0.0 + +compute zmax all reduce max z + +thermo_style custom step ke pe pxx pyy pzz c_zmax +dump 1 all custom 100 atomDump id type x y z + +run 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- BPM bond style: doi:10.1039/D3SM01373A + +@Article{Clemmer2024, + author = {Clemmer, Joel T. and Monti, Joseph M. and Lechman, Jeremy B.}, + title = {A soft departure from jamming: the compaction of deformable + granular matter under high pressures}, + journal = {Soft Matter}, + year = 2024, + volume = 20, + number = 8, + pages = {1702--1718} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.3 + ghost atom cutoff = 2.6 + binsize = 0.65, bins = 124 31 31 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair bpm/spring, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 33.55 | 33.55 | 33.55 Mbytes + Step KinEng PotEng Pxx Pyy Pzz c_zmax + 20000 7.3311514e-07 0 5.5082149e-05 5.6035691e-05 0.00016879881 20.000342 + 20100 3.1226194e-06 4.1766539e-06 -0.00013996263 -0.00014393529 0.0029331928 19.964952 + 20200 2.5567295e-06 1.4988852e-05 -0.00027674096 -0.00027610139 0.0056641847 19.929561 + 20300 2.5665365e-06 3.3513395e-05 -0.00042198157 -0.0004191815 0.0083802213 19.894171 + 20400 2.4143831e-06 5.9638373e-05 -0.00055373017 -0.00055236369 0.011083701 19.85878 + 20500 2.2440232e-06 9.3155125e-05 -0.00070411826 -0.00070166982 0.013871936 19.82339 + 20600 2.3036882e-06 0.00013415012 -0.00084108079 -0.00084004876 0.016564858 19.787999 + 20700 2.4894579e-06 0.00018252868 -0.00098164122 -0.00097848101 0.019243173 19.752609 + 20800 2.3533488e-06 0.0002383092 -0.0011196916 -0.0011163409 0.021906836 19.717218 + 20900 2.3312562e-06 0.000301439 -0.0012662271 -0.0012625903 0.024743687 19.681828 + 21000 2.3806649e-06 0.00037188609 -0.0014035798 -0.0013992731 0.02739958 19.646437 + 21100 2.3212779e-06 0.00044964779 -0.0015396059 -0.0015348733 0.030041098 19.611047 + 21200 2.3908442e-06 0.00053469194 -0.001674797 -0.0016694993 0.03266844 19.575656 + 21300 2.3622478e-06 0.00062699617 -0.001822934 -0.0018167895 0.035552232 19.540266 + 21400 2.349964e-06 0.00072653051 -0.0019569691 -0.0019503123 0.038170924 19.504875 + 21500 2.3567592e-06 0.00083327134 -0.0020899915 -0.0020827032 0.040775314 19.469484 + 21600 2.3616263e-06 0.00094719631 -0.0022220661 -0.0022140075 0.043365368 19.434094 + 21700 2.353721e-06 0.0010682808 -0.0023711759 -0.0023623886 0.046296241 19.398703 + 21800 2.3646799e-06 0.0011965 -0.0025021157 -0.0024925265 0.048877326 19.363313 + 21900 2.3550746e-06 0.0013318277 -0.0026319662 -0.0026215842 0.051443901 19.327922 + 22000 2.3552825e-06 0.0014742397 -0.0027607166 -0.0027495396 0.053995979 19.292532 + 22100 2.3588762e-06 0.0016237112 -0.0028884164 -0.0028763855 0.05653356 19.257141 + 22200 2.3566445e-06 0.0017802179 -0.0030385388 -0.0030255211 0.05951687 19.221751 + 22300 2.3569128e-06 0.0019437341 -0.0031650443 -0.0031511287 0.062044959 19.18636 + 22400 2.3573615e-06 0.0021142342 -0.0032904648 -0.0032756057 0.064558413 19.15097 + 22500 2.3556792e-06 0.0022916926 -0.003414791 -0.0033989599 0.067057238 19.115579 + 22600 2.3559622e-06 0.0024760839 -0.0035658051 -0.0035488398 0.070087637 19.080189 + 22700 2.3565188e-06 0.0026673826 -0.0036888874 -0.0036708796 0.072576558 19.044798 + 22800 2.3554654e-06 0.0028655631 -0.0038108556 -0.0037917743 0.075050709 19.009408 + 22900 2.3556755e-06 0.0030705996 -0.0039317038 -0.0039115206 0.07751008 18.974017 + 23000 2.3553906e-06 0.0032824663 -0.0040835075 -0.0040620186 0.080587643 18.938627 + 23100 2.3549893e-06 0.0035011372 -0.0042030492 -0.0041803845 0.08303667 18.903236 + 23200 2.3549869e-06 0.0037265864 -0.0043214571 -0.004297582 0.085470779 18.867846 + 23300 2.3548674e-06 0.0039587875 -0.0044387217 -0.004413608 0.087889956 18.832455 + 23400 2.3544804e-06 0.0041977141 -0.0045911895 -0.0045645946 0.091014737 18.797065 + 23500 2.3543814e-06 0.0044433399 -0.0047070844 -0.0046791718 0.093423108 18.761674 + 23600 2.3541461e-06 0.0046956382 -0.0048218198 -0.0047925569 0.09581641 18.726284 + 23700 2.3539051e-06 0.0049545823 -0.0049353928 -0.0049047458 0.098194634 18.690893 + 23800 2.3537612e-06 0.0052201456 -0.0050478006 -0.0050157354 0.10055777 18.655502 + 23900 2.3535618e-06 0.0054923012 -0.0052005398 -0.0051667526 0.10373359 18.620112 + 24000 2.353333e-06 0.005771022 -0.0053114912 -0.0052762067 0.10608529 18.584721 + 24100 2.3531619e-06 0.006056281 -0.0054212598 -0.0053844406 0.10842176 18.549331 + 24200 2.3529697e-06 0.0063480511 -0.0055298409 -0.0054914515 0.11074298 18.51394 + 24300 2.352776e-06 0.0066463046 -0.0056829436 -0.0056426256 0.11396569 18.47855 + 24400 2.3526011e-06 0.0069510143 -0.0057899993 -0.0057480274 0.11627496 18.443159 + 24500 2.3524078e-06 0.0072621525 -0.0058958481 -0.0058521853 0.11856882 18.407769 + 24600 2.3522128e-06 0.0075796913 -0.0060004865 -0.0059550957 0.12084728 18.372378 + 24700 2.3520292e-06 0.0079036029 -0.0061538145 -0.0061062726 0.12411681 18.336988 + 24800 2.3518453e-06 0.0082338593 -0.0062568585 -0.0062074978 0.12638278 18.301597 + 24900 2.3516643e-06 0.0085704324 -0.0063586718 -0.0063074546 0.12863317 18.266207 + 25000 2.3514892e-06 0.0089132938 -0.0064592514 -0.0064061393 0.13086797 18.230816 + 25100 2.3513106e-06 0.0092624151 -0.0066126575 -0.0065571568 0.13418421 18.195426 + 25200 2.3511362e-06 0.0096177679 -0.0067115701 -0.0066540785 0.13640596 18.160035 + 25300 2.3509678e-06 0.0099793234 -0.0068092292 -0.0067497066 0.13861195 18.124645 + 25400 2.3508006e-06 0.010347053 -0.0069056318 -0.0068440373 0.14080217 18.089254 + 25500 2.3506356e-06 0.010720927 -0.0070007749 -0.0069370671 0.14297661 18.053864 + 25600 2.3504737e-06 0.011100917 -0.0071536223 -0.0070872122 0.14634153 18.018473 + 25700 2.3503117e-06 0.011486993 -0.007247006 -0.0071783805 0.14850216 17.983083 + 25800 2.3501529e-06 0.011879126 -0.0073391102 -0.0072682259 0.15064682 17.947692 + 25900 2.3499998e-06 0.012277287 -0.0074299315 -0.0073567446 0.1527755 17.912302 + 26000 2.3498505e-06 0.012681445 -0.0075824884 -0.0075063219 0.15618632 17.876911 + 26100 2.3497046e-06 0.013091571 -0.0076714736 -0.0075928957 0.15830056 17.84152 + 26200 2.3495632e-06 0.013507634 -0.0077591555 -0.0076781204 0.16039862 17.80613 + 26300 2.349426e-06 0.013929604 -0.0078455309 -0.0077619923 0.1624805 17.770739 + 26400 2.3492932e-06 0.014357451 -0.0079976262 -0.0079108096 0.16593692 17.735349 + 26500 2.349166e-06 0.014791144 -0.008082087 -0.0079926504 0.16800369 17.699958 + 26600 2.3490444e-06 0.015230653 -0.0081652207 -0.0080731154 0.17005406 17.664568 + 26700 2.3489277e-06 0.015675946 -0.008247024 -0.0081522008 0.17208804 17.629177 + 26800 2.3488161e-06 0.016126992 -0.0083984781 -0.008300055 0.17558967 17.593787 + 26900 2.3487105e-06 0.016583761 -0.0084782861 -0.0083770201 0.17760782 17.558396 + 27000 2.3486117e-06 0.017046219 -0.0085567431 -0.008452582 0.17960935 17.523006 + 27100 2.3485201e-06 0.017514336 -0.0086338458 -0.0085267367 0.18159424 17.487615 + 27200 2.3484365e-06 0.017988079 -0.0087095911 -0.0085994803 0.18356247 17.452225 + 27300 2.3483611e-06 0.018467417 -0.008859495 -0.0087453549 0.18710893 17.416834 + 27400 2.3482941e-06 0.018952317 -0.0089331441 -0.0088158653 0.18906038 17.381444 + 27500 2.3482362e-06 0.019442747 -0.0090054148 -0.0088849402 0.19099494 17.346053 + 27600 2.3481885e-06 0.019938673 -0.009076304 -0.0089525756 0.19291257 17.310663 + 27700 2.3481517e-06 0.020440063 -0.0092251203 -0.0090969772 0.19650266 17.275272 + 27800 2.3481263e-06 0.020946883 -0.0092938279 -0.0091622823 0.1984027 17.239882 + 27900 2.3481132e-06 0.0214591 -0.0093611327 -0.0092261226 0.20028558 17.204491 + 28000 2.3481132e-06 0.02197668 -0.0094270316 -0.0092884939 0.20215126 17.169101 + 28100 2.3481274e-06 0.02249959 -0.0095745512 -0.0094311779 0.20578425 17.13371 + 28200 2.348157e-06 0.023027794 -0.0096381809 -0.0094911175 0.20763145 17.09832 + 28300 2.3482036e-06 0.023561259 -0.0097003831 -0.0095495617 0.20946119 17.062929 + 28400 2.3482687e-06 0.024099949 -0.0097611548 -0.0096065059 0.21127344 17.027538 + 28500 2.3480319e-06 0.024643805 -0.0099071195 -0.0097471709 0.21494867 16.992148 + 28600 2.3475123e-06 0.025192783 -0.0099654368 -0.0098014823 0.21674185 16.956757 + 28700 2.3465283e-06 0.02574682 -0.010022297 -0.0098542782 0.21851751 16.921367 + 28800 2.3462245e-06 0.026305935 -0.010077643 -0.0099055665 0.2202753 16.885976 + 28900 2.3465001e-06 0.026870106 -0.010131548 -0.0099553377 0.22201519 16.850586 + 29000 2.3468383e-06 0.027439281 -0.010274668 -0.010092595 0.22572932 16.815195 + 29100 2.3470511e-06 0.028013406 -0.010326047 -0.010139547 0.22744875 16.779805 + 29200 2.3477211e-06 0.02859243 -0.010375939 -0.01018496 0.22915025 16.744414 + 29300 2.348195e-06 0.029176333 -0.010424252 -0.010228763 0.23083364 16.709024 + 29400 2.3486217e-06 0.02976508 -0.010565133 -0.010363233 0.2345875 16.673633 + 29500 2.3494547e-06 0.030358578 -0.010610824 -0.010404093 0.2362499 16.638243 + 29600 2.350246e-06 0.030956806 -0.010654741 -0.010443743 0.23789521 16.602852 + 29700 2.350645e-06 0.031559783 -0.010697062 -0.01048188 0.23952237 16.567462 + 29800 2.3513205e-06 0.032167468 -0.010835186 -0.010613742 0.24331694 16.532071 + 29900 2.3500682e-06 0.03277985 -0.010874694 -0.010649336 0.2449217 16.496681 + 30000 2.348814e-06 0.033396866 -0.010912585 -0.010683036 0.24650812 16.46129 +Loop time of 96.3898 on 1 procs for 10000 steps with 17392 atoms + +Performance: 896360.661 tau/day, 103.745 timesteps/s, 1.804 Matom-step/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.4048 | 2.4048 | 2.4048 | 0.0 | 2.49 +Bond | 89.472 | 89.472 | 89.472 | 0.0 | 92.82 +Neigh | 0.25526 | 0.25526 | 0.25526 | 0.0 | 0.26 +Comm | 0.0489 | 0.0489 | 0.0489 | 0.0 | 0.05 +Output | 1.6355 | 1.6355 | 1.6355 | 0.0 | 1.70 +Modify | 1.8578 | 1.8578 | 1.8578 | 0.0 | 1.93 +Other | | 0.7153 | | | 0.74 + +Nlocal: 17392 ave 17392 max 17392 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 77 ave 77 max 77 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 102662 ave 102662 max 102662 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 102662 +Ave neighs/atom = 5.9028289 +Ave special neighs/atom = 13.444802 +Neighbor list builds = 23 +Dangerous builds = 0 + 10000 +ERROR: Unknown command: 10000 (../input.cpp:314) +Last input line: 10000 diff --git a/examples/gjf/README b/examples/gjf/README new file mode 100644 index 00000000000..f7c955080f7 --- /dev/null +++ b/examples/gjf/README @@ -0,0 +1,47 @@ +LAMMPS GJ THERMOSTAT EXAMPLE + +Required LAMMPS packages: EXTRA-FIX, MOLECULE, EXTRA-PAIR + +This directory contains the ingredients to run an NVT simulation using the +GJ thermostats. + +Example: + +NP=4 #number of processors +mpirun -np $NP lmp_mpi -in.gjf.vhalf + +Compared to other thermostats, the GJ thermostat allows for larger timesteps +with the correct Boltzmann statistics. A comparison using averaged properties +from this example's input file is shown below. 'X' denotes a failed simulation. +The theoretical value for KE is 1.1168 eV. + +POTENTIAL ENERGY (eV) +| Δt || 0.01 | 0.05 | 0.10 | 0.11 | 0.12 | 0.13 | 0.14 | +|===================||========|========|========|========|========|========|========| +| gjf half || -55.11 | -55.11 | -55.11 | -55.11 | -55.11 | -55.10 | -55.07 | +| gjf full || -55.11 | -55.11 | -55.11 | -55.11 | -55.11 | -55.10 | -55.07 | +| langevin || -55.11 | -55.07 | -54.87 | -54.79 | -54.65 | X | X | +| nvt (Nose-Hoover) || -55.14 | -55.07 | -54.90 | -54.84 | -54.76 | X | X | +|-------------------||--------|--------|--------|--------|--------|--------|--------| + +KINETIC ENERGY (eV) +| Δt || 0.01 | 0.05 | 0.10 | 0.11 | 0.12 | 0.13 | 0.14 | +|===================||========|========|========|========|========|========|========| +| gjf half || 1.117 | 1.116 | 1.119 | 1.119 | 1.123 | 1.136 | 1.170 | +| gjf full || 1.116 | 1.071 | 0.938 | 0.898 | 0.858 | 0.817 | 0.780 | +| langevin || 1.110 | 1.113 | 1.121 | 1.129 | 1.157 | X | X | +| nvt (Nose-Hoover) || 1.083 | 1.109 | 1.112 | 1.113 | 1.114 | X | X | +|-------------------||--------|--------|--------|--------|--------|--------|--------| + + +Script Commands: +-- +fix lang all gjf 10 10 1 26488 +-- +fix lang all gjf 10 10 1 26488 vel vfull +-- +fix nve all nve +fix lang all langevin 10 10 1 26488 +-- +fix noho all nvt temp 10 10 1 +-- \ No newline at end of file diff --git a/examples/gjf/README.md b/examples/gjf/README.md deleted file mode 100644 index e6886cb2dd0..00000000000 --- a/examples/gjf/README.md +++ /dev/null @@ -1,13 +0,0 @@ -# LAMMPS GJF-2GJ THERMOSTAT EXAMPLE - -## GJF-2GJ THERMOSTAT - -This directory contains the ingredients to run an NVT simulation using the GJF-2GJ thermostat. - -Example: -``` -NP=4 #number of processors -mpirun -np $NP lmp_mpi -in.gjf.vhalf -``` - -## Required LAMMPS packages: MOLECULE package diff --git a/examples/gjf/in.gjf.vfull b/examples/gjf/in.gjf.vfull index 40512ac37ab..fad6df4a9b2 100644 --- a/examples/gjf/in.gjf.vfull +++ b/examples/gjf/in.gjf.vfull @@ -1,23 +1,25 @@ -# GJF-2GJ thermostat +# GJ thermostat units metal atom_style full boundary p p p read_data argon.lmp - include ff-argon.lmp velocity all create 10 2357 mom yes dist gaussian - neighbor 1 bin timestep 0.1 -fix lang all langevin 10 10 1 26488 gjf vfull -fix nve all nve +compute myKE all ke +compute myPE all pe + +fix lang all gjf 10 10 1 26488 vel vfull method 1 -thermo 200 run 5000 +fix energies all ave/time 1 20000 20000 c_myKE c_myPE #file ave.out +thermo 2000 +run 35000 \ No newline at end of file diff --git a/examples/gjf/in.gjf.vhalf b/examples/gjf/in.gjf.vhalf index 63fb8bd4679..2f5c482928f 100644 --- a/examples/gjf/in.gjf.vhalf +++ b/examples/gjf/in.gjf.vhalf @@ -1,23 +1,25 @@ -# GJF-2GJ thermostat +# GJ thermostat units metal atom_style full boundary p p p read_data argon.lmp - include ff-argon.lmp velocity all create 10 2357 mom yes dist gaussian - neighbor 1 bin timestep 0.1 -fix lang all langevin 10 10 1 26488 gjf vhalf -fix nve all nve +compute myKE all ke +compute myPE all pe + +fix lang all gjf 10 10 1 26488 -thermo 200 run 5000 +fix energies all ave/time 1 20000 20000 c_myKE c_myPE #file ave.out +thermo 2000 +run 35000 \ No newline at end of file diff --git a/examples/gjf/log.15Oct19.gjf.vfull.g++.1 b/examples/gjf/log.15Oct19.gjf.vfull.g++.1 deleted file mode 100644 index e3e9cce1248..00000000000 --- a/examples/gjf/log.15Oct19.gjf.vfull.g++.1 +++ /dev/null @@ -1,125 +0,0 @@ -LAMMPS (19 Sep 2019) - using 1 OpenMP thread(s) per MPI task -# GJF-2GJ thermostat - -units metal -atom_style full - -boundary p p p -read_data argon.lmp - orthogonal box = (0 0 0) to (32.146 32.146 32.146) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 864 atoms - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000150019 secs - read_data CPU = 0.001946 secs - -include ff-argon.lmp -############################# -#Atoms types - mass - charge# -############################# -#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# - -variable Ar equal 1 - -############# -#Atom Masses# -############# - -mass ${Ar} 39.903 -mass 1 39.903 - -########################### -#Pair Potentials - Tersoff# -########################### - -pair_style lj/cubic -pair_coeff * * 0.0102701 3.42 - - -velocity all create 10 2357 mom yes dist gaussian - -neighbor 1 bin - -timestep 0.1 - -fix lang all langevin 10 10 1 26488 gjf vfull -fix nve all nve - -thermo 200 -run 5000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.94072 - ghost atom cutoff = 6.94072 - binsize = 3.47036, bins = 10 10 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cubic, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.875 | 6.875 | 6.875 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 11.080223 -56.207655 0 -54.97164 37.215524 - 200 8.2588471 -55.073602 0 -54.152316 339.80416 - 400 8.1427292 -55.072244 0 -54.16391 338.91883 - 600 8.7595618 -55.066739 0 -54.089596 344.25426 - 800 8.550633 -55.148315 0 -54.194479 318.9385 - 1000 8.5394337 -55.125709 0 -54.173122 326.59471 - 1200 8.565973 -55.114892 0 -54.159345 328.5193 - 1400 8.2092914 -55.109233 0 -54.193475 329.56161 - 1600 8.209495 -55.138161 0 -54.22238 321.39971 - 1800 8.4039924 -55.13355 0 -54.196072 322.64214 - 2000 8.4548937 -55.062994 0 -54.119838 343.29888 - 2200 8.3775139 -55.13364 0 -54.199116 323.63744 - 2400 8.537332 -55.163702 0 -54.21135 315.62864 - 2600 8.672488 -55.112054 0 -54.144625 330.1106 - 2800 8.3000218 -55.147275 0 -54.221396 318.73112 - 3000 8.3552421 -55.135164 0 -54.203124 323.53075 - 3200 8.4126798 -55.135753 0 -54.197306 321.48817 - 3400 8.4986413 -55.135408 0 -54.187372 323.42951 - 3600 8.38431 -55.103932 0 -54.16865 330.68929 - 3800 8.8262454 -55.103648 0 -54.119067 332.97779 - 4000 7.9658136 -55.120402 0 -54.231803 324.9595 - 4200 8.2265544 -55.129011 0 -54.211327 323.87069 - 4400 8.1253738 -55.153089 0 -54.246691 316.304 - 4600 8.2010823 -55.124053 0 -54.20921 325.98402 - 4800 8.5512149 -55.075877 0 -54.121976 338.30137 - 5000 8.4737659 -55.158604 0 -54.213343 316.22418 -Loop time of 2.73236 on 1 procs for 5000 steps with 864 atoms - -Performance: 15810.507 ns/day, 0.002 hours/ns, 1829.920 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.4262 | 1.4262 | 1.4262 | 0.0 | 52.20 -Bond | 0.00042836 | 0.00042836 | 0.00042836 | 0.0 | 0.02 -Neigh | 0.12819 | 0.12819 | 0.12819 | 0.0 | 4.69 -Comm | 0.058611 | 0.058611 | 0.058611 | 0.0 | 2.15 -Output | 0.00047283 | 0.00047283 | 0.00047283 | 0.0 | 0.02 -Modify | 1.0924 | 1.0924 | 1.0924 | 0.0 | 39.98 -Other | | 0.02605 | | | 0.95 - -Nlocal: 864 ave 864 max 864 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1593 ave 1593 max 1593 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 18143 ave 18143 max 18143 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 18143 -Ave neighs/atom = 20.9988 -Ave special neighs/atom = 0 -Neighbor list builds = 158 -Dangerous builds = 5 - - -Total wall time: 0:00:02 diff --git a/examples/gjf/log.15Oct19.gjf.vfull.g++.4 b/examples/gjf/log.15Oct19.gjf.vfull.g++.4 deleted file mode 100644 index 95caed5dc92..00000000000 --- a/examples/gjf/log.15Oct19.gjf.vfull.g++.4 +++ /dev/null @@ -1,125 +0,0 @@ -LAMMPS (19 Sep 2019) - using 1 OpenMP thread(s) per MPI task -# GJF-2GJ thermostat - -units metal -atom_style full - -boundary p p p -read_data argon.lmp - orthogonal box = (0 0 0) to (32.146 32.146 32.146) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 864 atoms - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000556268 secs - read_data CPU = 0.003817 secs - -include ff-argon.lmp -############################# -#Atoms types - mass - charge# -############################# -#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# - -variable Ar equal 1 - -############# -#Atom Masses# -############# - -mass ${Ar} 39.903 -mass 1 39.903 - -########################### -#Pair Potentials - Tersoff# -########################### - -pair_style lj/cubic -pair_coeff * * 0.0102701 3.42 - - -velocity all create 10 2357 mom yes dist gaussian - -neighbor 1 bin - -timestep 0.1 - -fix lang all langevin 10 10 1 26488 gjf vfull -fix nve all nve - -thermo 200 -run 5000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.94072 - ghost atom cutoff = 6.94072 - binsize = 3.47036, bins = 10 10 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cubic, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.808 | 6.808 | 6.808 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 11.080228 -56.207655 0 -54.971639 37.215541 - 200 8.4818184 -55.127334 0 -54.181174 324.96159 - 400 8.5960916 -55.09236 0 -54.133453 334.83136 - 600 8.1607556 -55.073136 0 -54.162791 339.035 - 800 8.8350489 -55.133382 0 -54.147819 324.48149 - 1000 8.5692704 -55.118463 0 -54.162548 327.26328 - 1200 8.4174147 -55.126297 0 -54.187322 324.4248 - 1400 8.6362603 -55.123075 0 -54.159688 326.7798 - 1600 8.222512 -55.153799 0 -54.236565 317.8147 - 1800 8.324523 -55.116698 0 -54.188085 327.35373 - 2000 7.9615959 -55.155825 0 -54.267697 315.37215 - 2200 8.495968 -55.083943 0 -54.136205 336.67775 - 2400 7.7926986 -55.044816 0 -54.175529 344.87758 - 2600 8.1551351 -55.069404 0 -54.159687 339.60901 - 2800 8.2593599 -55.084151 0 -54.162807 336.54935 - 3000 8.2860869 -55.110296 0 -54.185971 328.99074 - 3200 8.4074534 -55.123576 0 -54.185712 326.06823 - 3400 8.6694364 -55.128925 0 -54.161836 324.67512 - 3600 8.5718984 -55.129861 0 -54.173653 325.20586 - 3800 8.508102 -55.099093 0 -54.150001 333.91437 - 4000 8.2966658 -55.117782 0 -54.192276 327.13516 - 4200 8.7641728 -55.135792 0 -54.158136 324.00844 - 4400 8.8827909 -55.096369 0 -54.10548 335.08467 - 4600 8.7666577 -55.127213 0 -54.149279 326.15539 - 4800 8.6670762 -55.163395 0 -54.19657 316.48383 - 5000 8.1893094 -55.073756 0 -54.160226 337.95271 -Loop time of 0.870594 on 4 procs for 5000 steps with 864 atoms - -Performance: 49621.267 ns/day, 0.000 hours/ns, 5743.202 timesteps/s -96.5% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.33582 | 0.35125 | 0.3724 | 2.3 | 40.35 -Bond | 0.00030267 | 0.00031316 | 0.00033538 | 0.0 | 0.04 -Neigh | 0.034246 | 0.03479 | 0.035904 | 0.4 | 4.00 -Comm | 0.15068 | 0.17419 | 0.19191 | 3.6 | 20.01 -Output | 0.00044776 | 0.00054703 | 0.00083177 | 0.0 | 0.06 -Modify | 0.27679 | 0.28079 | 0.28849 | 0.9 | 32.25 -Other | | 0.02871 | | | 3.30 - -Nlocal: 216 ave 216 max 216 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 888.75 ave 899 max 876 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 4536 ave 4737 max 4335 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 18144 -Ave neighs/atom = 21 -Ave special neighs/atom = 0 -Neighbor list builds = 178 -Dangerous builds = 11 - - -Total wall time: 0:00:00 diff --git a/examples/gjf/log.15Oct19.gjf.vhalf.g++.1 b/examples/gjf/log.15Oct19.gjf.vhalf.g++.1 deleted file mode 100644 index a87b20a8877..00000000000 --- a/examples/gjf/log.15Oct19.gjf.vhalf.g++.1 +++ /dev/null @@ -1,125 +0,0 @@ -LAMMPS (19 Sep 2019) - using 1 OpenMP thread(s) per MPI task -# GJF-2GJ thermostat - -units metal -atom_style full - -boundary p p p -read_data argon.lmp - orthogonal box = (0 0 0) to (32.146 32.146 32.146) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 864 atoms - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000147804 secs - read_data CPU = 0.00194898 secs - -include ff-argon.lmp -############################# -#Atoms types - mass - charge# -############################# -#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# - -variable Ar equal 1 - -############# -#Atom Masses# -############# - -mass ${Ar} 39.903 -mass 1 39.903 - -########################### -#Pair Potentials - Tersoff# -########################### - -pair_style lj/cubic -pair_coeff * * 0.0102701 3.42 - - -velocity all create 10 2357 mom yes dist gaussian - -neighbor 1 bin - -timestep 0.1 - -fix lang all langevin 10 10 1 26488 gjf vhalf -fix nve all nve - -thermo 200 -run 5000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.94072 - ghost atom cutoff = 6.94072 - binsize = 3.47036, bins = 10 10 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cubic, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.5 | 6.5 | 6.5 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 11.080223 -56.207655 0 -54.97164 37.215524 - 200 9.8808568 -55.073602 0 -53.971378 345.62207 - 400 9.8712816 -55.072244 0 -53.971088 345.11889 - 600 10.528988 -55.066739 0 -53.892214 350.60093 - 800 10.167171 -55.148315 0 -54.014152 324.73679 - 1000 10.029026 -55.125709 0 -54.006956 331.93766 - 1200 10.194424 -55.114892 0 -53.977688 334.36032 - 1400 9.3473846 -55.109233 0 -54.066518 333.64378 - 1600 9.7774071 -55.138161 0 -54.047477 327.02358 - 1800 9.9814275 -55.13355 0 -54.020107 328.30017 - 2000 10.2515 -55.062994 0 -53.919424 349.74304 - 2200 9.8126922 -55.13364 0 -54.039019 328.78521 - 2400 10.044314 -55.163702 0 -54.043244 321.03397 - 2600 10.543316 -55.112054 0 -53.935932 336.82099 - 2800 9.7874375 -55.147275 0 -54.055472 324.06626 - 3000 9.7703821 -55.135164 0 -54.045263 328.60665 - 3200 10.141958 -55.135753 0 -54.004402 327.69084 - 3400 10.160576 -55.135408 0 -54.00198 329.39063 - 3600 10.044652 -55.103932 0 -53.983436 336.64469 - 3800 10.662403 -55.103648 0 -53.914241 339.56382 - 4000 9.2921047 -55.120402 0 -54.083853 329.71671 - 4200 9.8744553 -55.129011 0 -54.027501 329.78147 - 4400 9.4085964 -55.153089 0 -54.103546 320.90673 - 4600 9.5463801 -55.124053 0 -54.05914 330.80941 - 4800 10.223884 -55.075877 0 -53.935387 344.30099 - 5000 9.6243338 -55.158604 0 -54.084996 320.3511 -Loop time of 2.29551 on 1 procs for 5000 steps with 864 atoms - -Performance: 18819.358 ns/day, 0.001 hours/ns, 2178.166 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.4393 | 1.4393 | 1.4393 | 0.0 | 62.70 -Bond | 0.0004441 | 0.0004441 | 0.0004441 | 0.0 | 0.02 -Neigh | 0.12136 | 0.12136 | 0.12136 | 0.0 | 5.29 -Comm | 0.059342 | 0.059342 | 0.059342 | 0.0 | 2.59 -Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.02 -Modify | 0.64937 | 0.64937 | 0.64937 | 0.0 | 28.29 -Other | | 0.02522 | | | 1.10 - -Nlocal: 864 ave 864 max 864 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1593 ave 1593 max 1593 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 18143 ave 18143 max 18143 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 18143 -Ave neighs/atom = 20.9988 -Ave special neighs/atom = 0 -Neighbor list builds = 158 -Dangerous builds = 5 - - -Total wall time: 0:00:02 diff --git a/examples/gjf/log.15Oct19.gjf.vhalf.g++.4 b/examples/gjf/log.15Oct19.gjf.vhalf.g++.4 deleted file mode 100644 index a70a67a89c1..00000000000 --- a/examples/gjf/log.15Oct19.gjf.vhalf.g++.4 +++ /dev/null @@ -1,125 +0,0 @@ -LAMMPS (19 Sep 2019) - using 1 OpenMP thread(s) per MPI task -# GJF-2GJ thermostat - -units metal -atom_style full - -boundary p p p -read_data argon.lmp - orthogonal box = (0 0 0) to (32.146 32.146 32.146) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 864 atoms - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - special bonds CPU = 0.000315903 secs - read_data CPU = 0.0653752 secs - -include ff-argon.lmp -############################# -#Atoms types - mass - charge# -############################# -#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# - -variable Ar equal 1 - -############# -#Atom Masses# -############# - -mass ${Ar} 39.903 -mass 1 39.903 - -########################### -#Pair Potentials - Tersoff# -########################### - -pair_style lj/cubic -pair_coeff * * 0.0102701 3.42 - - -velocity all create 10 2357 mom yes dist gaussian - -neighbor 1 bin - -timestep 0.1 - -fix lang all langevin 10 10 1 26488 gjf vhalf -fix nve all nve - -thermo 200 -run 5000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.94072 - ghost atom cutoff = 6.94072 - binsize = 3.47036, bins = 10 10 10 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cubic, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.433 | 6.433 | 6.433 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 11.080228 -56.207655 0 -54.971639 37.215541 - 200 9.8046716 -55.127334 0 -54.033608 329.70647 - 400 10.174622 -55.09236 0 -53.957366 340.49331 - 600 9.9812299 -55.073136 0 -53.959714 345.56477 - 800 10.512874 -55.133382 0 -53.960655 330.4996 - 1000 9.9587885 -55.118463 0 -54.007545 332.24728 - 1200 10.236607 -55.126297 0 -53.984388 330.94998 - 1400 10.134679 -55.123075 0 -53.992537 332.15441 - 1600 9.8934078 -55.153799 0 -54.050174 323.80795 - 1800 10.064966 -55.116698 0 -53.993936 333.59644 - 2000 9.6736107 -55.155825 0 -54.076719 321.5129 - 2200 10.264537 -55.083943 0 -53.938918 343.02135 - 2400 9.5640032 -55.044816 0 -53.977937 351.23099 - 2600 9.6581077 -55.069404 0 -53.992028 344.99996 - 2800 9.9622575 -55.084151 0 -53.972846 342.6574 - 3000 9.8724909 -55.110296 0 -54.009005 334.68094 - 3200 10.032027 -55.123576 0 -54.004488 331.89534 - 3400 10.221132 -55.128925 0 -53.988742 330.24082 - 3600 10.085802 -55.129861 0 -54.004774 330.63601 - 3800 10.098545 -55.099093 0 -53.972585 339.61905 - 4000 10.000257 -55.117782 0 -54.002238 333.24569 - 4200 10.20477 -55.135792 0 -53.997435 329.17565 - 4400 10.545132 -55.096369 0 -53.920044 341.04725 - 4600 10.376108 -55.127213 0 -53.969743 331.92825 - 4800 10.247392 -55.163395 0 -54.020283 322.15219 - 5000 9.7753102 -55.073756 0 -53.983305 343.64146 -Loop time of 1.19785 on 4 procs for 5000 steps with 864 atoms - -Performance: 36064.674 ns/day, 0.001 hours/ns, 4174.152 timesteps/s -88.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.36387 | 0.38652 | 0.44086 | 5.1 | 32.27 -Bond | 0.00028847 | 0.00030833 | 0.000338 | 0.0 | 0.03 -Neigh | 0.033934 | 0.034959 | 0.036917 | 0.6 | 2.92 -Comm | 0.39292 | 0.47821 | 0.52198 | 7.3 | 39.92 -Output | 0.00050343 | 0.0012343 | 0.0023338 | 1.9 | 0.10 -Modify | 0.1605 | 0.17963 | 0.19457 | 2.9 | 15.00 -Other | | 0.117 | | | 9.77 - -Nlocal: 216 ave 216 max 216 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 888.75 ave 899 max 876 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 4536 ave 4737 max 4335 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 18144 -Ave neighs/atom = 21 -Ave special neighs/atom = 0 -Neighbor list builds = 178 -Dangerous builds = 11 - - -Total wall time: 0:00:01 diff --git a/examples/gjf/log.2Apr25.gjf.vfull.g++.1 b/examples/gjf/log.2Apr25.gjf.vfull.g++.1 new file mode 100644 index 00000000000..ca739b3a22f --- /dev/null +++ b/examples/gjf/log.2Apr25.gjf.vfull.g++.1 @@ -0,0 +1,193 @@ +LAMMPS (2 Apr 2025 - Development - d4867ab55e-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# GJ thermostat + +units metal +atom_style full + +boundary p p p +read_data argon.lmp +Reading data file ... + orthogonal box = (0 0 0) to (32.146 32.146 32.146) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 864 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.007 seconds +include ff-argon.lmp +############################# +#Atoms types - mass - charge# +############################# +#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# + +variable Ar equal 1 + +############# +#Atom Masses# +############# + +mass ${Ar} 39.903 +mass 1 39.903 + +########################### +#Pair Potentials - Tersoff# +########################### + +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + + +velocity all create 10 2357 mom yes dist gaussian +neighbor 1 bin + +timestep 0.1 + +compute myKE all ke +compute myPE all pe + +fix lang all gjf 10 10 1 26488 vel vfull method 1 + +run 5000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- GJ methods: doi:10.1080/00268976.2019.1662506 + +@Article{gronbech-jensen_complete_2020, +title = {Complete set of stochastic Verlet-type thermostats for correct Langevin simulations}, +volume = {118}, +number = {8}, +url = {https://www.tandfonline.com/doi/full/10.1080/00268976.2019.1662506}, +doi = {10.1080/00268976.2019.1662506}, +journal = {Molecular Physics}, +author = {Grønbech-Jensen, Niels}, +year = {2020} +} + +- GJ-I vfull method: doi:10.1080/00268976.2012.760055 + +@Article{gronbech-jensen_simple_2013, +title = {A simple and effective Verlet-type algorithm for simulating Langevin dynamics}, +volume = {111}, +url = {http://www.tandfonline.com/doi/abs/10.1080/00268976.2012.760055}, +doi = {10.1080/00268976.2012.760055}, +pages = {983-991}, +number = {8}, +journal = {Molecular Physics}, +author = {Grønbech-Jensen, Niels and Farago, Oded}, +year = {2013} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.9407173 + ghost atom cutoff = 6.9407173 + binsize = 3.4703587, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.481 | 6.481 | 6.481 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 10 -56.207652 0 -55.092137 33.341103 + 5000 8.4535562 -55.150518 0 -54.207511 318.20862 +Loop time of 2.26831 on 1 procs for 5000 steps with 864 atoms + +Performance: 19044.977 ns/day, 0.001 hours/ns, 2204.280 timesteps/s, 1.904 Matom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.2802 | 1.2802 | 1.2802 | 0.0 | 56.44 +Bond | 0.00051213 | 0.00051213 | 0.00051213 | 0.0 | 0.02 +Neigh | 0.27007 | 0.27007 | 0.27007 | 0.0 | 11.91 +Comm | 0.057527 | 0.057527 | 0.057527 | 0.0 | 2.54 +Output | 6.3876e-05 | 6.3876e-05 | 6.3876e-05 | 0.0 | 0.00 +Modify | 0.63364 | 0.63364 | 0.63364 | 0.0 | 27.93 +Other | | 0.02635 | | | 1.16 + +Nlocal: 864 ave 864 max 864 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1593 ave 1593 max 1593 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18143 ave 18143 max 18143 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18143 +Ave neighs/atom = 20.998843 +Ave special neighs/atom = 0 +Neighbor list builds = 258 +Dangerous builds = 0 + +fix energies all ave/time 1 20000 20000 c_myKE c_myPE #file ave.out + +thermo 2000 +run 35000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.481 | 6.481 | 6.481 Mbytes + Step Temp E_pair E_mol TotEng Press + 5000 8.4535562 -55.150518 0 -54.207511 318.20862 + 6000 8.4899401 -55.108242 0 -54.161176 331.10703 + 8000 8.3618893 -55.092171 0 -54.15939 334.11831 + 10000 8.8684311 -55.100316 0 -54.111029 334.09931 + 12000 8.4339192 -55.07343 0 -54.132614 340.00487 + 14000 8.072393 -55.115121 0 -54.214633 327.98965 + 16000 8.3420289 -55.077813 0 -54.147247 337.74926 + 18000 8.3803911 -55.12201 0 -54.187164 326.10485 + 20000 8.4676985 -55.176339 0 -54.231754 311.57092 + 22000 8.8560138 -55.110505 0 -54.122603 330.66179 + 24000 8.3187826 -55.120592 0 -54.192619 327.01148 + 26000 8.0327666 -55.116664 0 -54.220596 326.25179 + 28000 8.3672169 -55.130413 0 -54.197037 324.2368 + 30000 8.1669275 -55.057678 0 -54.146645 344.9168 + 32000 8.3819314 -55.08989 0 -54.154873 335.45317 + 34000 8.109088 -55.17222 0 -54.267639 310.83717 + 36000 8.3048574 -55.079475 0 -54.153056 338.04291 + 38000 8.8708544 -55.108991 0 -54.119434 330.70097 + 40000 8.4012779 -55.080817 0 -54.143642 338.54326 +Loop time of 18.9699 on 1 procs for 35000 steps with 864 atoms + +Performance: 15941.040 ns/day, 0.002 hours/ns, 1845.028 timesteps/s, 1.594 Matom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 11.593 | 11.593 | 11.593 | 0.0 | 61.11 +Bond | 0.0041801 | 0.0041801 | 0.0041801 | 0.0 | 0.02 +Neigh | 2.2671 | 2.2671 | 2.2671 | 0.0 | 11.95 +Comm | 0.42339 | 0.42339 | 0.42339 | 0.0 | 2.23 +Output | 0.00062204 | 0.00062204 | 0.00062204 | 0.0 | 0.00 +Modify | 4.4976 | 4.4976 | 4.4976 | 0.0 | 23.71 +Other | | 0.1839 | | | 0.97 + +Nlocal: 864 ave 864 max 864 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1592 ave 1592 max 1592 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18144 ave 18144 max 18144 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18144 +Ave neighs/atom = 21 +Ave special neighs/atom = 0 +Neighbor list builds = 2122 +Dangerous builds = 0 +Total wall time: 0:00:21 diff --git a/examples/gjf/log.2Apr25.gjf.vfull.g++.4 b/examples/gjf/log.2Apr25.gjf.vfull.g++.4 new file mode 100644 index 00000000000..93466e8dfea --- /dev/null +++ b/examples/gjf/log.2Apr25.gjf.vfull.g++.4 @@ -0,0 +1,193 @@ +LAMMPS (2 Apr 2025 - Development - d4867ab55e-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# GJ thermostat + +units metal +atom_style full + +boundary p p p +read_data argon.lmp +Reading data file ... + orthogonal box = (0 0 0) to (32.146 32.146 32.146) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 864 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.002 seconds + read_data CPU = 0.015 seconds +include ff-argon.lmp +############################# +#Atoms types - mass - charge# +############################# +#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# + +variable Ar equal 1 + +############# +#Atom Masses# +############# + +mass ${Ar} 39.903 +mass 1 39.903 + +########################### +#Pair Potentials - Tersoff# +########################### + +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + + +velocity all create 10 2357 mom yes dist gaussian +neighbor 1 bin + +timestep 0.1 + +compute myKE all ke +compute myPE all pe + +fix lang all gjf 10 10 1 26488 vel vfull method 1 + +run 5000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- GJ methods: doi:10.1080/00268976.2019.1662506 + +@Article{gronbech-jensen_complete_2020, +title = {Complete set of stochastic Verlet-type thermostats for correct Langevin simulations}, +volume = {118}, +number = {8}, +url = {https://www.tandfonline.com/doi/full/10.1080/00268976.2019.1662506}, +doi = {10.1080/00268976.2019.1662506}, +journal = {Molecular Physics}, +author = {Grønbech-Jensen, Niels}, +year = {2020} +} + +- GJ-I vfull method: doi:10.1080/00268976.2012.760055 + +@Article{gronbech-jensen_simple_2013, +title = {A simple and effective Verlet-type algorithm for simulating Langevin dynamics}, +volume = {111}, +url = {http://www.tandfonline.com/doi/abs/10.1080/00268976.2012.760055}, +doi = {10.1080/00268976.2012.760055}, +pages = {983-991}, +number = {8}, +journal = {Molecular Physics}, +author = {Grønbech-Jensen, Niels and Farago, Oded}, +year = {2013} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.9407173 + ghost atom cutoff = 6.9407173 + binsize = 3.4703587, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.427 | 6.427 | 6.427 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 10 -56.207652 0 -55.092137 33.341103 + 5000 7.946377 -55.076514 0 -54.190084 337.31999 +Loop time of 2.0998 on 4 procs for 5000 steps with 864 atoms + +Performance: 20573.405 ns/day, 0.001 hours/ns, 2381.181 timesteps/s, 2.057 Matom-step/s +65.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.53641 | 0.54389 | 0.54721 | 0.6 | 25.90 +Bond | 0.00056487 | 0.0006195 | 0.00068462 | 0.0 | 0.03 +Neigh | 0.10567 | 0.1086 | 0.11128 | 0.7 | 5.17 +Comm | 0.96913 | 0.97758 | 0.98191 | 0.5 | 46.56 +Output | 0.00025213 | 0.00025642 | 0.00026405 | 0.0 | 0.01 +Modify | 0.25061 | 0.25105 | 0.25172 | 0.1 | 11.96 +Other | | 0.2178 | | | 10.37 + +Nlocal: 216 ave 216 max 216 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 884.75 ave 885 max 884 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 4536 ave 4737 max 4335 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 18144 +Ave neighs/atom = 21 +Ave special neighs/atom = 0 +Neighbor list builds = 273 +Dangerous builds = 0 + +fix energies all ave/time 1 20000 20000 c_myKE c_myPE #file ave.out + +thermo 2000 +run 35000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.428 | 6.428 | 6.428 Mbytes + Step Temp E_pair E_mol TotEng Press + 5000 7.946377 -55.076514 0 -54.190084 337.31999 + 6000 8.2565866 -55.129244 0 -54.208209 324.57967 + 8000 7.9942397 -55.101417 0 -54.209648 331.24127 + 10000 8.5413968 -55.083292 0 -54.130486 337.82599 + 12000 8.3682078 -55.090905 0 -54.157419 335.08066 + 14000 8.5082065 -55.085051 0 -54.135948 336.2765 + 16000 8.1944037 -55.090733 0 -54.176635 334.03786 + 18000 8.2607106 -55.030131 0 -54.108637 352.49892 + 20000 8.1154691 -55.104072 0 -54.198779 330.14203 + 22000 8.5592601 -55.152019 0 -54.197221 318.03507 + 24000 8.3182914 -55.115242 0 -54.187324 328.46084 + 26000 8.3691375 -55.125275 0 -54.191685 325.43673 + 28000 8.531632 -55.107097 0 -54.155381 331.42771 + 30000 8.1102222 -55.099011 0 -54.194304 332.04678 + 32000 8.5558571 -55.077016 0 -54.122598 339.87746 + 34000 8.4213946 -55.097068 0 -54.157649 333.34935 + 36000 8.0936615 -55.152202 0 -54.249342 316.20169 + 38000 7.999652 -55.048407 0 -54.156034 345.07945 + 40000 8.6699753 -55.087634 0 -54.120485 337.23709 +Loop time of 17.6726 on 4 procs for 35000 steps with 864 atoms + +Performance: 17111.263 ns/day, 0.001 hours/ns, 1980.470 timesteps/s, 1.711 Matom-step/s +65.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.0739 | 5.1178 | 5.1689 | 1.5 | 28.96 +Bond | 0.0043764 | 0.004688 | 0.0051706 | 0.4 | 0.03 +Neigh | 0.83797 | 0.85506 | 0.87554 | 1.8 | 4.84 +Comm | 6.816 | 6.8932 | 6.9215 | 1.7 | 39.00 +Output | 0.0043624 | 0.0045336 | 0.004998 | 0.4 | 0.03 +Modify | 3.3008 | 3.3033 | 3.3066 | 0.1 | 18.69 +Other | | 1.494 | | | 8.45 + +Nlocal: 216 ave 222 max 210 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 905.5 ave 911 max 899 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 4535.75 ave 4837 max 4218 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 18143 +Ave neighs/atom = 20.998843 +Ave special neighs/atom = 0 +Neighbor list builds = 2140 +Dangerous builds = 0 +Total wall time: 0:00:19 diff --git a/examples/gjf/log.2Apr25.gjf.vhalf.g++.1 b/examples/gjf/log.2Apr25.gjf.vhalf.g++.1 new file mode 100644 index 00000000000..569b13bad6f --- /dev/null +++ b/examples/gjf/log.2Apr25.gjf.vhalf.g++.1 @@ -0,0 +1,192 @@ +LAMMPS (2 Apr 2025 - Development - d4867ab55e-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# GJ thermostat + +units metal +atom_style full + +boundary p p p +read_data argon.lmp +Reading data file ... + orthogonal box = (0 0 0) to (32.146 32.146 32.146) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 864 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.010 seconds +include ff-argon.lmp +############################# +#Atoms types - mass - charge# +############################# +#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# + +variable Ar equal 1 + +############# +#Atom Masses# +############# + +mass ${Ar} 39.903 +mass 1 39.903 + +########################### +#Pair Potentials - Tersoff# +########################### + +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + + +velocity all create 10 2357 mom yes dist gaussian +neighbor 1 bin + +timestep 0.1 + +compute myKE all ke +compute myPE all pe + +fix lang all gjf 10 10 1 26488 + +run 5000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- GJ methods: doi:10.1080/00268976.2019.1662506 + +@Article{gronbech-jensen_complete_2020, +title = {Complete set of stochastic Verlet-type thermostats for correct Langevin simulations}, +volume = {118}, +number = {8}, +url = {https://www.tandfonline.com/doi/full/10.1080/00268976.2019.1662506}, +doi = {10.1080/00268976.2019.1662506}, +journal = {Molecular Physics}, +author = {Grønbech-Jensen, Niels}, +year = {2020} +} + +- GJ-I vhalf method: doi:10.1080/00268976.2019.1570369 + +@Article{jensen_accurate_2019, +title = {Accurate configurational and kinetic statistics in discrete-time Langevin systems}, +volume = {117}, +url = {https://www.tandfonline.com/doi/full/10.1080/00268976.2019.1570369}, +doi = {10.1080/00268976.2019.1570369}, +number = {18}, +journal = {Molecular Physics}, +author = {Jensen, Lucas Frese Grønbech and Grønbech-Jensen, Niels}, +year = {2019} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.9407173 + ghost atom cutoff = 6.9407173 + binsize = 3.4703587, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.481 | 6.481 | 6.481 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 10 -56.207652 0 -55.092137 33.341103 + 5000 9.7731898 -55.150518 0 -54.060304 322.94195 +Loop time of 2.28421 on 1 procs for 5000 steps with 864 atoms + +Performance: 18912.438 ns/day, 0.001 hours/ns, 2188.940 timesteps/s, 1.891 Matom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.2715 | 1.2715 | 1.2715 | 0.0 | 55.66 +Bond | 0.00057126 | 0.00057126 | 0.00057126 | 0.0 | 0.03 +Neigh | 0.27008 | 0.27008 | 0.27008 | 0.0 | 11.82 +Comm | 0.057938 | 0.057938 | 0.057938 | 0.0 | 2.54 +Output | 6.1954e-05 | 6.1954e-05 | 6.1954e-05 | 0.0 | 0.00 +Modify | 0.658 | 0.658 | 0.658 | 0.0 | 28.81 +Other | | 0.0261 | | | 1.14 + +Nlocal: 864 ave 864 max 864 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1593 ave 1593 max 1593 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18143 ave 18143 max 18143 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18143 +Ave neighs/atom = 20.998843 +Ave special neighs/atom = 0 +Neighbor list builds = 258 +Dangerous builds = 0 + +fix energies all ave/time 1 20000 20000 c_myKE c_myPE #file ave.out + +thermo 2000 +run 35000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.481 | 6.481 | 6.481 Mbytes + Step Temp E_pair E_mol TotEng Press + 5000 9.7731898 -55.150518 0 -54.060304 322.94195 + 6000 10.024842 -55.108242 0 -53.989956 336.6125 + 8000 10.118994 -55.092171 0 -53.963382 340.42078 + 10000 10.541359 -55.100316 0 -53.924412 340.09986 + 12000 10.023234 -55.07343 0 -53.955323 345.70551 + 14000 9.5912018 -55.115121 0 -54.045208 333.43739 + 16000 9.9450498 -55.077813 0 -53.968428 343.49906 + 18000 10.113744 -55.12201 0 -53.993806 332.32214 + 20000 9.9345204 -55.176339 0 -54.068128 316.83219 + 22000 10.585719 -55.110505 0 -53.929652 336.86599 + 24000 10.024757 -55.120592 0 -54.002315 333.13056 + 26000 9.7787474 -55.116664 0 -54.02583 332.51437 + 28000 9.6092087 -55.130413 0 -54.058491 328.69165 + 30000 9.8245787 -55.057678 0 -53.961731 350.86255 + 32000 10.066994 -55.08989 0 -53.966902 341.49724 + 34000 9.5677059 -55.17222 0 -54.104928 316.06902 + 36000 9.7252627 -55.079475 0 -53.994608 343.13769 + 38000 10.438984 -55.108991 0 -53.944506 336.32562 + 40000 10.238268 -55.080817 0 -53.938723 345.13228 +Loop time of 19.138 on 1 procs for 35000 steps with 864 atoms + +Performance: 15801.041 ns/day, 0.002 hours/ns, 1828.824 timesteps/s, 1.580 Matom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 11.568 | 11.568 | 11.568 | 0.0 | 60.44 +Bond | 0.0042372 | 0.0042372 | 0.0042372 | 0.0 | 0.02 +Neigh | 2.2577 | 2.2577 | 2.2577 | 0.0 | 11.80 +Comm | 0.42841 | 0.42841 | 0.42841 | 0.0 | 2.24 +Output | 0.00060128 | 0.00060128 | 0.00060128 | 0.0 | 0.00 +Modify | 4.694 | 4.694 | 4.694 | 0.0 | 24.53 +Other | | 0.1852 | | | 0.97 + +Nlocal: 864 ave 864 max 864 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1592 ave 1592 max 1592 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18144 ave 18144 max 18144 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18144 +Ave neighs/atom = 21 +Ave special neighs/atom = 0 +Neighbor list builds = 2122 +Dangerous builds = 0 +Total wall time: 0:00:21 diff --git a/examples/gjf/log.2Apr25.gjf.vhalf.g++.4 b/examples/gjf/log.2Apr25.gjf.vhalf.g++.4 new file mode 100644 index 00000000000..2b5e19e634b --- /dev/null +++ b/examples/gjf/log.2Apr25.gjf.vhalf.g++.4 @@ -0,0 +1,192 @@ +LAMMPS (2 Apr 2025 - Development - d4867ab55e-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) + using 1 OpenMP thread(s) per MPI task +# GJ thermostat + +units metal +atom_style full + +boundary p p p +read_data argon.lmp +Reading data file ... + orthogonal box = (0 0 0) to (32.146 32.146 32.146) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 864 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.002 seconds + read_data CPU = 0.015 seconds +include ff-argon.lmp +############################# +#Atoms types - mass - charge# +############################# +#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!# + +variable Ar equal 1 + +############# +#Atom Masses# +############# + +mass ${Ar} 39.903 +mass 1 39.903 + +########################### +#Pair Potentials - Tersoff# +########################### + +pair_style lj/cubic +pair_coeff * * 0.0102701 3.42 + + +velocity all create 10 2357 mom yes dist gaussian +neighbor 1 bin + +timestep 0.1 + +compute myKE all ke +compute myPE all pe + +fix lang all gjf 10 10 1 26488 + +run 5000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- GJ methods: doi:10.1080/00268976.2019.1662506 + +@Article{gronbech-jensen_complete_2020, +title = {Complete set of stochastic Verlet-type thermostats for correct Langevin simulations}, +volume = {118}, +number = {8}, +url = {https://www.tandfonline.com/doi/full/10.1080/00268976.2019.1662506}, +doi = {10.1080/00268976.2019.1662506}, +journal = {Molecular Physics}, +author = {Grønbech-Jensen, Niels}, +year = {2020} +} + +- GJ-I vhalf method: doi:10.1080/00268976.2019.1570369 + +@Article{jensen_accurate_2019, +title = {Accurate configurational and kinetic statistics in discrete-time Langevin systems}, +volume = {117}, +url = {https://www.tandfonline.com/doi/full/10.1080/00268976.2019.1570369}, +doi = {10.1080/00268976.2019.1570369}, +number = {18}, +journal = {Molecular Physics}, +author = {Jensen, Lucas Frese Grønbech and Grønbech-Jensen, Niels}, +year = {2019} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.9407173 + ghost atom cutoff = 6.9407173 + binsize = 3.4703587, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.427 | 6.427 | 6.427 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 10 -56.207652 0 -55.092137 33.341103 + 5000 9.3726166 -55.076514 0 -54.030985 342.43571 +Loop time of 2.11818 on 4 procs for 5000 steps with 864 atoms + +Performance: 20394.822 ns/day, 0.001 hours/ns, 2360.512 timesteps/s, 2.039 Matom-step/s +63.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.53987 | 0.54922 | 0.56044 | 1.2 | 25.93 +Bond | 0.00058281 | 0.00063674 | 0.00075153 | 0.0 | 0.03 +Neigh | 0.10821 | 0.10912 | 0.11017 | 0.2 | 5.15 +Comm | 0.96075 | 0.97484 | 0.98645 | 1.1 | 46.02 +Output | 0.00026318 | 0.00026575 | 0.00027192 | 0.0 | 0.01 +Modify | 0.26142 | 0.2634 | 0.26465 | 0.2 | 12.44 +Other | | 0.2207 | | | 10.42 + +Nlocal: 216 ave 216 max 216 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 884.75 ave 885 max 884 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 4536 ave 4737 max 4335 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 18144 +Ave neighs/atom = 21 +Ave special neighs/atom = 0 +Neighbor list builds = 273 +Dangerous builds = 0 + +fix energies all ave/time 1 20000 20000 c_myKE c_myPE #file ave.out + +thermo 2000 +run 35000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.428 | 6.428 | 6.428 Mbytes + Step Temp E_pair E_mol TotEng Press + 5000 9.3726166 -55.076514 0 -54.030985 342.43571 + 6000 9.6911866 -55.129244 0 -54.048177 329.72537 + 8000 9.7296551 -55.101417 0 -54.016059 337.46595 + 10000 10.098808 -55.083292 0 -53.956755 343.4122 + 12000 10.114344 -55.090905 0 -53.962635 341.3438 + 14000 10.230012 -55.085051 0 -53.943878 342.45237 + 16000 9.5989709 -55.090733 0 -54.019954 339.07584 + 18000 10.016071 -55.030131 0 -53.912824 358.79514 + 20000 9.7197057 -55.104072 0 -54.019824 335.89619 + 22000 9.959647 -55.152019 0 -54.041005 323.05805 + 24000 10.075138 -55.115242 0 -53.991345 334.76239 + 26000 10.227192 -55.125275 0 -53.984416 332.10131 + 28000 10.177109 -55.107097 0 -53.971825 337.32979 + 30000 9.521036 -55.099011 0 -54.036925 337.10716 + 32000 10.265633 -55.077016 0 -53.93187 346.01018 + 34000 10.173978 -55.097068 0 -53.962146 339.63562 + 36000 9.6032778 -55.152202 0 -54.080942 321.61646 + 38000 9.8802995 -55.048407 0 -53.946245 351.82506 + 40000 10.372288 -55.087634 0 -53.93059 343.34304 +Loop time of 17.867 on 4 procs for 35000 steps with 864 atoms + +Performance: 16925.013 ns/day, 0.001 hours/ns, 1958.914 timesteps/s, 1.693 Matom-step/s +65.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.0932 | 5.1683 | 5.2256 | 2.5 | 28.93 +Bond | 0.0044473 | 0.0048347 | 0.0058137 | 0.8 | 0.03 +Neigh | 0.85262 | 0.8601 | 0.87438 | 0.9 | 4.81 +Comm | 6.8164 | 6.8981 | 6.9859 | 2.6 | 38.61 +Output | 0.0046884 | 0.0047093 | 0.0047322 | 0.0 | 0.03 +Modify | 3.4107 | 3.4186 | 3.4248 | 0.3 | 19.13 +Other | | 1.512 | | | 8.47 + +Nlocal: 216 ave 222 max 210 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 905.5 ave 911 max 899 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 4535.75 ave 4837 max 4218 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 18143 +Ave neighs/atom = 20.998843 +Ave special neighs/atom = 0 +Neighbor list builds = 2140 +Dangerous builds = 0 +Total wall time: 0:00:21 diff --git a/examples/granular/3ps.dat b/examples/granular/3ps.dat new file mode 100644 index 00000000000..88360e2d063 --- /dev/null +++ b/examples/granular/3ps.dat @@ -0,0 +1,20 @@ +LAMMPS data file + +3 atoms +2 atom types + +-0.03 0.03 xlo xhi +-0.02 0.02 ylo yhi +-0.02 0.02 zlo zhi + +Atoms # sphere + +1 2 0.0005 2500 0.005 2.7937481665024794E-05 0.0016005372526493155 0 0 0 +2 1 0.01 2500 0.01 0.0 0.0 0 0 0 +3 1 0.01 2500 0.0 0.0 0.0 0 0 0 + +Velocities + +1 0 0 0 0 0 0 +2 0 0 0 0 0 0 +3 0 0 0 0 0 0 diff --git a/examples/granular/data.particles b/examples/granular/data.particles deleted file mode 100644 index c9f3bd7a9cf..00000000000 --- a/examples/granular/data.particles +++ /dev/null @@ -1,18 +0,0 @@ -Python generated LAMMPS data file - -2 atoms -1 atom types - -0 0.08 xlo xhi -0 0.04 ylo yhi -0 0.08 zlo zhi - -Atoms # sphere - -1 1 0.004 2500 0.04 0.02 0.04 0 0 0 -2 1 0.004 2500 0.04 0.02 0.04416 0 0 0 - -Velocities - -1 0.0 0.0 1 0 0 0 -2 0.0 0.0 -1 0 0 0 diff --git a/examples/granular/in.restitution b/examples/granular/in.restitution index e441ed67a75..e1959c9db39 100644 --- a/examples/granular/in.restitution +++ b/examples/granular/in.restitution @@ -1,24 +1,43 @@ units si atom_style sphere +comm_modify vel yes +boundary p p p -boundary p p f -region box block 0 80e-3 0 40e-3 0 80e-3 open 3 open 4 +region box block -0.01 0.01 -0.01 0.01 0 0.08 create_box 2 box -read_data data.particles add append -group mb type 1 +create_atoms 1 single 0.0 0.0 0.04 +create_atoms 1 single 0.0 0.0 0.04416 +set group all diameter 0.004 density 2500 -pair_style granular -pair_coeff * * hertz/material 1e6 0.8 0.4 tangential mindlin NULL 0.0 0.5 damping coeff_restitution -# pair_coeff * * hooke 1e6 0.5 tangential mindlin 1 1.0 0.0 damping coeff_restitution -comm_modify vel yes +pair_style granular +pair_coeff * * hertz/material 1e6 0.8 0.4 & + tangential mindlin NULL 0.0 0.5 & + damping coeff_restitution +#pair_coeff * * hooke 1e6 0.5 & +# tangential mindlin 1 1.0 0.0 & +# damping coeff_restitution timestep 1e-9 fix 1 all nve/sphere -compute s all stress/atom NULL pair -#dump 1 all custom 2000000 op.dump id x y z vx vy vz -#dump_modify 1 pad 8 -thermo_style custom step ke -run_style verlet -run 10000000 +group a1 id 1 +group a2 id 2 + +velocity a1 set 0 0 1.0 +velocity a2 set 0 0 -1.0 + +compute z1 a1 reduce sum z +compute z2 a2 reduce sum z +compute v1 a1 reduce sum vz +compute v2 a2 reduce sum vz +compute f1 a1 reduce sum fz +compute f2 a2 reduce sum fz +variable dz equal c_z1 - c_z2 + +# dump 1 all custom 2000000 op.dump id x y z vx vy vz + +thermo 10000 +thermo_style custom step ke v_dz c_v1 c_v2 c_f1 c_f2 + +run 1000000 diff --git a/examples/granular/in.sync_verlet b/examples/granular/in.sync_verlet new file mode 100644 index 00000000000..6626c8694d3 --- /dev/null +++ b/examples/granular/in.sync_verlet @@ -0,0 +1,31 @@ +# Example problem demonstrating the use of synchronized_verlet +# Refer https://doi.org/10.1016/j.cpc.2025.109524 for further details + +units si +atom_style sphere +newton off + +boundary p p f +read_data 3ps.dat + +group ps type 1 +group fine type 2 + +pair_style granular +pair_coeff * * hooke 1e4 0.5 tangential linear_history 8235 0 0.5 damping coeff_restitution synchronized_verlet +# pair_coeff * * hertz/material 5e8 0.5 0.3 tangential mindlin NULL 0.0 0.5 damping coeff_restitution #synchronized_verlet + +timestep 1e-6 +fix frz ps freeze +fix g fine gravity 9.81 vector 0 0 -1 +fix 1 fine nve/sphere +fix 2 all wall/gran granular hooke 1e4 0.5 tangential linear_history 8235 0 0.5 damping coeff_restitution zplane $(zlo) $(zhi) + +# dump 1 all custom 3000 op.dump id x y z vx vy vz type diameter + +comm_modify vel yes + +thermo 3000 +thermo_style custom step ke +run_style verlet +run 300000 diff --git a/examples/granular/in.tableting.200 b/examples/granular/in.tableting.200 new file mode 100644 index 00000000000..58fc8dde3ec --- /dev/null +++ b/examples/granular/in.tableting.200 @@ -0,0 +1,153 @@ +##################################### SIMULATION SETTINGS ################################################### + +atom_style sphere 1 +atom_modify map array +comm_modify vel yes +units si +newton off +neighbor 1.0e-3 bin +neigh_modify every 10 delay 60 check no +timestep 4e-6 +#processors 2 2 1 + +############################## SIMULATION BOUNDING BOX AND INSERT PARTICLES ################################# + +boundary f f f +read_data spheres200.data + +#################################### ADD DIE AND ATOM PARAMETERIZATION ###################################### + +variable atomRadius equal 0.44e-3*1.25 +variable atomDiameter equal 2*${atomRadius} +variable atomDensity equal 1560 +variable atomMassAvg equal ${atomDensity}*4.0/3.0*PI*${atomRadius}^3.0 +variable dieRadius equal 4e-3 +variable dieHeight equal 1e-2 + +############################## PARTICLE MATERIAL PROPERTIES AND FORCE MODEL ################################## + +pair_style granular + +# mdr = E, nu, Y, gamma, psi_b, damp +variable YoungsModulus equal 5e6 +variable YieldStress equal 1.9e5 +variable PoissonsRatio equal 0.4 +variable SurfaceEnergy equal 2 +variable SurfaceEnergyWall equal 0.0 +variable psi_b equal 0.5 +variable damp equal 0.2 +variable damp_type equal 1 + +# linear_history = k_t, x_gammat, mu_s +variable kt equal 2/7*${YoungsModulus}*${atomRadius} +variable kt_wall equal 2/7*${YoungsModulus}*${atomRadius} +variable xgammat equal 1.0 +variable mu_s equal 0.7 +variable mu_s_wall equal 0.1 + +# sds = mu_roll, k_roll, gamma_roll +variable mu_roll equal 0.6 +variable k_roll equal 2.25*${mu_roll}*${mu_roll}*${YoungsModulus}*${atomRadius} +variable gamma_roll equal 0.0 + +pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} & + damping mdr ${damp_type} & + tangential linear_history ${kt} ${xgammat} ${mu_s} & + rolling sds ${k_roll} ${gamma_roll} ${mu_roll} + +######################################### ADD DIE AND PUNCH WALLS ############################################ + +variable disp_upper equal 0.0 +variable disp_lower equal 0.0 + +variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}" + +variable dieHeight2 equal 2*${dieHeight} + +region lowerPunch plane 0 0 0 0 0 1 side in units box move NULL NULL v_disp_lower units box +region upperPunch plane 0 0 ${dieHeight} 0 0 -1 side in move NULL NULL v_disp_upper units box +region die cylinder z 0 0 ${dieRadius} 0 ${dieHeight2} side in units box + +fix lowerPunch all wall/gran/region ${wall_contact_string} region lowerPunch contacts +fix upperPunch all wall/gran/region ${wall_contact_string} region upperPunch contacts +fix die all wall/gran/region ${wall_contact_string} region die contacts + +compute avgUpperPunchForce all reduce sum f_upperPunch[4] +variable avgUpperPunchForce equal c_avgUpperPunchForce +compute avgLowerPunchForce all reduce sum f_lowerPunch[4] +variable avgLowerPunchForce equal c_avgLowerPunchForce + +#fix printFD all print 1 "${disp_upper} ${avgUpperPunchForce} ${avgLowerPunchForce}" file punch_force_disp_tableting200.csv screen no + +##################################### INTEGRATION AND GRAVITY ################################################# + +fix 1 all nve/sphere +fix grav all gravity 9.81 vector 0 0 -1 + +########################################### SCREEN OUTPUT #################################################### + +compute 1 all erotate/sphere +thermo_style custom dt step atoms ke vol v_disp_upper +thermo 100 +thermo_modify lost ignore norm no + +##################################### SET UP DUMP OUTPUTS #################################################### + +compute ke all ke/atom +variable output_rate equal round(1e-3/dt) + +run 0 + +compute sigmaxx all property/atom d_sigmaxx +compute sigmayy all property/atom d_sigmayy +compute sigmazz all property/atom d_sigmazz +compute Velas all property/atom d_Velas + +compute sigmaxx_ave all reduce ave c_sigmaxx +compute sigmayy_ave all reduce ave c_sigmayy +compute sigmazz_ave all reduce ave c_sigmazz +compute Velas_sum all reduce sum c_Velas + +variable sxx_ave equal c_sigmaxx_ave +variable syy_ave equal c_sigmayy_ave +variable szz_ave equal c_sigmazz_ave +variable Vparticles equal c_Velas_sum + +#fix log all print 1 "${sxx_ave} ${syy_ave} ${szz_ave} ${Vparticles}" file average_normal_stresses_tableting200.csv screen no +#dump dumpParticles all custom ${output_rate} tableting200.dump id type mass diameter x y z vx vy vz fx fy fz c_ke c_sigmaxx c_sigmayy c_sigmazz +#dump dumpParticlesVTK all vtk ${output_rate} post/particles_*.vtk id x y z fx fy fz vx vy vz c_ke radius c_sigmaxx c_sigmayy c_sigmazz + +############################################## RUN SIMULATION ################################################# + +variable upper_punch_stroke equal 0.7*${dieHeight} +variable vel_upper equal 0.25 + +variable settling_steps equal round(0.02/dt) +variable compression_steps equal 2*round(${upper_punch_stroke}/${vel_upper}/dt) +variable ejection_steps equal ${compression_steps} +variable free_float_steps equal round(0.02/dt) + +##### SETTLING ##### + +run ${settling_steps} + +##### Compression & Release ##### + +variable punch_frequency equal PI/2/(dt*${compression_steps}/2) +variable disp_upper equal -${upper_punch_stroke}*sin(${punch_frequency}*elapsed*dt) +variable short_release equal round(${compression_steps}*1.0) +run ${short_release} + +##### EJECTION ##### + +variable punch_frequency equal PI/2/(dt*${ejection_steps}) +variable disp_lower equal ${dieHeight}*sin(${punch_frequency}*elapsed*dt) +variable disp_upper equal 0.9*v_disp_lower +run ${ejection_steps} + +##### FREE FLOAT ##### + +variable disp_lower equal ${dieHeight} +variable disp_upper equal ${dieHeight}*0.9 +variable max_disp equal ${dieRadius}*0.75 +run ${free_float_steps} diff --git a/examples/granular/in.triaxial.compaction.12 b/examples/granular/in.triaxial.compaction.12 new file mode 100644 index 00000000000..0a35ab3c0ac --- /dev/null +++ b/examples/granular/in.triaxial.compaction.12 @@ -0,0 +1,112 @@ +############################### SIMULATION SETTINGS ################################################### + +atom_style sphere 1 +atom_modify map array +comm_modify vel yes +units si +newton off +neighbor 2 bin +neigh_modify delay 0 +timestep 1e-6 + +##################### SIMULATION BOUNDING BOX, INSERT PARTICLES, AND INTEGRATION ####################### + +boundary f f f +read_data spheres12.data +fix integr all nve/sphere + +# create pair group for contact area outputs +group particles_1_12 id 1 12 + +########################### PARTICLE MATERIAL PROPERTIES AND FORCE MODEL ############################### + +variable atomRadius equal 0.5 + +pair_style granular + +# mdr = E, nu, Y, gamma, psi_b, damp +variable YoungsModulus equal 1e9 +variable PoissonsRatio equal 0.3 +variable YieldStress equal 50e6 +variable SurfaceEnergy equal 0.0 +variable psi_b equal 0.5 +variable damp equal 0.2 +variable damp_type equal 1 + +# linear_history = k_t, x_gamma,t, mu_s +variable kt equal 2/7*${YoungsModulus}*${atomRadius} +variable xgammat equal 0.0 +variable mu_s equal 0.5 + +pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} & + damping mdr ${damp_type} & + tangential linear_history ${kt} ${xgammat} ${mu_s} + +######################################### ADD IN PLANES ################################################ + +variable boxWidth equal 3 +variable halfBoxWidth equal ${boxWidth}/2 + +variable plane_disp equal 0.0 +variable plane_disp_neg equal 0.0 + +region plane_yz_pos plane ${halfBoxWidth} 0 0 -1 0 0 side in move v_plane_disp_neg NULL NULL units box +region plane_yz_neg plane -${halfBoxWidth} 0 0 1 0 0 side in move v_plane_disp NULL NULL units box +region plane_xz_pos plane 0 ${halfBoxWidth} 0 0 -1 0 side in move NULL v_plane_disp_neg NULL units box +region plane_xz_neg plane 0 -${halfBoxWidth} 0 0 1 0 side in move NULL v_plane_disp NULL units box +region plane_xy_pos plane 0 0 ${halfBoxWidth} 0 0 -1 side in move NULL NULL v_plane_disp_neg units box +region plane_xy_neg plane 0 0 -${halfBoxWidth} 0 0 1 side in move NULL NULL v_plane_disp units box + +variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} " + +fix plane_yz_pos all wall/gran/region ${wall_contact_string} region plane_yz_pos contacts +fix plane_yz_neg all wall/gran/region ${wall_contact_string} region plane_yz_neg contacts +fix plane_xz_pos all wall/gran/region ${wall_contact_string} region plane_xz_pos contacts +fix plane_xz_neg all wall/gran/region ${wall_contact_string} region plane_xz_neg contacts +fix plane_xy_pos all wall/gran/region ${wall_contact_string} region plane_xy_pos contacts +fix plane_xy_neg all wall/gran/region ${wall_contact_string} region plane_xy_neg contacts + +compute plane_xy_neg_force all reduce sum f_plane_xy_neg[4] +variable plane_xy_neg_force equal c_plane_xy_neg_force + +compute plane_xz_neg_force all reduce sum f_plane_xz_neg[3] +variable plane_xz_neg_force equal c_plane_xz_neg_force + +compute plane_yz_neg_force all reduce sum f_plane_yz_neg[2] +variable plane_yz_neg_force equal c_plane_yz_neg_force + +#fix print1 all print 1 "${plane_disp} ${plane_xy_neg_force} ${plane_xz_neg_force} ${plane_yz_neg_force}" file force_disp_triaxial12.csv screen no + +######################################## SCREEN OUTPUT #################################################### + +compute 1 all erotate/sphere +thermo_style custom dt step atoms ke c_1 vol +thermo 100 +thermo_modify lost ignore norm no + +##################################### DEFINE WALL MOVEMENT ################################################# + +variable disp_max equal 0.499 +variable ddisp equal 0.00001 +variable compression_steps equal round(${disp_max}/${ddisp}) +variable output_rate equal round(${compression_steps}/100) + +##################################### SET UP DUMP OUTPUTS #################################################### + +#dump dumpParticles all custom ${output_rate} triaxial_compaction_12.dump id type mass x y z vx vy vz fx fy fz radius +#dump dmp all vtk ${output_rate} post/triaxial12particles_*.vtk id type mass x y z vx vy vz fx fy fz radius + +#################################### COMPRESS THE PARTICLES ################################################## + +run 0 + +# print out contact area evolution for particles 1 and 12 +compute Ac_1_12 particles_1_12 pair/local p13 cutoff radius +compute Ac_1_12_sum particles_1_12 reduce sum c_Ac_1_12 inputs local +variable Ac_1_12 equal c_Ac_1_12_sum +#fix logArea all print 100 "${plane_disp} ${Ac_1_12}" file pair_1_12_contact_area_triaxial12.csv screen no + +variable plane_disp equal ${ddisp}*elapsed +variable plane_disp_neg equal -${ddisp}*elapsed + +run ${compression_steps} \ No newline at end of file diff --git a/examples/granular/log.13May23.restitution.g++.1 b/examples/granular/log.13May23.restitution.g++.1 deleted file mode 100644 index e51709d10dc..00000000000 --- a/examples/granular/log.13May23.restitution.g++.1 +++ /dev/null @@ -1,80 +0,0 @@ -LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-93-g4e7bddaa0b) - using 1 OpenMP thread(s) per MPI task -units si -atom_style sphere - -boundary p p f -region box block 0 80e-3 0 40e-3 0 80e-3 open 3 open 4 -create_box 2 box -Created orthogonal box = (0 0 0) to (0.08 0.04 0.08) - 1 by 1 by 1 MPI processor grid - -read_data data.particles add append -Reading data file ... - orthogonal box = (0 0 0) to (0.08 0.04 0.08) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 2 atoms - reading velocities ... - 2 velocities - read_data CPU = 0.002 seconds -group mb type 1 -2 atoms in group mb - -pair_style granular -pair_coeff * * hertz/material 1e6 0.8 0.4 tangential mindlin NULL 0.0 0.5 damping coeff_restitution -# pair_coeff * * hooke 1e6 0.5 tangential mindlin 1 1.0 0.0 damping coeff_restitution -comm_modify vel yes - -timestep 1e-9 -fix 1 all nve/sphere -compute s all stress/atom NULL pair - -#dump 1 all custom 2000000 op.dump id x y z vx vy vz -#dump_modify 1 pad 8 -thermo_style custom step ke -run_style verlet -run 10000000 -Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0.005 - ghost atom cutoff = 0.005 - binsize = 0.0025, bins = 32 16 32 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair granular, perpetual - attributes: half, newton on, size, history - pair build: half/size/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 10.1 | 10.1 | 10.1 Mbytes - Step KinEng - 0 8.3775804e-05 - 10000000 5.3616513e-05 -Loop time of 5.99782 on 1 procs for 10000000 steps with 2 atoms - -77.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.60235 | 0.60235 | 0.60235 | 0.0 | 10.04 -Neigh | 0.00021965 | 0.00021965 | 0.00021965 | 0.0 | 0.00 -Comm | 1.7939 | 1.7939 | 1.7939 | 0.0 | 29.91 -Output | 2.5955e-05 | 2.5955e-05 | 2.5955e-05 | 0.0 | 0.00 -Modify | 1.7622 | 1.7622 | 1.7622 | 0.0 | 29.38 -Other | | 1.839 | | | 30.66 - -Nlocal: 2 ave 2 max 2 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Ave neighs/atom = 0 -Neighbor list builds = 14 -Dangerous builds = 0 -Total wall time: 0:00:06 diff --git a/examples/granular/log.18Feb25.sync_verlet.g++.1 b/examples/granular/log.18Feb25.sync_verlet.g++.1 new file mode 100644 index 00000000000..4fa1b8f5b3e --- /dev/null +++ b/examples/granular/log.18Feb25.sync_verlet.g++.1 @@ -0,0 +1,186 @@ +LAMMPS (19 Nov 2024 - Development - patch_5May2020-20901-g8641486249-modified) +# Example problem demonstrating the use of synchronized_verlet +# Refer https://doi.org/10.1016/j.cpc.2025.109524 for further details + +units si +atom_style sphere +newton off + +boundary p p f +read_data 3ps.dat +Reading data file ... + orthogonal box = (-0.03 -0.02 -0.02) to (0.03 0.02 0.02) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3 atoms + reading velocities ... + 3 velocities + read_data CPU = 0.003 seconds + +group ps type 1 +2 atoms in group ps +group fine type 2 +1 atoms in group fine + +pair_style granular +pair_coeff * * hooke 1e4 0.5 tangential linear_history 8235 0 0.5 damping coeff_restitution synchronized_verlet +# pair_coeff * * hertz/material 5e8 0.5 0.3 tangential mindlin NULL 0.0 0.5 damping coeff_restitution #synchronized_verlet + +timestep 1e-6 +fix frz ps freeze +fix g fine gravity 9.81 vector 0 0 -1 +fix 1 fine nve/sphere +fix 2 all wall/gran granular hooke 1e4 0.5 tangential linear_history 8235 0 0.5 damping coeff_restitution zplane $(zlo) $(zhi) +fix 2 all wall/gran granular hooke 1e4 0.5 tangential linear_history 8235 0 0.5 damping coeff_restitution zplane -0.020000000000000000416 $(zhi) +fix 2 all wall/gran granular hooke 1e4 0.5 tangential linear_history 8235 0 0.5 damping coeff_restitution zplane -0.020000000000000000416 0.020000000000000000416 + +dump 1 all custom 3000 op.dump id x y z vx vy vz type diameter + +comm_modify vel yes + +thermo 3000 +thermo_style custom step ke +run_style verlet +run 300000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0.011 + ghost atom cutoff = 0.011 + binsize = 0.0055, bins = 11 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair granular, perpetual + attributes: half, newton off, size, history + pair build: half/size/bin/atomonly/newtoff + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes + Step KinEng + 0 0 + 3000 7.7090573e-16 + 6000 3.11122e-15 + 9000 7.1189829e-15 + 12000 1.2962539e-14 + 15000 2.0887458e-14 + 18000 3.1226589e-14 + 21000 4.4413694e-14 + 24000 6.1001238e-14 + 27000 8.1683111e-14 + 30000 1.0732325e-13 + 33000 1.3899142e-13 + 36000 1.7800759e-13 + 39000 2.2599689e-13 + 42000 2.849574e-13 + 45000 3.5734355e-13 + 48000 4.4616861e-13 + 51000 5.5513052e-13 + 54000 6.8876606e-13 + 57000 8.5263971e-13 + 60000 1.0535747e-12 + 63000 1.2999356e-12 + 66000 1.6019734e-12 + 69000 1.9722472e-12 + 72000 2.4261384e-12 + 75000 2.9824767e-12 + 78000 3.6643038e-12 + 81000 4.4997992e-12 + 84000 5.5234053e-12 + 87000 6.7771879e-12 + 90000 8.3124767e-12 + 93000 1.0191838e-11 + 96000 1.2491433e-11 + 99000 1.5303816e-11 + 102000 1.8741238e-11 + 105000 2.2939491e-11 + 108000 2.8062329e-11 + 111000 3.4306457e-11 + 114000 4.1907005e-11 + 117000 5.114332e-11 + 120000 6.2344723e-11 + 123000 7.5895667e-11 + 126000 9.2239362e-11 + 129000 1.118785e-10 + 132000 1.3537107e-10 + 135000 1.6331855e-10 + 138000 1.96343e-10 + 141000 2.3504868e-10 + 144000 2.799638e-10 + 147000 4.4767299e-10 + 150000 8.5696526e-10 + 153000 1.4079769e-09 + 156000 2.1007079e-09 + 159000 2.9351582e-09 + 162000 3.9113279e-09 + 165000 5.029217e-09 + 168000 6.2888254e-09 + 171000 7.6901531e-09 + 174000 9.2332002e-09 + 177000 1.0917967e-08 + 180000 1.2744453e-08 + 183000 1.4712658e-08 + 186000 1.6822582e-08 + 189000 1.9074226e-08 + 192000 2.1467589e-08 + 195000 2.4002672e-08 + 198000 2.6679474e-08 + 201000 2.9497995e-08 + 204000 3.2458236e-08 + 207000 6.543991e-09 + 210000 5.3049419e-09 + 213000 4.2076122e-09 + 216000 3.2520018e-09 + 219000 2.4381108e-09 + 222000 1.7659392e-09 + 225000 1.2354868e-09 + 228000 8.4675389e-10 + 231000 5.997403e-10 + 234000 4.9444606e-10 + 237000 5.3087117e-10 + 240000 7.0901564e-10 + 243000 1.0288795e-09 + 246000 1.4904626e-09 + 249000 2.0937652e-09 + 252000 2.8387871e-09 + 255000 3.7255283e-09 + 258000 4.7539889e-09 + 261000 5.9241689e-09 + 264000 7.2360682e-09 + 267000 1.6704365e-09 + 270000 1.161387e-09 + 273000 7.9405678e-10 + 276000 5.6844595e-10 + 279000 4.8455448e-10 + 282000 5.4238236e-10 + 285000 7.419296e-10 + 288000 1.0831962e-09 + 291000 1.5661821e-09 + 294000 8.41555e-10 + 297000 5.7599278e-10 + 300000 4.5214992e-10 +Loop time of 0.193539 on 1 procs for 300000 steps with 3 atoms + +98.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.064036 | 0.064036 | 0.064036 | 0.0 | 33.09 +Neigh | 0.00015725 | 0.00015725 | 0.00015725 | 0.0 | 0.08 +Comm | 0.027944 | 0.027944 | 0.027944 | 0.0 | 14.44 +Output | 0.002992 | 0.002992 | 0.002992 | 0.0 | 1.55 +Modify | 0.059704 | 0.059704 | 0.059704 | 0.0 | 30.85 +Other | | 0.03871 | | | 20.00 + +Nlocal: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1 ave 1 max 1 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1 ave 1 max 1 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1 +Ave neighs/atom = 0.33333333 +Neighbor list builds = 70 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/granular/log.4Feb25.restitution.g++.1 b/examples/granular/log.4Feb25.restitution.g++.1 new file mode 100644 index 00000000000..ea2f463b846 --- /dev/null +++ b/examples/granular/log.4Feb25.restitution.g++.1 @@ -0,0 +1,195 @@ +LAMMPS (4 Feb 2025) +units si +atom_style sphere +comm_modify vel yes +boundary p p p + +region box block -0.01 0.01 -0.01 0.01 0 0.08 +create_box 2 box +Created orthogonal box = (-0.01 -0.01 0) to (0.01 0.01 0.08) + 1 by 1 by 1 MPI processor grid + +create_atoms 1 single 0.0 0.0 0.04 +Created 1 atoms + using lattice units in orthogonal box = (-0.01 -0.01 0) to (0.01 0.01 0.08) + create_atoms CPU = 0.000 seconds +create_atoms 1 single 0.0 0.0 0.04416 +Created 1 atoms + using lattice units in orthogonal box = (-0.01 -0.01 0) to (0.01 0.01 0.08) + create_atoms CPU = 0.000 seconds +set group all diameter 0.004 density 2500 +Setting atom values ... + 2 settings made for diameter + 2 settings made for density + +pair_style granular +pair_coeff * * hertz/material 1e6 0.8 0.4 tangential mindlin NULL 0.0 0.5 damping coeff_restitution +#pair_coeff * * hooke 1e6 0.5 # tangential mindlin 1 1.0 0.0 # damping coeff_restitution + +timestep 1e-9 +fix 1 all nve/sphere + +group a1 id 1 +1 atoms in group a1 +group a2 id 2 +1 atoms in group a2 + +velocity a1 set 0 0 1.0 +velocity a2 set 0 0 -1.0 + +compute z1 a1 reduce sum z +compute z2 a2 reduce sum z +compute v1 a1 reduce sum vz +compute v2 a2 reduce sum vz +compute f1 a1 reduce sum fz +compute f2 a2 reduce sum fz +variable dz equal c_z1 - c_z2 + +# dump 1 all custom 2000000 op.dump id x y z vx vy vz + +thermo 10000 +thermo_style custom step ke v_dz c_v1 c_v2 c_f1 c_f2 + +run 1000000 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0.005 + ghost atom cutoff = 0.005 + binsize = 0.0025, bins = 8 8 32 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair granular, perpetual + attributes: half, newton on, size, history + pair build: half/size/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.998 | 9.998 | 9.998 Mbytes + Step KinEng v_dz c_v1 c_v2 c_f1 c_f2 + 0 8.3775804e-05 -0.00416 1 -1 0 0 + 10000 8.3775804e-05 -0.00414 1 -1 0 0 + 20000 8.3775804e-05 -0.00412 1 -1 0 0 + 30000 8.3775804e-05 -0.0041 1 -1 0 0 + 40000 8.3775804e-05 -0.00408 1 -1 0 0 + 50000 8.3775804e-05 -0.00406 1 -1 0 0 + 60000 8.3775804e-05 -0.00404 1 -1 0 0 + 70000 8.3775804e-05 -0.00402 1 -1 0 0 + 80000 8.3775804e-05 -0.004 1 -1 0 0 + 90000 8.3411065e-05 -0.003980019 0.99782075 -0.99782075 -0.023914747 0.023914747 + 100000 8.2852688e-05 -0.0039600945 0.9944753 -0.9944753 -0.032005131 0.032005131 + 110000 8.2139641e-05 -0.0039402463 0.99018672 -0.99018672 -0.039875404 0.039875404 + 120000 8.1272296e-05 -0.0039204934 0.98494496 -0.98494496 -0.048007824 0.048007824 + 130000 8.0246788e-05 -0.0039008551 0.97871113 -0.97871113 -0.056503872 0.056503872 + 140000 7.9058986e-05 -0.0038813518 0.97144075 -0.97144075 -0.065373554 0.065373554 + 150000 7.7705654e-05 -0.0038620047 0.9630903 -0.9630903 -0.074595879 0.074595879 + 160000 7.6184906e-05 -0.0038428357 0.95361959 -0.95361959 -0.084137355 0.084137355 + 170000 7.4496418e-05 -0.0038238676 0.94299284 -0.94299284 -0.093958893 0.093958893 + 180000 7.2641536e-05 -0.0038051239 0.93117907 -0.93117907 -0.10401872 0.10401872 + 190000 7.0623328e-05 -0.0037866285 0.91815243 -0.91815243 -0.11427372 0.11427372 + 200000 6.8446602e-05 -0.003768406 0.90389221 -0.90389221 -0.12468011 0.12468011 + 210000 6.6117901e-05 -0.0037504812 0.88838298 -0.88838298 -0.13519381 0.13519381 + 220000 6.3645478e-05 -0.0037328791 0.87161455 -0.87161455 -0.14577066 0.14577066 + 230000 6.1039243e-05 -0.003715625 0.85358204 -0.85358204 -0.1563666 0.1563666 + 240000 5.8310702e-05 -0.0036987442 0.83428576 -0.83428576 -0.16693776 0.16693776 + 250000 5.5472871e-05 -0.003682262 0.8137313 -0.8137313 -0.17744066 0.17744066 + 260000 5.2540172e-05 -0.0036662033 0.79192936 -0.79192936 -0.18783225 0.18783225 + 270000 4.9528314e-05 -0.003650593 0.76889577 -0.76889577 -0.19807012 0.19807012 + 280000 4.6454158e-05 -0.0036354555 0.74465137 -0.74465137 -0.20811258 0.20811258 + 290000 4.3335566e-05 -0.0036208149 0.71922195 -0.71922195 -0.21791884 0.21791884 + 300000 4.0191232e-05 -0.0036066944 0.69263807 -0.69263807 -0.22744912 0.22744912 + 310000 3.7040511e-05 -0.0035931168 0.66493499 -0.66493499 -0.23666485 0.23666485 + 320000 3.390323e-05 -0.0035801042 0.63615249 -0.63615249 -0.24552878 0.24552878 + 330000 3.0799488e-05 -0.0035676776 0.60633473 -0.60633473 -0.25400513 0.25400513 + 340000 2.7749462e-05 -0.0035558573 0.57553002 -0.57553002 -0.26205979 0.26205979 + 350000 2.4773197e-05 -0.0035446626 0.54379063 -0.54379063 -0.2696604 0.2696604 + 360000 2.1890403e-05 -0.0035341116 0.51117262 -0.51117262 -0.27677654 0.27677654 + 370000 1.9120254e-05 -0.0035242212 0.47773551 -0.47773551 -0.28337983 0.28337983 + 380000 1.6481181e-05 -0.0035150072 0.44354212 -0.44354212 -0.28944409 0.28944409 + 390000 1.3990689e-05 -0.0035064841 0.40865822 -0.40865822 -0.29494544 0.29494544 + 400000 1.1665166e-05 -0.003498665 0.37315233 -0.37315233 -0.2998624 0.2998624 + 410000 9.5197195e-06 -0.0034915617 0.33709536 -0.33709536 -0.304176 0.304176 + 420000 7.5680136e-06 -0.0034851844 0.30056032 -0.30056032 -0.30786987 0.30786987 + 430000 5.8221324e-06 -0.003479542 0.26362205 -0.26362205 -0.31093026 0.31093026 + 440000 4.2924559e-06 -0.0034746417 0.22635684 -0.22635684 -0.31334618 0.31334618 + 450000 2.9875585e-06 -0.0034704894 0.18884214 -0.18884214 -0.31510936 0.31510936 + 460000 1.9141264e-06 -0.0034670891 0.15115621 -0.15115621 -0.31621432 0.31621432 + 470000 1.0768988e-06 -0.0034644437 0.11337783 -0.11337783 -0.31665837 0.31665837 + 480000 4.786302e-07 -0.0034625541 0.075585893 -0.075585893 -0.31644161 0.31644161 + 490000 1.2007709e-07 -0.0034614198 0.037859142 -0.037859142 -0.31556689 0.31556689 + 500000 6.3727744e-12 -0.0034610388 0.0002758068 -0.0002758068 -0.31403982 0.31403982 + 510000 1.1522726e-07 -0.0034614073 -0.03708671 0.03708671 -0.31186864 0.31186864 + 520000 4.6064472e-07 -0.0034625203 -0.074152149 0.074152149 -0.30906426 0.30906426 + 530000 1.029334e-06 -0.0034643709 -0.1108457 0.1108457 -0.30564009 0.30564009 + 540000 1.812635e-06 -0.0034669512 -0.14709431 0.14709431 -0.30161199 0.30161199 + 550000 2.8002645e-06 -0.0034702513 -0.18282695 0.18282695 -0.29699817 0.29699817 + 560000 3.9804448e-06 -0.0034742603 -0.21797491 0.21797491 -0.29181905 0.29181905 + 570000 5.3400475e-06 -0.0034789659 -0.25247202 0.25247202 -0.28609717 0.28609717 + 580000 6.8647484e-06 -0.0034843545 -0.28625495 0.28625495 -0.27985701 0.27985701 + 590000 8.5391931e-06 -0.003490411 -0.31926339 0.31926339 -0.2731249 0.2731249 + 600000 1.0347171e-05 -0.0034971194 -0.35144026 0.35144026 -0.2659288 0.2659288 + 610000 1.2271792e-05 -0.0035044627 -0.38273192 0.38273192 -0.25829822 0.25829822 + 620000 1.429567e-05 -0.0035124225 -0.41308835 0.41308835 -0.25026402 0.25026402 + 630000 1.6401103e-05 -0.0035209797 -0.44246327 0.44246327 -0.24185823 0.24185823 + 640000 1.8570255e-05 -0.0035301142 -0.47081428 0.47081428 -0.23311393 0.23311393 + 650000 2.078533e-05 -0.0035398052 -0.498103 0.498103 -0.22406507 0.22406507 + 660000 2.3028745e-05 -0.003550031 -0.52429514 0.52429514 -0.21474628 0.21474628 + 670000 2.5283288e-05 -0.0035607695 -0.54936056 0.54936056 -0.20519274 0.20519274 + 680000 2.7532278e-05 -0.0035719977 -0.57327337 0.57327337 -0.19544002 0.19544002 + 690000 2.9759697e-05 -0.0035836926 -0.59601193 0.59601193 -0.18552392 0.18552392 + 700000 3.1950329e-05 -0.0035958303 -0.61755887 0.61755887 -0.17548034 0.17548034 + 710000 3.408987e-05 -0.0036083869 -0.63790112 0.63790112 -0.16534511 0.16534511 + 720000 3.6165032e-05 -0.0036213382 -0.65702988 0.65702988 -0.15515392 0.15515392 + 730000 3.8163631e-05 -0.00363466 -0.67494058 0.67494058 -0.14494218 0.14494218 + 740000 4.0074659e-05 -0.0036483277 -0.69163285 0.69163285 -0.13474489 0.13474489 + 750000 4.1888343e-05 -0.0036623172 -0.7071105 0.7071105 -0.1245966 0.1245966 + 760000 4.3596185e-05 -0.0036766041 -0.7213814 0.7213814 -0.11453133 0.11453133 + 770000 4.5190996e-05 -0.0036911645 -0.73445747 0.73445747 -0.1045825 0.1045825 + 780000 4.6666906e-05 -0.0037059745 -0.74635458 0.74635458 -0.094782939 0.094782939 + 790000 4.8019368e-05 -0.0037210109 -0.75709246 0.75709246 -0.085164857 0.085164857 + 800000 4.9245153e-05 -0.0037362507 -0.76669467 0.76669467 -0.075759891 0.075759891 + 810000 5.0342325e-05 -0.0037516713 -0.77518852 0.77518852 -0.066599178 0.066599178 + 820000 5.1310215e-05 -0.003767251 -0.78260499 0.78260499 -0.057713474 0.057713474 + 830000 5.2149388e-05 -0.0037829686 -0.78897875 0.78897875 -0.049133335 0.049133335 + 840000 5.2861601e-05 -0.0037988035 -0.79434809 0.79434809 -0.040889384 0.040889384 + 850000 5.3449761e-05 -0.0038147361 -0.79875498 0.79875498 -0.03301269 0.03301269 + 860000 5.3917883e-05 -0.0038307476 -0.80224517 0.80224517 -0.025535302 0.025535302 + 870000 5.4271056e-05 -0.0038468201 -0.80486832 0.80486832 -0.018491033 0.018491033 + 880000 5.4515415e-05 -0.0038629369 -0.80667827 0.80667827 -0.011916591 0.011916591 + 890000 5.4658137e-05 -0.0038790822 -0.80773352 0.80773352 -0.00585333 0.00585333 + 900000 5.4707463e-05 -0.0038952416 -0.80809791 0.80809791 -0.00035001143 0.00035001143 + 910000 5.4672786e-05 -0.003911402 -0.80784176 0.80784176 0.0045325009 -0.0045325009 + 920000 5.4564826e-05 -0.0039275517 -0.80704376 0.80704376 0.0087126344 -0.0087126344 + 930000 5.4396015e-05 -0.0039436807 -0.80579439 0.80579439 0.012070422 -0.012070422 + 940000 5.4181322e-05 -0.0039597811 -0.80420264 0.80420264 0.014404618 -0.014404618 + 950000 5.3940325e-05 -0.0039758475 -0.80241211 0.80241211 0.015295834 -0.015295834 + 960000 5.3704817e-05 -0.0039918778 -0.8006585 0.8006585 0.013305187 -0.013305187 + 970000 5.3616513e-05 -0.0040078808 -0.79999999 0.79999999 0 0 + 980000 5.3616513e-05 -0.0040238808 -0.79999999 0.79999999 0 0 + 990000 5.3616513e-05 -0.0040398808 -0.79999999 0.79999999 0 0 + 1000000 5.3616513e-05 -0.0040558808 -0.79999999 0.79999999 0 0 +Loop time of 0.572025 on 1 procs for 1000000 steps with 2 atoms + +99.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.1248 | 0.1248 | 0.1248 | 0.0 | 21.82 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.21166 | 0.21166 | 0.21166 | 0.0 | 37.00 +Output | 0.00057419 | 0.00057419 | 0.00057419 | 0.0 | 0.10 +Modify | 0.12695 | 0.12695 | 0.12695 | 0.0 | 22.19 +Other | | 0.108 | | | 18.89 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1 ave 1 max 1 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1 +Ave neighs/atom = 0.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/granular/log.4Feb25.tableting.200.g++.1 b/examples/granular/log.4Feb25.tableting.200.g++.1 new file mode 100644 index 00000000000..c164f3dbee2 --- /dev/null +++ b/examples/granular/log.4Feb25.tableting.200.g++.1 @@ -0,0 +1,795 @@ +LAMMPS (4 Feb 2025 - Development - patch_5May2020-22356-g0c29a0a0c9-modified) +##################################### SIMULATION SETTINGS ################################################### + +atom_style sphere 1 +atom_modify map array +comm_modify vel yes +units si +newton off +neighbor 1.0e-3 bin +neigh_modify every 10 delay 60 check no +timestep 4e-6 +#processors 2 2 1 + +############################## SIMULATION BOUNDING BOX AND INSERT PARTICLES ################################# + +boundary f f f +read_data spheres200.data +Reading data file ... + orthogonal box = (-0.005 -0.005 -0.001) to (0.005 0.005 0.02) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 200 atoms + read_data CPU = 0.024 seconds + +#################################### ADD DIE AND ATOM PARAMETERIZATION ###################################### + +variable atomRadius equal 0.44e-3*1.25 +variable atomDiameter equal 2*${atomRadius} +variable atomDiameter equal 2*0.00055 +variable atomDensity equal 1560 +variable atomMassAvg equal ${atomDensity}*4.0/3.0*PI*${atomRadius}^3.0 +variable atomMassAvg equal 1560*4.0/3.0*PI*${atomRadius}^3.0 +variable atomMassAvg equal 1560*4.0/3.0*PI*0.00055^3.0 +variable dieRadius equal 4e-3 +variable dieHeight equal 1e-2 + +############################## PARTICLE MATERIAL PROPERTIES AND FORCE MODEL ################################## + +pair_style granular + +# mdr = E, nu, Y, gamma, psi_b, damp +variable YoungsModulus equal 5e6 +variable YieldStress equal 1.9e5 +variable PoissonsRatio equal 0.4 +variable SurfaceEnergy equal 2 +variable SurfaceEnergyWall equal 0.0 +variable psi_b equal 0.5 +variable damp equal 0.2 +variable damp_type equal 1 + +# linear_history = k_t, x_gammat, mu_s +variable kt equal 2/7*${YoungsModulus}*${atomRadius} +variable kt equal 2/7*5000000*${atomRadius} +variable kt equal 2/7*5000000*0.00055 +variable kt_wall equal 2/7*${YoungsModulus}*${atomRadius} +variable kt_wall equal 2/7*5000000*${atomRadius} +variable kt_wall equal 2/7*5000000*0.00055 +variable xgammat equal 1.0 +variable mu_s equal 0.7 +variable mu_s_wall equal 0.1 + +# sds = mu_roll, k_roll, gamma_roll +variable mu_roll equal 0.6 +variable k_roll equal 2.25*${mu_roll}*${mu_roll}*${YoungsModulus}*${atomRadius} +variable k_roll equal 2.25*0.6*${mu_roll}*${YoungsModulus}*${atomRadius} +variable k_roll equal 2.25*0.6*0.6*${YoungsModulus}*${atomRadius} +variable k_roll equal 2.25*0.6*0.6*5000000*${atomRadius} +variable k_roll equal 2.25*0.6*0.6*5000000*0.00055 +variable gamma_roll equal 0.0 + +pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 2 ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 2 0.5 ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 2 0.5 0.2 damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 2 0.5 0.2 damping mdr 1 tangential linear_history ${kt} ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 2 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 ${xgammat} ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 2 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 ${mu_s} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 2 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.7 rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 2 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.7 rolling sds 2227.5 ${gamma_roll} ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 2 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.7 rolling sds 2227.5 0 ${mu_roll} +pair_coeff * * mdr 5000000 0.4 190000 2 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.7 rolling sds 2227.5 0 0.6 + +######################################### ADD DIE AND PUNCH WALLS ############################################ + +variable disp_upper equal 0.0 +variable disp_lower equal 0.0 + +variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll}" +granular mdr 5000000 ${PoissonsRatio} ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 ${YieldStress} ${SurfaceEnergyWall} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 190000 ${SurfaceEnergyWall} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 190000 0 ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 190000 0 0.5 ${damp} damping mdr ${damp_type} tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr ${damp_type} tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history ${kt_wall} ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 ${xgammat} ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 ${mu_s_wall} rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.1 rolling sds ${k_roll} ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 ${gamma_roll} ${mu_roll} +granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 0 ${mu_roll} +granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 0 0.6 + +variable dieHeight2 equal 2*${dieHeight} +variable dieHeight2 equal 2*0.01 + +region lowerPunch plane 0 0 0 0 0 1 side in units box move NULL NULL v_disp_lower units box +region upperPunch plane 0 0 ${dieHeight} 0 0 -1 side in move NULL NULL v_disp_upper units box +region upperPunch plane 0 0 0.01 0 0 -1 side in move NULL NULL v_disp_upper units box +region die cylinder z 0 0 ${dieRadius} 0 ${dieHeight2} side in units box +region die cylinder z 0 0 0.004 0 ${dieHeight2} side in units box +region die cylinder z 0 0 0.004 0 0.02 side in units box + +fix lowerPunch all wall/gran/region ${wall_contact_string} region lowerPunch contacts +fix lowerPunch all wall/gran/region granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 0 0.6 region lowerPunch contacts +fix upperPunch all wall/gran/region ${wall_contact_string} region upperPunch contacts +fix upperPunch all wall/gran/region granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 0 0.6 region upperPunch contacts +fix die all wall/gran/region ${wall_contact_string} region die contacts +fix die all wall/gran/region granular mdr 5000000 0.4 190000 0 0.5 0.2 damping mdr 1 tangential linear_history 785.714285714286 1 0.1 rolling sds 2227.5 0 0.6 region die contacts + +compute avgUpperPunchForce all reduce sum f_upperPunch[4] +variable avgUpperPunchForce equal c_avgUpperPunchForce +compute avgLowerPunchForce all reduce sum f_lowerPunch[4] +variable avgLowerPunchForce equal c_avgLowerPunchForce + +#fix printFD all print 1 "${disp_upper} ${avgUpperPunchForce} ${avgLowerPunchForce}" file punch_force_disp_tableting200.csv screen no + +##################################### INTEGRATION AND GRAVITY ################################################# + +fix 1 all nve/sphere +fix grav all gravity 9.81 vector 0 0 -1 + +########################################### SCREEN OUTPUT #################################################### + +compute 1 all erotate/sphere +thermo_style custom dt step atoms ke vol v_disp_upper +thermo 100 +thermo_modify lost ignore norm no + +##################################### SET UP DUMP OUTPUTS #################################################### + +compute ke all ke/atom +variable output_rate equal round(1e-3/dt) + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- MDR contact model command: (i) https://doi.org/10.1016/j.jmps.2023.105492 || (ii) https://doi.org/10.1016/j.jmps.2023.105493 || (iii) https://doi.org/10.31224/4289 + +@Article{zunker2024mechanicallyI, + author = {Zunker, William and Kamrin, Ken}, + title = {A mechanically-derived contact model for adhesive elastic-perfectly plastic particles, + Part I: Utilizing the method of dimensionality reduction}, + journal = {Journal of the Mechanics and Physics of Solids}, + year = {2024}, + volume = {183}, + pages = {105492}, +} + +@Article{zunker2024mechanicallyII, + author = {Zunker, William and Kamrin, Ken}, + title = {A mechanically-derived contact model for adhesive elastic-perfectly plastic particles, + Part II: Contact under high compaction—modeling a bulk elastic response}, + journal = {Journal of the Mechanics and Physics of Solids}, + year = {2024}, + volume = {183}, + pages = {105493}, +} + +@Article{zunker2025experimentally, + author = {Zunker, William and Dunatunga, Sachith and Thakur, Subhash and Tang, Pingjun and Kamrin, Ken}, + title = {Experimentally validated DEM for large deformation powder compaction: + mechanically-derived contact model and screening of non-physical contacts}, + journal = {Powder Technology}, + year = {2025}, + pages = {120972}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 10 steps, delay = 60 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0.002318 + ghost atom cutoff = 0.002318 + binsize = 0.001159, bins = 9 9 19 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair granular, perpetual + attributes: half, newton off, size, history + pair build: half/size/bin/atomonly/newtoff + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 72.3 | 72.3 | 72.3 Mbytes + Dt Step Atoms KinEng Volume v_disp_upper + 4e-06 0 200 0 2.1e-06 0 +Loop time of 7.43e-07 on 1 procs for 0 steps with 200 atoms + +134.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 7.43e-07 | | |100.00 + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1341 ave 1341 max 1341 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1341 +Ave neighs/atom = 6.705 +Neighbor list builds = 0 +Dangerous builds not checked + +compute sigmaxx all property/atom d_sigmaxx +compute sigmayy all property/atom d_sigmayy +compute sigmazz all property/atom d_sigmazz +compute Velas all property/atom d_Velas + +compute sigmaxx_ave all reduce ave c_sigmaxx +compute sigmayy_ave all reduce ave c_sigmayy +compute sigmazz_ave all reduce ave c_sigmazz +compute Velas_sum all reduce sum c_Velas + +variable sxx_ave equal c_sigmaxx_ave +variable syy_ave equal c_sigmayy_ave +variable szz_ave equal c_sigmazz_ave +variable Vparticles equal c_Velas_sum + +#fix log all print 1 "${sxx_ave} ${syy_ave} ${szz_ave} ${Vparticles}" file average_normal_stresses_tableting200.csv screen no +#dump dumpParticles all custom ${output_rate} tableting200.dump id type mass diameter x y z vx vy vz fx fy fz c_ke c_sigmaxx c_sigmayy c_sigmazz +#dump dumpParticlesVTK all vtk ${output_rate} post/particles_*.vtk id x y z fx fy fz vx vy vz c_ke radius c_sigmaxx c_sigmayy c_sigmazz + +############################################## RUN SIMULATION ################################################# + +variable upper_punch_stroke equal 0.7*${dieHeight} +variable upper_punch_stroke equal 0.7*0.01 +variable vel_upper equal 0.25 + +variable settling_steps equal round(0.02/dt) +variable compression_steps equal 2*round(${upper_punch_stroke}/${vel_upper}/dt) +variable compression_steps equal 2*round(0.007/${vel_upper}/dt) +variable compression_steps equal 2*round(0.007/0.25/dt) +variable ejection_steps equal ${compression_steps} +variable ejection_steps equal 14000 +variable free_float_steps equal round(0.02/dt) + +##### SETTLING ##### + +run ${settling_steps} +run 5000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 72.3 | 72.3 | 72.3 Mbytes + Dt Step Atoms KinEng Volume v_disp_upper + 4e-06 0 200 0 2.1e-06 0 + 4e-06 100 200 1.5945503e-09 2.1e-06 0 + 4e-06 200 200 6.3750614e-09 2.1e-06 0 + 4e-06 300 200 1.4225143e-08 2.1e-06 0 + 4e-06 400 200 2.5255561e-08 2.1e-06 0 + 4e-06 500 200 3.947508e-08 2.1e-06 0 + 4e-06 600 200 5.6839079e-08 2.1e-06 0 + 4e-06 700 200 7.7346494e-08 2.1e-06 0 + 4e-06 800 200 1.0075645e-07 2.1e-06 0 + 4e-06 900 200 1.2660105e-07 2.1e-06 0 + 4e-06 1000 200 1.5571123e-07 2.1e-06 0 + 4e-06 1100 200 1.8785107e-07 2.1e-06 0 + 4e-06 1200 200 2.2200974e-07 2.1e-06 0 + 4e-06 1300 200 2.6009223e-07 2.1e-06 0 + 4e-06 1400 200 3.0148646e-07 2.1e-06 0 + 4e-06 1500 200 3.4269724e-07 2.1e-06 0 + 4e-06 1600 200 3.8502938e-07 2.1e-06 0 + 4e-06 1700 200 4.2763891e-07 2.1e-06 0 + 4e-06 1800 200 4.6779321e-07 2.1e-06 0 + 4e-06 1900 200 5.1285578e-07 2.1e-06 0 + 4e-06 2000 200 5.6630973e-07 2.1e-06 0 + 4e-06 2100 200 6.1904302e-07 2.1e-06 0 + 4e-06 2200 200 6.7462868e-07 2.1e-06 0 + 4e-06 2300 200 7.3066636e-07 2.1e-06 0 + 4e-06 2400 200 7.7407334e-07 2.1e-06 0 + 4e-06 2500 200 8.3353557e-07 2.1e-06 0 + 4e-06 2600 200 9.0017986e-07 2.1e-06 0 + 4e-06 2700 200 9.5154909e-07 2.1e-06 0 + 4e-06 2800 200 1.0110977e-06 2.1e-06 0 + 4e-06 2900 200 1.0661364e-06 2.1e-06 0 + 4e-06 3000 200 1.1226841e-06 2.1e-06 0 + 4e-06 3100 200 1.1703917e-06 2.1e-06 0 + 4e-06 3200 200 1.2254551e-06 2.1e-06 0 + 4e-06 3300 200 1.2239859e-06 2.1e-06 0 + 4e-06 3400 200 1.273437e-06 2.1e-06 0 + 4e-06 3500 200 1.3357598e-06 2.1e-06 0 + 4e-06 3600 200 1.3949477e-06 2.1e-06 0 + 4e-06 3700 200 1.459988e-06 2.1e-06 0 + 4e-06 3800 200 1.5053806e-06 2.1e-06 0 + 4e-06 3900 200 1.4952453e-06 2.1e-06 0 + 4e-06 4000 200 1.5037857e-06 2.1e-06 0 + 4e-06 4100 200 1.5225204e-06 2.1e-06 0 + 4e-06 4200 200 1.5375323e-06 2.1e-06 0 + 4e-06 4300 200 1.5552328e-06 2.1e-06 0 + 4e-06 4400 200 1.581097e-06 2.1e-06 0 + 4e-06 4500 200 1.6066427e-06 2.1e-06 0 + 4e-06 4600 200 1.6061944e-06 2.1e-06 0 + 4e-06 4700 200 1.6110891e-06 2.1e-06 0 + 4e-06 4800 200 1.6072997e-06 2.1e-06 0 + 4e-06 4900 200 1.5907992e-06 2.1e-06 0 + 4e-06 5000 200 1.5501104e-06 2.1e-06 0 +Loop time of 0.592588 on 1 procs for 5000 steps with 200 atoms + +99.4% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.20465 | 0.20465 | 0.20465 | 0.0 | 34.53 +Neigh | 0.013252 | 0.013252 | 0.013252 | 0.0 | 2.24 +Comm | 0.00037594 | 0.00037594 | 0.00037594 | 0.0 | 0.06 +Output | 0.00037454 | 0.00037454 | 0.00037454 | 0.0 | 0.06 +Modify | 0.37295 | 0.37295 | 0.37295 | 0.0 | 62.93 +Other | | 0.0009914 | | | 0.17 + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1632 ave 1632 max 1632 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1632 +Ave neighs/atom = 8.16 +Neighbor list builds = 83 +Dangerous builds not checked + +##### Compression & Release ##### + +variable punch_frequency equal PI/2/(dt*${compression_steps}/2) +variable punch_frequency equal PI/2/(dt*14000/2) +variable disp_upper equal -${upper_punch_stroke}*sin(${punch_frequency}*elapsed*dt) +variable disp_upper equal -0.007*sin(${punch_frequency}*elapsed*dt) +variable disp_upper equal -0.007*sin(56.0998688141035*elapsed*dt) +variable short_release equal round(${compression_steps}*1.0) +variable short_release equal round(14000*1.0) +run ${short_release} +run 14000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 72.3 | 72.3 | 72.3 Mbytes + Dt Step Atoms KinEng Volume v_disp_upper + 4e-06 5000 200 1.5501104e-06 2.1e-06 0 + 4e-06 5100 200 1.5146077e-06 2.1e-06 -0.00015706645 + 4e-06 5200 200 1.4902158e-06 2.1e-06 -0.00031405381 + 4e-06 5300 200 1.3871134e-06 2.1e-06 -0.00047088304 + 4e-06 5400 200 1.3531184e-06 2.1e-06 -0.00062747516 + 4e-06 5500 200 1.3154278e-06 2.1e-06 -0.00078375133 + 4e-06 5600 200 1.2461265e-06 2.1e-06 -0.00093963286 + 4e-06 5700 200 1.1840322e-06 2.1e-06 -0.0010950413 + 4e-06 5800 200 1.083844e-06 2.1e-06 -0.0012498983 + 4e-06 5900 200 9.8572649e-07 2.1e-06 -0.0014041259 + 4e-06 6000 200 8.6605656e-07 2.1e-06 -0.0015576465 + 4e-06 6100 200 7.6694391e-07 2.1e-06 -0.0017103828 + 4e-06 6200 200 7.1292979e-07 2.1e-06 -0.0018622579 + 4e-06 6300 200 6.475067e-07 2.1e-06 -0.0020131953 + 4e-06 6400 200 5.378202e-07 2.1e-06 -0.002163119 + 4e-06 6500 200 4.5668598e-07 2.1e-06 -0.0023119534 + 4e-06 6600 200 3.1208987e-07 2.1e-06 -0.0024596238 + 4e-06 6700 200 2.2996407e-07 2.1e-06 -0.0026060556 + 4e-06 6800 200 1.658813e-07 2.1e-06 -0.0027511752 + 4e-06 6900 200 1.4495016e-07 2.1e-06 -0.0028949095 + 4e-06 7000 200 1.6172966e-07 2.1e-06 -0.0030371862 + 4e-06 7100 200 4.6620591e-07 2.1e-06 -0.0031779335 + 4e-06 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-0.0010950413 + 4e-06 18400 200 9.5744931e-18 2.1e-06 -0.00093963286 + 4e-06 18500 200 7.8604487e-18 2.1e-06 -0.00078375133 + 4e-06 18600 200 4.3166295e-18 2.1e-06 -0.00062747516 + 4e-06 18700 200 1.5188792e-18 2.1e-06 -0.00047088304 + 4e-06 18800 200 2.3221067e-19 2.1e-06 -0.00031405381 + 4e-06 18900 200 4.7558964e-21 2.1e-06 -0.00015706645 + 4e-06 19000 200 1.4567292e-19 2.1e-06 2.0903119e-17 +Loop time of 6.96616 on 1 procs for 14000 steps with 200 atoms + +99.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.8534 | 3.8534 | 3.8534 | 0.0 | 55.32 +Neigh | 0.038778 | 0.038778 | 0.038778 | 0.0 | 0.56 +Comm | 0.0015081 | 0.0015081 | 0.0015081 | 0.0 | 0.02 +Output | 0.0018007 | 0.0018007 | 0.0018007 | 0.0 | 0.03 +Modify | 3.0668 | 3.0668 | 3.0668 | 0.0 | 44.02 +Other | | 0.003851 | | | 0.06 + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3031 ave 3031 max 3031 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3031 +Ave neighs/atom = 15.155 +Neighbor list builds = 233 +Dangerous builds not checked + +##### EJECTION ##### + +variable punch_frequency equal PI/2/(dt*${ejection_steps}) +variable punch_frequency equal PI/2/(dt*14000) +variable disp_lower equal ${dieHeight}*sin(${punch_frequency}*elapsed*dt) +variable disp_lower equal 0.01*sin(${punch_frequency}*elapsed*dt) +variable disp_lower equal 0.01*sin(28.0499344070517*elapsed*dt) +variable disp_upper equal 0.9*v_disp_lower +run ${ejection_steps} +run 14000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 72.31 | 72.31 | 72.31 Mbytes + Dt Step Atoms KinEng Volume v_disp_upper + 4e-06 19000 200 1.4567292e-19 2.1e-06 0 + 4e-06 19100 200 1.9132195e-05 2.1e-06 0.00010097765 + 4e-06 19200 200 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200 3.6856646e-08 2.1e-06 0.0089796139 + 4e-06 32500 200 2.5648284e-08 2.1e-06 0.0089858413 + 4e-06 32600 200 1.637837e-08 2.1e-06 0.0089909376 + 4e-06 32700 200 9.2578154e-09 2.1e-06 0.008994902 + 4e-06 32800 200 4.0824723e-09 2.1e-06 0.0089977341 + 4e-06 32900 200 1.0371165e-09 2.1e-06 0.0089994335 + 4e-06 33000 200 6.1012168e-14 2.1e-06 0.009 +Loop time of 7.70808 on 1 procs for 14000 steps with 200 atoms + +99.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.4414 | 4.4414 | 4.4414 | 0.0 | 57.62 +Neigh | 0.040941 | 0.040941 | 0.040941 | 0.0 | 0.53 +Comm | 0.001526 | 0.001526 | 0.001526 | 0.0 | 0.02 +Output | 0.0019617 | 0.0019617 | 0.0019617 | 0.0 | 0.03 +Modify | 3.2183 | 3.2183 | 3.2183 | 0.0 | 41.75 +Other | | 0.003942 | | | 0.05 + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3026 ave 3026 max 3026 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3026 +Ave neighs/atom = 15.13 +Neighbor list builds = 233 +Dangerous builds not checked + +##### FREE FLOAT ##### + +variable disp_lower equal ${dieHeight} +variable disp_lower equal 0.01 +variable disp_upper equal ${dieHeight}*0.9 +variable disp_upper equal 0.01*0.9 +variable max_disp equal ${dieRadius}*0.75 +variable max_disp equal 0.004*0.75 +run ${free_float_steps} +run 5000 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 72.31 | 72.31 | 72.31 Mbytes + Dt Step Atoms KinEng Volume v_disp_upper + 4e-06 33000 200 6.1012168e-14 2.1e-06 0.009 + 4e-06 33100 200 6.7902539e-11 2.1e-06 0.009 + 4e-06 33200 200 2.0896758e-11 2.1e-06 0.009 + 4e-06 33300 200 2.5200405e-11 2.1e-06 0.009 + 4e-06 33400 200 2.1747895e-12 2.1e-06 0.009 + 4e-06 33500 200 1.1228817e-11 2.1e-06 0.009 + 4e-06 33600 200 3.3597579e-12 2.1e-06 0.009 + 4e-06 33700 200 1.4808583e-12 2.1e-06 0.009 + 4e-06 33800 200 3.5132295e-12 2.1e-06 0.009 + 4e-06 33900 200 8.2438639e-14 2.1e-06 0.009 + 4e-06 34000 200 1.3267378e-12 2.1e-06 0.009 + 4e-06 34100 200 6.2365031e-13 2.1e-06 0.009 + 4e-06 34200 200 1.1820072e-13 2.1e-06 0.009 + 4e-06 34300 200 5.2797742e-13 2.1e-06 0.009 + 4e-06 34400 200 3.2199555e-14 2.1e-06 0.009 + 4e-06 34500 200 1.553388e-13 2.1e-06 0.009 + 4e-06 34600 200 1.1458173e-13 2.1e-06 0.009 + 4e-06 34700 200 5.8686124e-15 2.1e-06 0.009 + 4e-06 34800 200 7.3486748e-14 2.1e-06 0.009 + 4e-06 34900 200 1.0877367e-14 2.1e-06 0.009 + 4e-06 35000 200 1.5284442e-14 2.1e-06 0.009 + 4e-06 35100 200 2.0294057e-14 2.1e-06 0.009 + 4e-06 35200 200 1.5385334e-17 2.1e-06 0.009 + 4e-06 35300 200 9.5858898e-15 2.1e-06 0.009 + 4e-06 35400 200 3.1985384e-15 2.1e-06 0.009 + 4e-06 35500 200 1.1327574e-15 2.1e-06 0.009 + 4e-06 35600 200 3.3810722e-15 2.1e-06 0.009 + 4e-06 35700 200 1.2867327e-16 2.1e-06 0.009 + 4e-06 35800 200 1.0755232e-15 2.1e-06 0.009 + 4e-06 35900 200 7.3381985e-16 2.1e-06 0.009 + 4e-06 36000 200 3.7750251e-17 2.1e-06 0.009 + 4e-06 36100 200 4.8518794e-16 2.1e-06 0.009 + 4e-06 36200 200 8.361623e-17 2.1e-06 0.009 + 4e-06 36300 200 8.9347649e-17 2.1e-06 0.009 + 4e-06 36400 200 1.4528409e-16 2.1e-06 0.009 + 4e-06 36500 200 8.2328133e-19 2.1e-06 0.009 + 4e-06 36600 200 5.9628413e-17 2.1e-06 0.009 + 4e-06 36700 200 2.857306e-17 2.1e-06 0.009 + 4e-06 36800 200 4.1078269e-18 2.1e-06 0.009 + 4e-06 36900 200 2.4094514e-17 2.1e-06 0.009 + 4e-06 37000 200 2.6153896e-18 2.1e-06 0.009 + 4e-06 37100 200 5.6577297e-18 2.1e-06 0.009 + 4e-06 37200 200 6.5849416e-18 2.1e-06 0.009 + 4e-06 37300 200 4.5596918e-21 2.1e-06 0.009 + 4e-06 37400 200 3.2329813e-18 2.1e-06 0.009 + 4e-06 37500 200 1.123288e-18 2.1e-06 0.009 + 4e-06 37600 200 3.4227094e-19 2.1e-06 0.009 + 4e-06 37700 200 1.1782135e-18 2.1e-06 0.009 + 4e-06 37800 200 6.9535961e-20 2.1e-06 0.009 + 4e-06 37900 200 3.4055174e-19 2.1e-06 0.009 + 4e-06 38000 200 2.8968649e-19 2.1e-06 0.009 +Loop time of 2.65906 on 1 procs for 5000 steps with 200 atoms + +99.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.5595 | 1.5595 | 1.5595 | 0.0 | 58.65 +Neigh | 0.012904 | 0.012904 | 0.012904 | 0.0 | 0.49 +Comm | 0.00041333 | 0.00041333 | 0.00041333 | 0.0 | 0.02 +Output | 0.00053486 | 0.00053486 | 0.00053486 | 0.0 | 0.02 +Modify | 1.0844 | 1.0844 | 1.0844 | 0.0 | 40.78 +Other | | 0.001336 | | | 0.05 + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3026 ave 3026 max 3026 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3026 +Ave neighs/atom = 15.13 +Neighbor list builds = 83 +Dangerous builds not checked +Total wall time: 0:00:18 diff --git a/examples/granular/log.4Feb25.triaxial.compaction.12.g++.1 b/examples/granular/log.4Feb25.triaxial.compaction.12.g++.1 new file mode 100644 index 00000000000..1992fb2555e --- /dev/null +++ b/examples/granular/log.4Feb25.triaxial.compaction.12.g++.1 @@ -0,0 +1,784 @@ +LAMMPS (4 Feb 2025 - Development - patch_5May2020-22356-g0c29a0a0c9-modified) +############################### SIMULATION SETTINGS ################################################### + +atom_style sphere 1 +atom_modify map array +comm_modify vel yes +units si +newton off +neighbor 2 bin +neigh_modify delay 0 +timestep 1e-6 + +##################### SIMULATION BOUNDING BOX, INSERT PARTICLES, AND INTEGRATION ####################### + +boundary f f f +read_data spheres12.data +Reading data file ... + orthogonal box = (-10 -10 -10) to (10 10 10) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 12 atoms + read_data CPU = 0.029 seconds +fix integr all nve/sphere + +# create pair group for contact area outputs +group particles_1_12 id 1 12 +2 atoms in group particles_1_12 + +########################### PARTICLE MATERIAL PROPERTIES AND FORCE MODEL ############################### + +variable atomRadius equal 0.5 + +pair_style granular + +# mdr = E, nu, Y, gamma, psi_b, damp +variable YoungsModulus equal 1e9 +variable PoissonsRatio equal 0.3 +variable YieldStress equal 50e6 +variable SurfaceEnergy equal 0.0 +variable psi_b equal 0.5 +variable damp equal 0.2 +variable damp_type equal 1 + +# linear_history = k_t, x_gamma,t, mu_s +variable kt equal 2/7*${YoungsModulus}*${atomRadius} +variable kt equal 2/7*1000000000*${atomRadius} +variable kt equal 2/7*1000000000*0.5 +variable xgammat equal 0.0 +variable mu_s equal 0.5 + +pair_coeff * * mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history ${kt} ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 ${xgammat} ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 ${mu_s} +pair_coeff * * mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 0.5 + +######################################### ADD IN PLANES ################################################ + +variable boxWidth equal 3 +variable halfBoxWidth equal ${boxWidth}/2 +variable halfBoxWidth equal 3/2 + +variable plane_disp equal 0.0 +variable plane_disp_neg equal 0.0 + +region plane_yz_pos plane ${halfBoxWidth} 0 0 -1 0 0 side in move v_plane_disp_neg NULL NULL units box +region plane_yz_pos plane 1.5 0 0 -1 0 0 side in move v_plane_disp_neg NULL NULL units box +region plane_yz_neg plane -${halfBoxWidth} 0 0 1 0 0 side in move v_plane_disp NULL NULL units box +region plane_yz_neg plane -1.5 0 0 1 0 0 side in move v_plane_disp NULL NULL units box +region plane_xz_pos plane 0 ${halfBoxWidth} 0 0 -1 0 side in move NULL v_plane_disp_neg NULL units box +region plane_xz_pos plane 0 1.5 0 0 -1 0 side in move NULL v_plane_disp_neg NULL units box +region plane_xz_neg plane 0 -${halfBoxWidth} 0 0 1 0 side in move NULL v_plane_disp NULL units box +region plane_xz_neg plane 0 -1.5 0 0 1 0 side in move NULL v_plane_disp NULL units box +region plane_xy_pos plane 0 0 ${halfBoxWidth} 0 0 -1 side in move NULL NULL v_plane_disp_neg units box +region plane_xy_pos plane 0 0 1.5 0 0 -1 side in move NULL NULL v_plane_disp_neg units box +region plane_xy_neg plane 0 0 -${halfBoxWidth} 0 0 1 side in move NULL NULL v_plane_disp units box +region plane_xy_neg plane 0 0 -1.5 0 0 1 side in move NULL NULL v_plane_disp units box + +variable wall_contact_string string "granular mdr ${YoungsModulus} ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} " +granular mdr 1000000000 ${PoissonsRatio} ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 ${YieldStress} ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 ${SurfaceEnergy} ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 0 ${psi_b} ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 0 0.5 ${damp} damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr ${damp_type} tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history ${kt} ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 ${xgammat} ${mu_s} +granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 ${mu_s} +granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 0.5 + +fix plane_yz_pos all wall/gran/region ${wall_contact_string} region plane_yz_pos contacts +fix plane_yz_pos all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 0.5 region plane_yz_pos contacts +fix plane_yz_neg all wall/gran/region ${wall_contact_string} region plane_yz_neg contacts +fix plane_yz_neg all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 0.5 region plane_yz_neg contacts +fix plane_xz_pos all wall/gran/region ${wall_contact_string} region plane_xz_pos contacts +fix plane_xz_pos all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 0.5 region plane_xz_pos contacts +fix plane_xz_neg all wall/gran/region ${wall_contact_string} region plane_xz_neg contacts +fix plane_xz_neg all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 0.5 region plane_xz_neg contacts +fix plane_xy_pos all wall/gran/region ${wall_contact_string} region plane_xy_pos contacts +fix plane_xy_pos all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 0.5 region plane_xy_pos contacts +fix plane_xy_neg all wall/gran/region ${wall_contact_string} region plane_xy_neg contacts +fix plane_xy_neg all wall/gran/region granular mdr 1000000000 0.3 50000000 0 0.5 0.2 damping mdr 1 tangential linear_history 142857142.857143 0 0.5 region plane_xy_neg contacts + +compute plane_xy_neg_force all reduce sum f_plane_xy_neg[4] +variable plane_xy_neg_force equal c_plane_xy_neg_force + +compute plane_xz_neg_force all reduce sum f_plane_xz_neg[3] +variable plane_xz_neg_force equal c_plane_xz_neg_force + +compute plane_yz_neg_force all reduce sum f_plane_yz_neg[2] +variable plane_yz_neg_force equal c_plane_yz_neg_force + +#fix print1 all print 1 "${plane_disp} ${plane_xy_neg_force} ${plane_xz_neg_force} ${plane_yz_neg_force}" file force_disp_triaxial12.csv screen no + +######################################## SCREEN OUTPUT #################################################### + +compute 1 all erotate/sphere +thermo_style custom dt step atoms ke c_1 vol +thermo 100 +thermo_modify lost ignore norm no + +##################################### DEFINE WALL MOVEMENT ################################################# + +variable disp_max equal 0.499 +variable ddisp equal 0.00001 +variable compression_steps equal round(${disp_max}/${ddisp}) +variable compression_steps equal round(0.499/${ddisp}) +variable compression_steps equal round(0.499/1e-05) +variable output_rate equal round(${compression_steps}/100) +variable output_rate equal round(49900/100) + +##################################### SET UP DUMP OUTPUTS #################################################### + +#dump dumpParticles all custom ${output_rate} triaxial_compaction_12.dump id type mass x y z vx vy vz fx fy fz radius +#dump dmp all vtk ${output_rate} post/triaxial12particles_*.vtk id type mass x y z vx vy vz fx fy fz radius + +#################################### COMPRESS THE PARTICLES ################################################## + +run 0 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- MDR contact model command: (i) https://doi.org/10.1016/j.jmps.2023.105492 || (ii) https://doi.org/10.1016/j.jmps.2023.105493 || (iii) https://doi.org/10.31224/4289 + +@Article{zunker2024mechanicallyI, + author = {Zunker, William and Kamrin, Ken}, + title = {A mechanically-derived contact model for adhesive elastic-perfectly plastic particles, + Part I: Utilizing the method of dimensionality reduction}, + journal = {Journal of the Mechanics and Physics of Solids}, + year = {2024}, + volume = {183}, + pages = {105492}, +} + +@Article{zunker2024mechanicallyII, + author = {Zunker, William and Kamrin, Ken}, + title = {A mechanically-derived contact model for adhesive elastic-perfectly plastic particles, + Part II: Contact under high compaction—modeling a bulk elastic response}, + journal = {Journal of the Mechanics and Physics of Solids}, + year = {2024}, + volume = {183}, + pages = {105493}, +} + +@Article{zunker2025experimentally, + author = {Zunker, William and Dunatunga, Sachith and Thakur, Subhash and Tang, Pingjun and Kamrin, Ken}, + title = {Experimentally validated DEM for large deformation powder compaction: + mechanically-derived contact model and screening of non-physical contacts}, + journal = {Powder Technology}, + year = {2025}, + pages = {120972}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.2 + ghost atom cutoff = 3.2 + binsize = 1.6, bins = 13 13 13 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair granular, perpetual + attributes: half, newton off, size, history + pair build: half/size/bin/atomonly/newtoff + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 74.54 | 74.54 | 74.54 Mbytes + Dt Step Atoms KinEng c_1 Volume + 1e-06 0 12 0 0 8000 +Loop time of 8.28e-07 on 1 procs for 0 steps with 12 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 8.28e-07 | | |100.00 + +Nlocal: 12 ave 12 max 12 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 66 ave 66 max 66 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 66 +Ave neighs/atom = 5.5 +Neighbor list builds = 0 +Dangerous builds = 0 + +# print out contact area evolution for particles 1 and 12 +compute Ac_1_12 particles_1_12 pair/local p13 cutoff radius +compute Ac_1_12_sum particles_1_12 reduce sum c_Ac_1_12 inputs local +variable Ac_1_12 equal c_Ac_1_12_sum +#fix logArea all print 100 "${plane_disp} ${Ac_1_12}" file pair_1_12_contact_area_triaxial12.csv screen no + +variable plane_disp equal ${ddisp}*elapsed +variable plane_disp equal 1e-05*elapsed +variable plane_disp_neg equal -${ddisp}*elapsed +variable plane_disp_neg equal -1e-05*elapsed + +run ${compression_steps} +run 49900 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.2 + ghost atom cutoff = 3.2 + binsize = 1.6, bins = 13 13 13 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair granular, perpetual + attributes: half, newton off, size, history + pair build: half/size/bin/atomonly/newtoff + stencil: full/bin/3d + bin: standard + (2) compute pair/local, occasional + attributes: half, newton off, size + pair build: half/size/bin/atomonly/newtoff + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 75.17 | 75.17 | 75.17 Mbytes + Dt Step Atoms KinEng c_1 Volume + 1e-06 0 12 0 0 8000 + 1e-06 100 12 0.063728867 0 8000 + 1e-06 200 12 0.79328888 0 8000 + 1e-06 300 12 3.1671095 0 8000 + 1e-06 400 12 8.7248683 0 8000 + 1e-06 500 12 20.158012 0 8000 + 1e-06 600 12 41.157061 0 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227411.99 56720.334 8000 + 1e-06 49000 12 221053.64 57003.014 8000 + 1e-06 49100 12 215153.96 57629.419 8000 + 1e-06 49200 12 210402.16 58574.859 8000 + 1e-06 49300 12 207216.41 59750.238 8000 + 1e-06 49400 12 205860.43 61020.818 8000 + 1e-06 49500 12 206382.26 62237.849 8000 + 1e-06 49600 12 208600.44 63264.958 8000 + 1e-06 49700 12 212280.2 63999.734 8000 + 1e-06 49800 12 217167.6 64388.533 8000 + 1e-06 49900 12 223002.61 64430.977 8000 +Loop time of 0.997677 on 1 procs for 49900 steps with 12 atoms + +99.2% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.24529 | 0.24529 | 0.24529 | 0.0 | 24.59 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0019929 | 0.0019929 | 0.0019929 | 0.0 | 0.20 +Output | 0.0024977 | 0.0024977 | 0.0024977 | 0.0 | 0.25 +Modify | 0.74056 | 0.74056 | 0.74056 | 0.0 | 74.23 +Other | | 0.007341 | | | 0.74 + +Nlocal: 12 ave 12 max 12 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 66 ave 66 max 66 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 66 +Ave neighs/atom = 5.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/granular/spheres12.data b/examples/granular/spheres12.data new file mode 100644 index 00000000000..b4f07511acc --- /dev/null +++ b/examples/granular/spheres12.data @@ -0,0 +1,23 @@ +#LAMMPS data file created by matlab. +12 atoms + +1 atom types + +-10.0000000000 10.0000000000 xlo xhi +-10.0000000000 10.0000000000 ylo yhi +-10.0000000000 10.0000000000 zlo zhi + +Atoms + +1 1 0.8000000000 1000.0000000000 0.0717535226 -0.2092222842 0.3662146798 +2 1 1.2000000000 1000.0000000000 -0.8233763986 -0.7426114800 -0.8263932264 +3 1 0.8000000000 1000.0000000000 -1.0685863278 -0.4494609702 0.2196698078 +4 1 0.8000000000 1000.0000000000 0.5829432471 -1.0098803839 -0.7607543861 +5 1 0.8000000000 1000.0000000000 -0.8658471132 0.6951192569 0.0107556658 +6 1 1.2000000000 1000.0000000000 0.3966456126 0.7215053869 -0.7540113087 +7 1 1.2000000000 1000.0000000000 0.7316242921 0.8996483982 0.6751483031 +8 1 1.0000000000 1000.0000000000 0.6267527768 -0.8419367233 0.6964197101 +9 1 0.8000000000 1000.0000000000 -0.0409043189 -0.1452314035 -1.0102948313 +10 1 0.8000000000 1000.0000000000 -0.9495107709 0.6760151650 -0.9220534482 +11 1 1.0000000000 1000.0000000000 -0.7488486472 0.2188003421 0.7892021020 +12 1 1.2000000000 1000.0000000000 0.8968590780 -0.2350366437 -0.2006719701 diff --git a/examples/granular/spheres200.data b/examples/granular/spheres200.data new file mode 100644 index 00000000000..f39724477d4 --- /dev/null +++ b/examples/granular/spheres200.data @@ -0,0 +1,211 @@ +#LAMMPS data file created by matlab. +200 atoms + +1 atom types + +-0.005000 0.005000 xlo xhi +-0.005000 0.005000 ylo yhi +-0.001000 0.020000 zlo zhi + +Atoms + +1 1 0.001206 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0.001415 -0.002271 0.000643 +164 1 0.000919 1560.000000 -0.001406 0.000223 0.006781 +165 1 0.001040 1560.000000 0.000690 0.003193 0.008329 +166 1 0.001055 1560.000000 0.001075 0.002584 0.009093 +167 1 0.001176 1560.000000 0.000851 0.003176 0.000591 +168 1 0.001003 1560.000000 -0.001462 0.001511 0.005544 +169 1 0.001126 1560.000000 -0.000077 0.003324 0.001347 +170 1 0.001068 1560.000000 0.003110 0.000810 0.008495 +171 1 0.001011 1560.000000 -0.001661 0.000117 0.008201 +172 1 0.001066 1560.000000 -0.000359 -0.003279 0.009094 +173 1 0.001303 1560.000000 0.003066 0.001188 0.004082 +174 1 0.000983 1560.000000 0.000354 0.002261 0.003558 +175 1 0.001137 1560.000000 0.002860 -0.001571 0.009180 +176 1 0.001070 1560.000000 0.001246 -0.001279 0.009104 +177 1 0.000886 1560.000000 0.002271 -0.000316 0.003675 +178 1 0.000983 1560.000000 -0.001987 -0.002490 0.005377 +179 1 0.000939 1560.000000 0.000601 -0.000861 0.003477 +180 1 0.001177 1560.000000 0.001522 0.002902 0.001690 +181 1 0.001036 1560.000000 -0.001200 -0.002874 0.004750 +182 1 0.000898 1560.000000 -0.001705 -0.001140 0.005503 +183 1 0.001315 1560.000000 0.002732 0.001766 0.007885 +184 1 0.001318 1560.000000 -0.002909 -0.001610 0.005936 +185 1 0.001218 1560.000000 0.003213 0.000884 0.002316 +186 1 0.001234 1560.000000 -0.002394 -0.002298 0.002575 +187 1 0.001160 1560.000000 -0.003313 -0.000065 0.003625 +188 1 0.001022 1560.000000 -0.003096 -0.001048 0.002151 +189 1 0.000966 1560.000000 0.001891 -0.002093 0.004404 +190 1 0.001048 1560.000000 -0.002367 0.002338 0.000697 +191 1 0.000995 1560.000000 -0.001204 -0.001912 0.002030 +192 1 0.001136 1560.000000 -0.001152 -0.002402 0.009223 +193 1 0.001083 1560.000000 -0.002588 -0.001768 0.000753 +194 1 0.000946 1560.000000 -0.001338 -0.000741 0.006527 +195 1 0.000943 1560.000000 -0.000073 0.003254 0.003663 +196 1 0.001059 1560.000000 0.000087 0.000958 0.006388 +197 1 0.001131 1560.000000 0.001030 0.001019 0.000752 +198 1 0.001257 1560.000000 -0.001365 0.002946 0.009266 +199 1 0.000891 1560.000000 -0.000445 -0.000273 0.002382 +200 1 0.001055 1560.000000 0.001781 0.000748 0.006583 diff --git a/examples/meam/in.meam b/examples/meam/in.meam index b4463be365a..03b4a268ef5 100644 --- a/examples/meam/in.meam +++ b/examples/meam/in.meam @@ -1,30 +1,30 @@ # Test of MEAM potential for SiC system -units metal -boundary p p p +units metal +boundary p p p -atom_style atomic +atom_style atomic -read_data data.meam +read_data data.meam -pair_style meam -pair_coeff * * library.meam Si C SiC.meam Si C +pair_style meam +pair_coeff * * library.meam Si C SiC.meam Si C -neighbor 0.3 bin -neigh_modify delay 10 +neighbor 0.3 bin +neigh_modify delay 10 -fix 1 all nve -thermo 10 -timestep 0.001 +fix 1 all nve +thermo 10 +timestep 0.001 -#dump 1 all atom 50 dump.meam +#dump 1 all atom 50 dump.meam -#dump 2 all image 10 image.*.jpg element element & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 element Si C +#dump 2 all image 10 image.*.jpg element element & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 element Si C -#dump 3 all movie 10 movie.mpg element element & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 element Si C +#dump 3 all movie 10 movie.mpg element element & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 element Si C -run 100 +run 100 diff --git a/examples/melt/in.melt b/examples/melt/in.melt index f169dc2ffca..6b67bfb7747 100644 --- a/examples/melt/in.melt +++ b/examples/melt/in.melt @@ -1,33 +1,33 @@ # 3d Lennard-Jones melt -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.8442 -region box block 0 10 0 10 0 10 -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc 0.8442 +region box block 0 10 0 10 0 10 +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create 3.0 87287 loop geom +velocity all create 3.0 87287 loop geom -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify every 20 delay 0 check no +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no -fix 1 all nve +fix 1 all nve -#dump id all atom 50 dump.melt +#dump id all atom 50 dump.melt -#dump 2 all image 25 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 +#dump 2 all image 25 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 -#dump 3 all movie 25 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 +#dump 3 all movie 25 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 -thermo 50 -run 250 +thermo 50 +run 250 diff --git a/examples/multi/in.granular b/examples/multi/in.granular index 468d0dcbf19..6abbd8da3bb 100644 --- a/examples/multi/in.granular +++ b/examples/multi/in.granular @@ -1,4 +1,4 @@ -# Big colloid particles and small LJ particles +# Binary granular system units lj atom_style sphere diff --git a/examples/peptide/in.peptide b/examples/peptide/in.peptide index 1a4bc6df31e..fc74ec4161f 100644 --- a/examples/peptide/in.peptide +++ b/examples/peptide/in.peptide @@ -1,42 +1,42 @@ # Solvated 5-mer peptide -units real -atom_style full +units real +atom_style full -pair_style lj/charmm/coul/long 8.0 10.0 10.0 +pair_style lj/charmm/coul/long 8.0 10.0 10.0 bond_style harmonic angle_style charmm dihedral_style charmm improper_style harmonic -kspace_style pppm 0.0001 +kspace_style pppm 0.0001 -read_data data.peptide +read_data data.peptide -neighbor 2.0 bin -neigh_modify delay 5 +neighbor 2.0 bin +neigh_modify delay 5 -timestep 2.0 +timestep 2.0 -thermo_style multi -thermo 50 +thermo_style multi +thermo 50 -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 -fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 -group peptide type <= 12 +group peptide type <= 12 -#dump 1 peptide atom 10 dump.peptide +#dump 1 peptide atom 10 dump.peptide -#dump 2 peptide image 25 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 bond atom 0.5 -#dump_modify 2 pad 3 +#dump 2 peptide image 25 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 bond atom 0.5 +#dump_modify 2 pad 3 -#dump 3 peptide movie 25 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 bond atom 0.5 -#dump_modify 3 pad 3 +#dump 3 peptide movie 25 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 bond atom 0.5 +#dump_modify 3 pad 3 -#compute bnd all property/local btype batom1 batom2 -#dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3] +#compute bnd all property/local btype batom1 batom2 +#dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3] -run 300 +run 300 diff --git a/examples/plugins/CMakeLists.txt b/examples/plugins/CMakeLists.txt index 60cbd01d73b..836e1353b0f 100644 --- a/examples/plugins/CMakeLists.txt +++ b/examples/plugins/CMakeLists.txt @@ -94,7 +94,13 @@ add_library(zero2plugin MODULE zero2plugin.cpp pair_zero2.cpp bond_zero2.cpp angle_zero2.cpp dihedral_zero2.cpp improper_zero2.cpp) target_link_libraries(zero2plugin PRIVATE lammps) -set_target_properties(morse2plugin nve2plugin helloplugin zero2plugin PROPERTIES PREFIX "" SUFFIX ".so") +add_library(kspaceplugin MODULE kspaceplugin.cpp kspace_zero2.cpp) +target_link_libraries(kspaceplugin PRIVATE lammps) + +add_library(runminplugin MODULE runminplugin.cpp min_cg2.cpp verlet2.cpp) +target_link_libraries(runminplugin PRIVATE lammps) + +set_target_properties(morse2plugin nve2plugin helloplugin zero2plugin kspaceplugin runminplugin PROPERTIES PREFIX "" SUFFIX ".so") # MacOS seems to need this if(CMAKE_SYSTEM_NAME STREQUAL Darwin) @@ -105,13 +111,13 @@ elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows") set_target_properties(morse2plugin nve2plugin helloplugin zero2plugin PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE) if(CMAKE_CROSSCOMPILING) - set_target_properties(morse2plugin nve2plugin helloplugin zero2plugin + set_target_properties(morse2plugin nve2plugin helloplugin zero2plugin kspaceplugin runminplugin PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols") endif() else() - set_target_properties(morse2plugin nve2plugin helloplugin zero2plugin PROPERTIES + set_target_properties(morse2plugin nve2plugin helloplugin zero2plugin kspaceplugin runminplugin PROPERTIES LINK_FLAGS "-rdynamic") endif() add_custom_target(plugins ALL ${CMAKE_COMMAND} -E echo "Building Plugins" - DEPENDS morse2plugin nve2plugin helloplugin zero2plugin morse2plugin) + DEPENDS morse2plugin nve2plugin helloplugin zero2plugin morse2plugin kspaceplugin runminplugin) diff --git a/examples/plugins/LAMMPSInterfaceCXX.cmake b/examples/plugins/LAMMPSInterfaceCXX.cmake index d1f8faec22d..6ff154dec46 100644 --- a/examples/plugins/LAMMPSInterfaceCXX.cmake +++ b/examples/plugins/LAMMPSInterfaceCXX.cmake @@ -33,90 +33,49 @@ endif() ################################################################################ # MPI configuration +# do not include the (obsolete) MPI C++ bindings which makes +# for leaner object files and avoids namespace conflicts +set(MPI_CXX_SKIP_MPICXX TRUE) if(NOT CMAKE_CROSSCOMPILING) - set(MPI_CXX_SKIP_MPICXX TRUE) - find_package(MPI QUIET) + find_package(MPI QUIET COMPONENTS CXX) option(BUILD_MPI "Build MPI version" ${MPI_FOUND}) else() option(BUILD_MPI "Build MPI version" OFF) endif() if(BUILD_MPI) - # do not include the (obsolete) MPI C++ bindings which makes - # for leaner object files and avoids namespace conflicts - set(MPI_CXX_SKIP_MPICXX TRUE) # We use a non-standard procedure to cross-compile with MPI on Windows if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING) - # Download and configure MinGW compatible MPICH development files for Windows - option(USE_MSMPI "Use Microsoft's MS-MPI SDK instead of MPICH2-1.4.1" OFF) - if(USE_MSMPI) - message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation") - set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball") - set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball") - mark_as_advanced(MPICH2_WIN64_DEVEL_URL) - mark_as_advanced(MPICH2_WIN64_DEVEL_MD5) - - include(ExternalProject) - if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64") - ExternalProject_Add(mpi4win_build - URL ${MPICH2_WIN64_DEVEL_URL} - URL_MD5 ${MPICH2_WIN64_DEVEL_MD5} - CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" - BUILD_BYPRODUCTS /lib/libmsmpi.a) - else() - message(FATAL_ERROR "Only x86 64-bit builds are supported with MS-MPI") - endif() - - ExternalProject_get_property(mpi4win_build SOURCE_DIR) - file(MAKE_DIRECTORY "${SOURCE_DIR}/include") - add_library(MPI::MPI_CXX UNKNOWN IMPORTED) - set_target_properties(MPI::MPI_CXX PROPERTIES - IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmsmpi.a" - INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include" - INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") - add_dependencies(MPI::MPI_CXX mpi4win_build) - - # set variables for status reporting at the end of CMake run - set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include") - set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") - set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmsmpi.a") + message(STATUS "Downloading and configuring MS-MPI 10.1 for Windows cross-compilation") + set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/msmpi-win64-devel.tar.gz" CACHE STRING "URL for MS-MPI (win64) tarball") + set(MPICH2_WIN64_DEVEL_MD5 "86314daf1bffb809f1fcbefb8a547490" CACHE STRING "MD5 checksum of MS-MPI (win64) tarball") + mark_as_advanced(MPICH2_WIN64_DEVEL_URL) + mark_as_advanced(MPICH2_WIN64_DEVEL_MD5) + + include(ExternalProject) + if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64") + ExternalProject_Add(mpi4win_build + URL ${MPICH2_WIN64_DEVEL_URL} + URL_MD5 ${MPICH2_WIN64_DEVEL_MD5} + CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" + BUILD_BYPRODUCTS /lib/libmsmpi.a) else() - # Download and configure custom MPICH files for Windows - message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows") - set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball") - set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball") - mark_as_advanced(MPICH2_WIN64_DEVEL_URL) - mark_as_advanced(MPICH2_WIN64_DEVEL_MD5) - - include(ExternalProject) - if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64") - ExternalProject_Add(mpi4win_build - URL ${MPICH2_WIN64_DEVEL_URL} - URL_MD5 ${MPICH2_WIN64_DEVEL_MD5} - CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" - BUILD_BYPRODUCTS /lib/libmpi.a) - else() - ExternalProject_Add(mpi4win_build - URL ${MPICH2_WIN32_DEVEL_URL} - URL_MD5 ${MPICH2_WIN32_DEVEL_MD5} - CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" - BUILD_BYPRODUCTS /lib/libmpi.a) - endif() - - ExternalProject_get_property(mpi4win_build SOURCE_DIR) - file(MAKE_DIRECTORY "${SOURCE_DIR}/include") - add_library(MPI::MPI_CXX UNKNOWN IMPORTED) - set_target_properties(MPI::MPI_CXX PROPERTIES - IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmpi.a" - INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include" - INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") - add_dependencies(MPI::MPI_CXX mpi4win_build) - - # set variables for status reporting at the end of CMake run - set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include") - set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX") - set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmpi.a") + message(FATAL_ERROR "Only x86 64-bit builds are supported with MS-MPI") endif() + + ExternalProject_get_property(mpi4win_build SOURCE_DIR) + file(MAKE_DIRECTORY "${SOURCE_DIR}/include") + add_library(MPI::MPI_CXX UNKNOWN IMPORTED) + set_target_properties(MPI::MPI_CXX PROPERTIES + IMPORTED_LOCATION "${SOURCE_DIR}/lib/libmsmpi.a" + INTERFACE_INCLUDE_DIRECTORIES "${SOURCE_DIR}/include" + INTERFACE_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX=1") + add_dependencies(MPI::MPI_CXX mpi4win_build) + + # set variables for status reporting at the end of CMake run + set(MPI_CXX_INCLUDE_PATH "${SOURCE_DIR}/include") + set(MPI_CXX_COMPILE_DEFINITIONS "MPICH_SKIP_MPICXX=1") + set(MPI_CXX_LIBRARIES "${SOURCE_DIR}/lib/libmsmpi.a") else() find_package(MPI REQUIRED) option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF) @@ -131,8 +90,8 @@ endif() ################ # integer size selection -set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)") -set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall) +set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)") +set(LAMMPS_SIZES_VALUES smallbig bigbig) set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES}) validate_option(LAMMPS_SIZES LAMMPS_SIZES_VALUES) string(TOUPPER ${LAMMPS_SIZES} LAMMPS_SIZES) diff --git a/examples/plugins/kspace_zero2.cpp b/examples/plugins/kspace_zero2.cpp new file mode 100644 index 00000000000..6c2a63339c9 --- /dev/null +++ b/examples/plugins/kspace_zero2.cpp @@ -0,0 +1,112 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Axel Kohlmeyer (Temple U) +------------------------------------------------------------------------- */ + +#include "kspace_zero2.h" + +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "pair.h" + +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +KSpaceZero2::KSpaceZero2(LAMMPS *lmp) : KSpace(lmp) +{ + ewaldflag = 1; + pppmflag = 1; + msmflag = 1; + dispersionflag = 1; + tip4pflag = 1; + dipoleflag = 1; + spinflag = 1; +} + +/* ---------------------------------------------------------------------- */ + +void KSpaceZero2::settings(int narg, char **arg) +{ + if (narg != 1) error->all(FLERR, "Illegal kspace_style {} command", force->kspace_style); + + accuracy_relative = fabs(utils::numeric(FLERR, arg[0], false, lmp)); + if (accuracy_relative > 1.0) + error->all(FLERR, "Invalid relative accuracy {:g} for kspace_style {}", accuracy_relative, + force->kspace_style); + if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal kspace_style command"); +} + +/* ---------------------------------------------------------------------- */ + +void KSpaceZero2::init() +{ + if (comm->me == 0) utils::logmesg(lmp, "Dummy KSpace initialization ...\n"); + + // error checks + + if (force->pair == nullptr) error->all(FLERR, "KSpace solver requires a pair style"); + if (!atom->q_flag) error->all(FLERR, "KSpace style zero2 requires atom attribute q"); + + // compute two charge force + + two_charge(); + + int itmp; + auto p_cutoff = (double *) force->pair->extract("cut_coul", itmp); + if (p_cutoff == nullptr) error->all(FLERR, "KSpace style is incompatible with Pair style"); + double cutoff = *p_cutoff; + + qsum_qsq(); + + accuracy = accuracy_relative * two_charge_force; + + // make initial g_ewald estimate + // based on desired accuracy and real space cutoff + // fluid-occupied volume used to estimate real-space error + // zprd used rather than zprd_slab + + if (!gewaldflag) { + if (accuracy <= 0.0) error->all(FLERR, "KSpace accuracy must be > 0"); + if (q2 == 0.0) error->all(FLERR, "Must use 'kspace_modify gewald' for uncharged system"); + g_ewald = accuracy * sqrt(atom->natoms * cutoff * domain->xprd * domain->yprd * domain->zprd) / + (2.0 * q2); + if (g_ewald >= 1.0) + g_ewald = (1.35 - 0.15 * log(accuracy)) / cutoff; + else + g_ewald = sqrt(-log(g_ewald)) / cutoff; + } + + if (comm->me == 0) utils::logmesg(lmp, " G vector (1/distance) = {:.8g}\n", g_ewald); +} + +/* ---------------------------------------------------------------------- */ + +void KSpaceZero2::setup() +{ + if (comm->me == 0) utils::logmesg(lmp, "Dummy KSpace setup\n"); +} + +/* ---------------------------------------------------------------------- */ + +void KSpaceZero2::compute(int eflag, int vflag) +{ + ev_init(eflag, vflag); +} diff --git a/examples/plugins/kspace_zero2.h b/examples/plugins/kspace_zero2.h new file mode 100644 index 00000000000..033c2caee58 --- /dev/null +++ b/examples/plugins/kspace_zero2.h @@ -0,0 +1,32 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef LMP_KSPACE_ZERO2_H +#define LMP_KSPACE_ZERO2_H + +#include "kspace.h" + +namespace LAMMPS_NS { + +class KSpaceZero2 : public KSpace { + public: + KSpaceZero2(class LAMMPS *); + + void init() override; + void setup() override; + void settings(int, char **) override; + + void compute(int, int) override; +}; +} // namespace LAMMPS_NS +#endif diff --git a/examples/plugins/kspaceplugin.cpp b/examples/plugins/kspaceplugin.cpp new file mode 100644 index 00000000000..4b93aa27e7c --- /dev/null +++ b/examples/plugins/kspaceplugin.cpp @@ -0,0 +1,34 @@ + +#include "lammpsplugin.h" + +#include "comm.h" +#include "command.h" +#include "error.h" +#include "version.h" + +#include + +#include "kspace_zero2.h" + +using namespace LAMMPS_NS; + +static KSpace *zero2creator(LAMMPS *lmp) +{ + KSpace *ptr = (KSpace *) new KSpaceZero2(lmp); + return ptr; +} + +extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) +{ + lammpsplugin_t plugin; + lammpsplugin_regfunc register_plugin = (lammpsplugin_regfunc) regfunc; + + plugin.version = LAMMPS_VERSION; + plugin.style = "kspace"; + plugin.name = "zero2"; + plugin.info = "zero2 KSpace style v1.0"; + plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)"; + plugin.creator.v1 = (lammpsplugin_factory1 *) &zero2creator; + plugin.handle = handle; + (*register_plugin)(&plugin, lmp); +} diff --git a/examples/plugins/min_cg2.cpp b/examples/plugins/min_cg2.cpp new file mode 100644 index 00000000000..4b9d519d450 --- /dev/null +++ b/examples/plugins/min_cg2.cpp @@ -0,0 +1,192 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "min_cg2.h" + +#include "error.h" +#include "output.h" +#include "timer.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +// EPS_ENERGY = minimum normalization for energy tolerance + +static constexpr double EPS_ENERGY = 1.0e-8; + +/* ---------------------------------------------------------------------- */ + +MinCG2::MinCG2(LAMMPS *lmp) : MinLineSearch(lmp) {} + +/* ---------------------------------------------------------------------- + minimization via conjugate gradient iterations +------------------------------------------------------------------------- */ + +int MinCG2::iterate(int maxiter) +{ + int i,m,n,fail,ntimestep; + double beta,gg,dot[2],dotall[2],fdotf; + double *fatom,*gatom,*hatom; + + // nlimit = max # of CG iterations before restarting + // set to ndoftotal unless too big + + int nlimit = static_cast (MIN(MAXSMALLINT,ndoftotal)); + + // initialize working vectors + + for (i = 0; i < nvec; i++) h[i] = g[i] = fvec[i]; + if (nextra_atom) + for (m = 0; m < nextra_atom; m++) { + fatom = fextra_atom[m]; + gatom = gextra_atom[m]; + hatom = hextra_atom[m]; + n = extra_nlen[m]; + for (i = 0; i < n; i++) hatom[i] = gatom[i] = fatom[i]; + } + if (nextra_global) + for (i = 0; i < nextra_global; i++) hextra[i] = gextra[i] = fextra[i]; + + gg = fnorm_sqr(); + + for (int iter = 0; iter < maxiter; iter++) { + + if (timer->check_timeout(niter)) + return TIMEOUT; + + ntimestep = ++update->ntimestep; + niter++; + + // line minimization along direction h from current atom->x + + eprevious = ecurrent; + fail = (this->*linemin)(ecurrent,alpha_final); + if (fail) return fail; + + // function evaluation criterion + + if (neval >= update->max_eval) return MAXEVAL; + + // energy tolerance criterion + + if (fabs(ecurrent-eprevious) < + update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) + return ETOL; + + // force tolerance criterion + + dot[0] = dot[1] = 0.0; + for (i = 0; i < nvec; i++) { + dot[0] += fvec[i]*fvec[i]; + dot[1] += fvec[i]*g[i]; + } + + if (nextra_atom) + for (m = 0; m < nextra_atom; m++) { + fatom = fextra_atom[m]; + gatom = gextra_atom[m]; + n = extra_nlen[m]; + for (i = 0; i < n; i++) { + dot[0] += fatom[i]*fatom[i]; + dot[1] += fatom[i]*gatom[i]; + } + } + MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world); + if (nextra_global) + for (i = 0; i < nextra_global; i++) { + dotall[0] += fextra[i]*fextra[i]; + dotall[1] += fextra[i]*gextra[i]; + } + + fdotf = 0.0; + if (update->ftol > 0.0) { + if (normstyle == MAX) fdotf = fnorm_max(); // max force norm + else if (normstyle == INF) fdotf = fnorm_inf(); // infinite force norm + else if (normstyle == TWO) fdotf = dotall[0]; // same as fnorm_sqr(), Euclidean force 2-norm + else error->all(FLERR,"Illegal min_modify command"); + if (fdotf < update->ftol*update->ftol) return FTOL; + } + + // update new search direction h from new f = -Grad(x) and old g + // this is Polak-Ribieri formulation + // beta = dotall[0]/gg would be Fletcher-Reeves + // reinitialize CG every ndof iterations by setting beta = 0.0 + + beta = MAX(0.0,(dotall[0] - dotall[1])/gg); + if ((niter+1) % nlimit == 0) beta = 0.0; + gg = dotall[0]; + + for (i = 0; i < nvec; i++) { + g[i] = fvec[i]; + h[i] = g[i] + beta*h[i]; + } + if (nextra_atom) + for (m = 0; m < nextra_atom; m++) { + fatom = fextra_atom[m]; + gatom = gextra_atom[m]; + hatom = hextra_atom[m]; + n = extra_nlen[m]; + for (i = 0; i < n; i++) { + gatom[i] = fatom[i]; + hatom[i] = gatom[i] + beta*hatom[i]; + } + } + if (nextra_global) + for (i = 0; i < nextra_global; i++) { + gextra[i] = fextra[i]; + hextra[i] = gextra[i] + beta*hextra[i]; + } + + // reinitialize CG if new search direction h is not downhill + + dot[0] = 0.0; + for (i = 0; i < nvec; i++) dot[0] += g[i]*h[i]; + if (nextra_atom) + for (m = 0; m < nextra_atom; m++) { + gatom = gextra_atom[m]; + hatom = hextra_atom[m]; + n = extra_nlen[m]; + for (i = 0; i < n; i++) dot[0] += gatom[i]*hatom[i]; + } + MPI_Allreduce(dot,dotall,1,MPI_DOUBLE,MPI_SUM,world); + if (nextra_global) + for (i = 0; i < nextra_global; i++) + dotall[0] += gextra[i]*hextra[i]; + + if (dotall[0] <= 0.0) { + for (i = 0; i < nvec; i++) h[i] = g[i]; + if (nextra_atom) + for (m = 0; m < nextra_atom; m++) { + gatom = gextra_atom[m]; + hatom = hextra_atom[m]; + n = extra_nlen[m]; + for (i = 0; i < n; i++) hatom[i] = gatom[i]; + } + if (nextra_global) + for (i = 0; i < nextra_global; i++) hextra[i] = gextra[i]; + } + + // output for thermo, dump, restart files + + if (output->next == ntimestep) { + timer->stamp(); + output->write(ntimestep); + timer->stamp(Timer::OUTPUT); + } + } + + return MAXITER; +} diff --git a/examples/plugins/min_cg2.h b/examples/plugins/min_cg2.h new file mode 100644 index 00000000000..f8c083b971e --- /dev/null +++ b/examples/plugins/min_cg2.h @@ -0,0 +1,29 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef LMP_MIN_CG2_H +#define LMP_MIN_CG2_H + +#include "min_linesearch.h" + +namespace LAMMPS_NS { + +class MinCG2 : public MinLineSearch { + public: + MinCG2(class LAMMPS *); + int iterate(int) override; +}; + +} // namespace LAMMPS_NS + +#endif diff --git a/examples/plugins/runminplugin.cpp b/examples/plugins/runminplugin.cpp new file mode 100644 index 00000000000..9f098d6aab9 --- /dev/null +++ b/examples/plugins/runminplugin.cpp @@ -0,0 +1,45 @@ + +#include "lammpsplugin.h" + +#include "version.h" + +#include + +#include "min_cg2.h" +#include "verlet2.h" + +using namespace LAMMPS_NS; + +static Min *min_cg2creator(LAMMPS *lmp) +{ + return new MinCG2(lmp); +} + +static Integrate *verlet2creator(LAMMPS *lmp, int argc, char **argv) +{ + return new Verlet2(lmp, argc, argv); +} + +extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) +{ + lammpsplugin_t plugin; + lammpsplugin_regfunc register_plugin = (lammpsplugin_regfunc) regfunc; + + plugin.version = LAMMPS_VERSION; + + plugin.style = "min"; + plugin.name = "cg2"; + plugin.info = "CG2 minimize style v1.0"; + plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)"; + plugin.creator.v1 = (lammpsplugin_factory1 *) &min_cg2creator; + plugin.handle = handle; + (*register_plugin)(&plugin, lmp); + + plugin.style = "run"; + plugin.name = "verlet2"; + plugin.info = "Verlet2 run style v1.0"; + plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)"; + plugin.creator.v2 = (lammpsplugin_factory2 *) &verlet2creator; + plugin.handle = handle; + (*register_plugin)(&plugin, lmp); +} diff --git a/examples/plugins/verlet2.cpp b/examples/plugins/verlet2.cpp new file mode 100644 index 00000000000..b88857645f5 --- /dev/null +++ b/examples/plugins/verlet2.cpp @@ -0,0 +1,426 @@ +// clang-format off +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "verlet2.h" + +#include "angle.h" +#include "atom.h" +#include "atom_vec.h" +#include "bond.h" +#include "comm.h" +#include "dihedral.h" +#include "domain.h" +#include "error.h" +#include "fix.h" +#include "force.h" +#include "improper.h" +#include "kspace.h" +#include "modify.h" +#include "neighbor.h" +#include "output.h" +#include "pair.h" +#include "timer.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +Verlet2::Verlet2(LAMMPS *lmp, int narg, char **arg) : + Integrate(lmp, narg, arg) {} + +Verlet2::~Verlet2() +{ + // do nothing +} + +/* ---------------------------------------------------------------------- + initialization before run +------------------------------------------------------------------------- */ + +void Verlet2::init() +{ + Integrate::init(); + + // warn if no fixes doing time integration + + bool do_time_integrate = false; + for (const auto &fix : modify->get_fix_list()) + if (fix->time_integrate) do_time_integrate = true; + + if (!do_time_integrate && (comm->me == 0)) + error->warning(FLERR,"No fixes with time integration, atoms won't move" + utils::errorurl(28)); + + // virial_style: + // VIRIAL_PAIR if computed explicitly in pair via sum over pair interactions + // VIRIAL_FDOTR if computed implicitly in pair by + // virial_fdotr_compute() via sum over ghosts + + if (force->newton_pair) virial_style = VIRIAL_FDOTR; + else virial_style = VIRIAL_PAIR; + + // setup lists of computes for global and per-atom PE and pressure + + ev_setup(); + + // detect if fix omp is present for clearing force arrays + + if (modify->get_fix_by_id("package_omp")) external_force_clear = 1; + + // set flags for arrays to clear in force_clear() + + torqueflag = extraflag = 0; + if (atom->torque_flag) torqueflag = 1; + if (atom->avec->forceclearflag) extraflag = 1; + + // orthogonal vs triclinic simulation box + + triclinic = domain->triclinic; +} + +/* ---------------------------------------------------------------------- + setup before run +------------------------------------------------------------------------- */ + +void Verlet2::setup(int flag) +{ + if (comm->me == 0 && screen) { + fputs("Setting up Verlet2 run ...\n",screen); + if (flag) { + utils::print(screen," Unit style : {}\n" + " Current step : {}\n" + " Time step : {}\n", + update->unit_style,update->ntimestep,update->dt); + timer->print_timeout(screen); + } + } + + if (lmp->kokkos) + error->all(FLERR,"KOKKOS package requires run_style verlet2/kk"); + + update->setupflag = 1; + + // setup domain, communication and neighboring + // acquire ghosts + // build neighbor lists + + atom->setup(); + modify->setup_pre_exchange(); + if (triclinic) domain->x2lamda(atom->nlocal); + domain->pbc(); + domain->reset_box(); + comm->setup(); + if (neighbor->style) neighbor->setup_bins(); + comm->exchange(); + if (atom->sortfreq > 0) atom->sort(); + comm->borders(); + if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); + domain->image_check(); + domain->box_too_small_check(); + modify->setup_pre_neighbor(); + neighbor->build(1); + modify->setup_post_neighbor(); + neighbor->ncalls = 0; + + // compute all forces + + force->setup(); + ev_set(update->ntimestep); + force_clear(); + modify->setup_pre_force(vflag); + + if (pair_compute_flag) force->pair->compute(eflag,vflag); + else if (force->pair) force->pair->compute_dummy(eflag,vflag); + + if (atom->molecular != Atom::ATOMIC) { + if (force->bond) force->bond->compute(eflag,vflag); + if (force->angle) force->angle->compute(eflag,vflag); + if (force->dihedral) force->dihedral->compute(eflag,vflag); + if (force->improper) force->improper->compute(eflag,vflag); + } + + if (force->kspace) { + force->kspace->setup(); + if (kspace_compute_flag) force->kspace->compute(eflag,vflag); + else force->kspace->compute_dummy(eflag,vflag); + } + + modify->setup_pre_reverse(eflag,vflag); + if (force->newton) comm->reverse_comm(); + + modify->setup(vflag); + output->setup(flag); + update->setupflag = 0; +} + +/* ---------------------------------------------------------------------- + setup without output + flag = 0 = just force calculation + flag = 1 = reneighbor and force calculation +------------------------------------------------------------------------- */ + +void Verlet2::setup_minimal(int flag) +{ + update->setupflag = 1; + + // setup domain, communication and neighboring + // acquire ghosts + // build neighbor lists + + if (flag) { + modify->setup_pre_exchange(); + if (triclinic) domain->x2lamda(atom->nlocal); + domain->pbc(); + domain->reset_box(); + comm->setup(); + if (neighbor->style) neighbor->setup_bins(); + comm->exchange(); + comm->borders(); + if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); + domain->image_check(); + domain->box_too_small_check(); + modify->setup_pre_neighbor(); + neighbor->build(1); + modify->setup_post_neighbor(); + neighbor->ncalls = 0; + } + + // compute all forces + + ev_set(update->ntimestep); + force_clear(); + modify->setup_pre_force(vflag); + + if (pair_compute_flag) force->pair->compute(eflag,vflag); + else if (force->pair) force->pair->compute_dummy(eflag,vflag); + + if (atom->molecular != Atom::ATOMIC) { + if (force->bond) force->bond->compute(eflag,vflag); + if (force->angle) force->angle->compute(eflag,vflag); + if (force->dihedral) force->dihedral->compute(eflag,vflag); + if (force->improper) force->improper->compute(eflag,vflag); + } + + if (force->kspace) { + force->kspace->setup(); + if (kspace_compute_flag) force->kspace->compute(eflag,vflag); + else force->kspace->compute_dummy(eflag,vflag); + } + + modify->setup_pre_reverse(eflag,vflag); + if (force->newton) comm->reverse_comm(); + + modify->setup(vflag); + update->setupflag = 0; +} + +/* ---------------------------------------------------------------------- + run for N steps +------------------------------------------------------------------------- */ + +void Verlet2::run(int n) +{ + bigint ntimestep; + int nflag,sortflag; + + int n_post_integrate = modify->n_post_integrate; + int n_pre_exchange = modify->n_pre_exchange; + int n_pre_neighbor = modify->n_pre_neighbor; + int n_post_neighbor = modify->n_post_neighbor; + int n_pre_force = modify->n_pre_force; + int n_pre_reverse = modify->n_pre_reverse; + int n_post_force_any = modify->n_post_force_any; + int n_end_of_step = modify->n_end_of_step; + + if (atom->sortfreq > 0) sortflag = 1; + else sortflag = 0; + + for (int i = 0; i < n; i++) { + if (timer->check_timeout(i)) { + update->nsteps = i; + break; + } + + ntimestep = ++update->ntimestep; + ev_set(ntimestep); + + // initial time integration + + timer->stamp(); + modify->initial_integrate(vflag); + if (n_post_integrate) modify->post_integrate(); + timer->stamp(Timer::MODIFY); + + // regular communication vs neighbor list rebuild + + nflag = neighbor->decide(); + + if (nflag == 0) { + timer->stamp(); + comm->forward_comm(); + timer->stamp(Timer::COMM); + } else { + if (n_pre_exchange) { + timer->stamp(); + modify->pre_exchange(); + timer->stamp(Timer::MODIFY); + } + if (triclinic) domain->x2lamda(atom->nlocal); + domain->pbc(); + if (domain->box_change) { + domain->reset_box(); + comm->setup(); + if (neighbor->style) neighbor->setup_bins(); + } + timer->stamp(); + comm->exchange(); + if (sortflag && ntimestep >= atom->nextsort) atom->sort(); + comm->borders(); + if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); + timer->stamp(Timer::COMM); + if (n_pre_neighbor) { + modify->pre_neighbor(); + timer->stamp(Timer::MODIFY); + } + neighbor->build(1); + timer->stamp(Timer::NEIGH); + if (n_post_neighbor) { + modify->post_neighbor(); + timer->stamp(Timer::MODIFY); + } + } + + // force computations + // important for pair to come before bonded contributions + // since some bonded potentials tally pairwise energy/virial + // and Pair:ev_tally() needs to be called before any tallying + + force_clear(); + + timer->stamp(); + + if (n_pre_force) { + modify->pre_force(vflag); + timer->stamp(Timer::MODIFY); + } + + if (pair_compute_flag) { + force->pair->compute(eflag,vflag); + timer->stamp(Timer::PAIR); + } + + if (atom->molecular != Atom::ATOMIC) { + if (force->bond) force->bond->compute(eflag,vflag); + if (force->angle) force->angle->compute(eflag,vflag); + if (force->dihedral) force->dihedral->compute(eflag,vflag); + if (force->improper) force->improper->compute(eflag,vflag); + timer->stamp(Timer::BOND); + } + + if (kspace_compute_flag) { + force->kspace->compute(eflag,vflag); + timer->stamp(Timer::KSPACE); + } + + if (n_pre_reverse) { + modify->pre_reverse(eflag,vflag); + timer->stamp(Timer::MODIFY); + } + + // reverse communication of forces + + if (force->newton) { + comm->reverse_comm(); + timer->stamp(Timer::COMM); + } + + // force modifications, final time integration, diagnostics + + if (n_post_force_any) modify->post_force(vflag); + modify->final_integrate(); + if (n_end_of_step) modify->end_of_step(); + timer->stamp(Timer::MODIFY); + + // all output + + if (ntimestep == output->next) { + timer->stamp(); + output->write(ntimestep); + timer->stamp(Timer::OUTPUT); + } + } +} + +/* ---------------------------------------------------------------------- */ + +void Verlet2::cleanup() +{ + modify->post_run(); + domain->box_too_small_check(); + update->update_time(); +} + +/* ---------------------------------------------------------------------- + clear force on own & ghost atoms + clear other arrays as needed +------------------------------------------------------------------------- */ + +void Verlet2::force_clear() +{ + size_t nbytes; + + if (external_force_clear) return; + + // clear force on all particles + // if either newton flag is set, also include ghosts + // when using threads always clear all forces. + + int nlocal = atom->nlocal; + + if (neighbor->includegroup == 0) { + nbytes = sizeof(double) * nlocal; + if (force->newton) nbytes += sizeof(double) * atom->nghost; + + if (nbytes) { + memset(&atom->f[0][0],0,3*nbytes); + if (torqueflag) memset(&atom->torque[0][0],0,3*nbytes); + if (extraflag) atom->avec->force_clear(0,nbytes); + } + + // neighbor includegroup flag is set + // clear force only on initial nfirst particles + // if either newton flag is set, also include ghosts + + } else { + nbytes = sizeof(double) * atom->nfirst; + + if (nbytes) { + memset(&atom->f[0][0],0,3*nbytes); + if (torqueflag) memset(&atom->torque[0][0],0,3*nbytes); + if (extraflag) atom->avec->force_clear(0,nbytes); + } + + if (force->newton) { + nbytes = sizeof(double) * atom->nghost; + + if (nbytes) { + memset(&atom->f[nlocal][0],0,3*nbytes); + if (torqueflag) memset(&atom->torque[nlocal][0],0,3*nbytes); + if (extraflag) atom->avec->force_clear(nlocal,nbytes); + } + } + } +} diff --git a/examples/plugins/verlet2.h b/examples/plugins/verlet2.h new file mode 100644 index 00000000000..ece4bd45d95 --- /dev/null +++ b/examples/plugins/verlet2.h @@ -0,0 +1,39 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef LMP_VERLET2_H +#define LMP_VERLET2_H + +#include "integrate.h" + +namespace LAMMPS_NS { + +class Verlet2 : public Integrate { + public: + Verlet2(class LAMMPS *, int, char **); + ~Verlet2() override; + void init() override; + void setup(int flag) override; + void setup_minimal(int) override; + void run(int) override; + void force_clear() override; + void cleanup() override; + + protected: + int triclinic; // 0 if domain is orthog, 1 if triclinic + int torqueflag, extraflag; +}; + +} // namespace LAMMPS_NS + +#endif diff --git a/examples/python/betas_python.py b/examples/python/betas_python.py new file mode 100644 index 00000000000..4f7a2ab5ccf --- /dev/null +++ b/examples/python/betas_python.py @@ -0,0 +1,71 @@ +from __future__ import print_function +from lammps import lammps +import ctypes +import numpy as np +from ctypes import * + +#NOTE you may import mala functions here +#import mala. + +flat_beta = True +def get_grid(ngrid): + igrid = 0 + for nx in range(ngrid): + for ny in range(ngrid): + for nz in range(ngrid): + igrid += 1 + return igrid + +from numpy.random import RandomState +def pre_force_callback(lmp): + L = lammps(ptr=lmp) + + def _extract_compute_np(lmp, name, compute_style, result_type, array_shape=None): + if array_shape is None: + array_np = lmp.numpy.extract_compute(name,compute_style, result_type) + else: + ptr = lmp.extract_compute(name, compute_style, result_type) + if result_type == 0: + + # no casting needed, lammps.py already works + + return ptr + if result_type == 2: + ptr = ptr.contents + total_size = np.prod(array_shape) + buffer_ptr = ctypes.cast(ptr, ctypes.POINTER(ctypes.c_double * total_size)) + array_np = np.frombuffer(buffer_ptr.contents, dtype=float) + array_np.shape = array_shape + return array_np + + #------------------------------------------------------------- + # variables to access fix pointer in python if needed + #------------------------------------------------------------- + #fid = 'python/gridforceace' # id for the fix + fid = '4' + ftype = 2 # 0 for scalar 1 for vector 2 for array + result_type = 2 + compute_style = 0 + fstyle = 0 + + ncolbase = 0 + nrow = (get_grid(ngrid=3)) #for now add a dE_I/dB_{I,K}row for ALL gridpoints (global) + ncoef = int(368/2) #number of ace descriptors per atom - may be obtained from ACE functions in mala + ncol = ncoef + ncolbase + # set to 1 if including energy row + #base_array_rows = 1 + base_array_rows=0 + #------------------------------------------------------------- + # dummy function to get dE_I/dB_{I,k} for a + #------------------------------------------------------------- + prng = RandomState(3481) + betas_row = prng.uniform(-1,1,ncoef)*1.e-2 #np.arange(ncoef)*1.e-6 + betas = np.repeat(np.array([betas_row]),repeats = nrow+base_array_rows,axis=0) + + #------------------------------------------------------------- + if flat_beta: + betas = betas.flatten() + return np.ascontiguousarray(betas) + else: + return betas + diff --git a/examples/python/coupling_coefficients.yace b/examples/python/coupling_coefficients.yace new file mode 100644 index 00000000000..cc8addff8db --- /dev/null +++ b/examples/python/coupling_coefficients.yace @@ -0,0 +1,382 @@ +elements: [Cl, Na] +E0: [0.000000, 0.000000] +deltaSplineBins: 0.001000 +embeddings: + 0: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250} + 1: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250} +bonds: + [0, 0]: {nradmax: 8, lmax: 2, nradbasemax: 8, radbasename: ChebExpCos, radparameters: [0.003], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0]], [[0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0]], [[0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 0.003, rcut: 5.5, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.0, inner_cutoff_type: distance} + [0, 1]: {nradmax: 8, lmax: 2, nradbasemax: 8, radbasename: ChebExpCos, radparameters: [0.005], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0]], [[0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0]], [[0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 0.005, rcut: 5.6, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.0, inner_cutoff_type: distance} + [1, 0]: {nradmax: 8, lmax: 2, nradbasemax: 8, radbasename: ChebExpCos, radparameters: [0.005], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0]], [[0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0]], [[0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 0.005, rcut: 5.6, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.0, inner_cutoff_type: distance} + [1, 1]: {nradmax: 8, lmax: 2, nradbasemax: 8, radbasename: ChebExpCos, radparameters: [0.008], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0]], [[0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0]], [[0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 0.008, rcut: 6.0, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.0, inner_cutoff_type: distance} +functions: + 0: + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [3], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [4], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [5], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [6], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [7], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [8], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 1], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [1, 1], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 1], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [1, 1], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 1], ns: [2, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 1], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [1, 1], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 1], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 1, 1], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [1, 1, 1], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 1], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 1, 1], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [1, 1, 1], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 1], ns: [1, 2, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 1], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 1, 1], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [1, 1, 1], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 1, 1], ns: [2, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 1, 1], ns: [2, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 1], ns: [2, 2, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [2, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 1, 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0.23904572186687875, -0.2927700218845599, 0.23904572186687872]} + - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.23904572186687872, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.11952286093343936, 0.11952286093343938, -0.2927700218845599, 0.23904572186687872, 0.11952286093343936, -0.23904572186687875, 0.11952286093343936, 0.23904572186687872, -0.2927700218845599, 0.11952286093343938, 0.11952286093343936, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.23904572186687872]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [0, 0, 0, 0], ms_combs: [0, 0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [0, 0, 0, 0], ms_combs: [0, 0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [0, 0, 0, 0], ms_combs: [0, 0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 1, mus: [1, 1, 1, 0], ns: [1, 1, 1, 1], ls: [0, 0, 0, 0], ms_combs: [0, 0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 1, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [0, 0, 0, 0], ms_combs: [0, 0, 0, 0], ctildes: [1.0]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [0, 1, 0, 0], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [0, 1, 0, 1], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [1, 0, 1, 1], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [1, 1, 0, 0], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [1, 1, 1, 0], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 0, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + 1: + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [3], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [4], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [5], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [6], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [7], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [8], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 1], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [1, 1], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 1], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [1, 1], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 1], ns: [2, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 1], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [1, 1], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: 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0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.23904572186687872, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.11952286093343936, 0.11952286093343938, -0.2927700218845599, 0.23904572186687872, 0.11952286093343936, -0.23904572186687875, 0.11952286093343936, 0.23904572186687872, -0.2927700218845599, 0.11952286093343938, 0.11952286093343936, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.23904572186687872]} + - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1], ns: [2, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.23904572186687872, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.11952286093343936, 0.11952286093343938, -0.2927700218845599, 0.23904572186687872, 0.11952286093343936, -0.23904572186687875, 0.11952286093343936, 0.23904572186687872, -0.2927700218845599, 0.11952286093343938, 0.11952286093343936, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.23904572186687872]} + - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1], ns: [2, 2, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.23904572186687872, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.11952286093343936, 0.11952286093343938, -0.2927700218845599, 0.23904572186687872, 0.11952286093343936, -0.23904572186687875, 0.11952286093343936, 0.23904572186687872, -0.2927700218845599, 0.11952286093343938, 0.11952286093343936, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.23904572186687872]} + - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.23904572186687872, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.11952286093343936, 0.11952286093343938, -0.2927700218845599, 0.23904572186687872, 0.11952286093343936, -0.23904572186687875, 0.11952286093343936, 0.23904572186687872, -0.2927700218845599, 0.11952286093343938, 0.11952286093343936, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.23904572186687872]} + - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.23904572186687872, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.11952286093343936, 0.11952286093343938, -0.2927700218845599, 0.23904572186687872, 0.11952286093343936, -0.23904572186687875, 0.11952286093343936, 0.23904572186687872, -0.2927700218845599, 0.11952286093343938, 0.11952286093343936, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.23904572186687872]} + - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.23904572186687872, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.11952286093343936, 0.11952286093343938, -0.2927700218845599, 0.23904572186687872, 0.11952286093343936, -0.23904572186687875, 0.11952286093343936, 0.23904572186687872, -0.2927700218845599, 0.11952286093343938, 0.11952286093343936, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.23904572186687872]} + - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.23904572186687872, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.11952286093343936, 0.11952286093343938, -0.2927700218845599, 0.23904572186687872, 0.11952286093343936, -0.23904572186687875, 0.11952286093343936, 0.23904572186687872, -0.2927700218845599, 0.11952286093343938, 0.11952286093343936, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.23904572186687872]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [0, 0, 0, 0], ms_combs: [0, 0, 0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [0, 0, 0, 0], ms_combs: [0, 0, 0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [0, 0, 0, 0], ms_combs: [0, 0, 0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 1, mus: [1, 1, 1, 0], ns: [1, 1, 1, 1], ls: [0, 0, 0, 0], ms_combs: [0, 0, 0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 1, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [0, 0, 0, 0], ms_combs: [0, 0, 0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [0, 1, 0, 0], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [0, 1, 0, 1], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [1, 0, 1, 1], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [1, 1, 0, 0], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [1, 1, 1, 0], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 0, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} diff --git a/examples/python/dedb_python.py b/examples/python/dedb_python.py new file mode 100644 index 00000000000..0567e50873f --- /dev/null +++ b/examples/python/dedb_python.py @@ -0,0 +1,69 @@ +from __future__ import print_function +from lammps import lammps +import ctypes +import numpy as np +from numpy.random import RandomState +from ctypes import * + +#NOTE you may import mala functions here +#import mala. + +#for now, a global grid dEdB is used to evaluate forces - this function gives the grid index per nx,ny,nz point +def get_grid(ngrid): + igrid = 0 + for nx in range(ngrid): + for ny in range(ngrid): + for nz in range(ngrid): + igrid += 1 + return igrid + +def pre_force_callback(lmp): + #NOTE inside this callback, you may access the lammps state: + L = lammps(ptr=lmp) + + # flag to use contiguous dEdB (useful for casting numpy arrays in LAMMPS later) + flat_beta = True + #------------------------------------------------------------- + # variables to access fix pointer in python if needed + #------------------------------------------------------------- + fid = '4' + ftype = 2 # 0 for scalar 1 for vector 2 for array + result_type = 2 + compute_style = 0 + fstyle = 0 + + #------------------------------------------------------------- + # variables to define grid + #------------------------------------------------------------- + ncolbase = 0 # = 6 if accessing alocal from the fix + nrow = (get_grid(ngrid=2)) # get the number of global grid points - dE/dB for each + ncoef = int(368/2) #number of ace descriptors per atom - may be obtained from ACE functions in mala + ncol = ncoef + ncolbase + base_array_rows = 0 + #------------------------------------------------------------- + # dummy function to get dE_I/dB_{I,k} for a + #------------------------------------------------------------- + prng = RandomState(3481) + betas_row = prng.uniform(-1,1,ncoef)*1.e-4 #np.arange(ncoef)*1.e-6 + betas = np.repeat(np.array([betas_row]),repeats = nrow+base_array_rows,axis=0) + + #If you need to access descriptors from lammps to evaluate betas, + # a future update will allow you to extract them from the fix with: + #this_fix = L.numpy.extract_fix(fid,fstyle,ftype,nrow,ncol) + + + #NOTE that this accessing the descriptors from the fix so far seems to throw mem. + # errors - possibly due to python garbage collection + # to get around this if this,we may access the descriptors through an extract_compute: + #these_descriptors = L.numpy.extract_compute(cid,cstyle,ctype,crow,ccol) + + #------------------------------------------------------------- + # this preforce callback should return dEdB in numpy array + # format. + #------------------------------------------------------------- + if flat_beta: + betas = betas.flatten() + return np.ascontiguousarray(betas) + else: + return betas + diff --git a/examples/python/dump.1May25.python.wrap.g++.1 b/examples/python/dump.1May25.python.wrap.g++.1 new file mode 100644 index 00000000000..b294b70d67c --- /dev/null +++ b/examples/python/dump.1May25.python.wrap.g++.1 @@ -0,0 +1,234 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +108 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 5.0387885741475218e+00 +0.0000000000000000e+00 5.0387885741475218e+00 +0.0000000000000000e+00 5.0387885741475218e+00 +ITEM: ATOMS id x y z v_xtrunc v_ytrunc v_ztrunc +1 0 0 0 0 0 0 +2 0.839798 0.839798 0 0 0 0 +3 0.839798 0 0.839798 0 0 0 +4 0 0.839798 0.839798 0 0 0 +5 1.6796 0 0 1 0 0 +6 2.51939 0.839798 0 2 0 0 +7 2.51939 0 0.839798 2 0 0 +8 1.6796 0.839798 0.839798 1 0 0 +9 3.35919 0 0 3 0 0 +10 4.19899 0.839798 0 4 0 0 +11 4.19899 0 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+108 3.16394 3.96553 4.31023 3 3 4 +62 0.675354 4.14887 4.94054 0 4 4 +47 4.30691 4.69041 4.14081 4 4 4 +107 4.1529 3.22538 3.79605 4 3 3 +92 0.135168 2.69084 4.12098 0 2 4 +97 0.0727406 3.44797 3.30247 0 3 3 +98 1.0752 4.05296 3.38036 1 4 3 +99 1.0085 3.35058 4.3598 1 3 4 +100 0.054939 4.00087 4.11831 0 4 4 +106 4.09781 4.10691 3.24439 4 4 3 +70 4.24908 3.67507 4.83053 4 3 4 +43 2.34858 4.82316 4.28272 2 4 4 +105 3.14646 3.43756 3.28105 3 3 3 +96 3.1135 2.59262 4.08996 3 2 4 +101 1.72259 3.24691 3.19685 1 3 3 +102 2.54324 4.21582 3.29642 2 4 3 +103 2.33008 3.38603 4.27885 2 3 4 +104 1.65617 4.10852 4.3491 1 4 4 +84 3.36606 2.52455 2.67203 3 2 2 +89 4.22927 3.23505 2.64208 4 3 2 +41 1.78347 4.95586 3.31184 1 4 3 +93 2.47391 2.57508 3.27574 2 2 3 +39 0.578712 4.99093 3.85234 0 4 3 +86 0.144542 4.27264 2.61793 0 4 2 +5 1.50261 4.9277 4.9755 1 4 4 +69 3.10555 3.22911 5.00703 3 3 5 +85 0.965745 3.43479 2.52674 0 3 2 diff --git a/examples/python/force_error.dump b/examples/python/force_error.dump new file mode 100644 index 00000000000..78c642b4b4d --- /dev/null +++ b/examples/python/force_error.dump @@ -0,0 +1,36 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +27 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 1.2299999999999999e+01 +0.0000000000000000e+00 1.2299999999999999e+01 +0.0000000000000000e+00 1.2299999999999999e+01 +ITEM: ATOMS v_ferrx v_ferry v_ferrz v_fnumx v_fnumy v_fnumz fx fy fz +-6.19951e-11 -7.58713e-11 1.0302e-10 -0.042581 -0.0447679 -0.0182386 -0.042581 -0.0447679 -0.0182386 +-1.15324e-09 -6.83069e-10 -1.11442e-09 -0.0685422 -0.0250869 -0.00250979 -0.0685422 -0.0250869 -0.00250979 +-1.31218e-11 7.08604e-11 -3.40421e-11 -0.0373417 -0.0419013 -0.0383014 -0.0373417 -0.0419013 -0.0383014 +4.8847e-10 6.83388e-11 -5.1978e-10 -0.00624131 -0.0747882 -0.0242476 -0.00624131 -0.0747882 -0.0242476 +-9.74319e-11 6.80062e-12 -1.05518e-11 -0.0269083 -0.0406272 -0.0692912 -0.0269083 -0.0406272 -0.0692912 +5.19803e-10 1.0873e-10 3.74081e-11 -0.0460113 -0.0261854 -0.0573406 -0.0460113 -0.0261854 -0.0573406 +3.74026e-11 -1.00672e-11 7.25404e-11 -0.00952708 -0.0376781 -0.0198265 -0.00952708 -0.0376781 -0.0198265 +2.87645e-10 -2.22802e-11 1.15998e-09 -0.0345894 -0.0559887 -0.0909081 -0.0345894 -0.0559887 -0.0909081 +3.4453e-10 -5.8103e-10 -3.43775e-10 -0.0727851 -0.0172051 -0.048487 -0.0727851 -0.0172051 -0.048487 +7.45302e-10 1.12808e-09 8.00453e-10 -0.00887339 -0.0819892 -0.0174709 -0.00887339 -0.0819892 -0.0174709 +6.31626e-10 -1.02371e-09 8.11185e-10 -0.0560607 -0.0364868 -0.0201497 -0.0560607 -0.0364868 -0.0201497 +3.41092e-10 1.63982e-10 6.13433e-11 -0.0175509 -0.00722611 -0.0433399 -0.0175509 -0.00722611 -0.0433399 +-4.26137e-11 -4.01836e-11 -1.33615e-11 -0.0280835 -0.037304 -0.0114681 -0.0280835 -0.037304 -0.0114681 +1.10312e-10 3.10779e-10 9.48799e-12 -0.0347123 -0.0446915 -0.0556344 -0.0347123 -0.0446915 -0.0556344 +-1.11901e-10 -3.10003e-10 1.14926e-11 -0.0675452 0.00910991 -0.0169141 -0.0675452 0.00910991 -0.0169141 +1.26165e-10 -2.15417e-11 1.26727e-10 -0.0247542 -0.0378673 -0.00845793 -0.0247542 -0.0378673 -0.00845793 +-9.67592e-11 -1.15635e-11 6.50399e-11 -0.036231 -0.0133096 -0.0199342 -0.036231 -0.0133096 -0.0199342 +4.18669e-10 -4.19505e-11 1.85127e-10 -0.0530658 0.00729906 -0.0337315 -0.0530658 0.00729906 -0.0337315 +-6.6372e-11 -8.01041e-11 -6.00919e-11 -0.0149293 -0.0404705 -0.00540582 -0.0149293 -0.0404705 -0.00540582 +-3.02678e-10 -1.42272e-10 -5.45316e-10 -0.0264333 -0.0376757 -0.0167649 -0.0264333 -0.0376757 -0.0167649 +1.52977e-09 -6.56218e-09 -4.88754e-09 0.00649436 0.0262364 -0.149893 0.00649436 0.0262364 -0.149893 +5.2414e-11 -1.16705e-10 3.04346e-11 -0.0457751 -0.0610119 -0.00380956 -0.0457751 -0.0610119 -0.00380956 +7.04813e-11 -6.09063e-11 1.59339e-11 -0.0413175 -0.0512686 -0.0361505 -0.0413175 -0.0512686 -0.0361505 +-1.61692e-10 -1.21797e-10 -1.59258e-10 -0.0362753 -0.00313249 -0.036646 -0.0362753 -0.00313249 -0.036646 +4.09459e-10 5.84354e-10 -9.71514e-11 -0.0335889 -0.0837681 -0.00491028 -0.0335889 -0.0837681 -0.00491028 +9.99178e-10 2.2583e-10 4.27024e-10 -0.0840318 -0.0736804 -0.0219763 -0.0840318 -0.0736804 -0.0219763 +1.04547e-11 -2.77425e-10 2.3405e-10 -0.0296852 -0.00747613 -0.0777974 -0.0296852 -0.00747613 -0.0777974 diff --git a/examples/python/in.fix_gridforce_dedb b/examples/python/in.fix_gridforce_dedb new file mode 100644 index 00000000000..f934f59ff11 --- /dev/null +++ b/examples/python/in.fix_gridforce_dedb @@ -0,0 +1,74 @@ +# example with unique grid type + +variable nfreq equal 1 # how frequently to run fix (should be every step) +variable ngrid equal 2 # how many grid points +variable nthermo equal 50 +variable nrep index 1 # number of repeated unit cells for Ca +variable a index 3.316 +variable fdelta index 1.0e-5 # displacement size +variable nugget equal 1.0e-12 # regularization for relerr +variable ndump index 50 # dump output interval + +units metal +atom_modify map hash + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice custom $a & + a1 1 0 0 & + a2 0 1 0 & + a3 0 0 1 & + basis 0 0 0 & + basis 0.5 0.5 0.5 + +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box basis 1 1 + +mass 1 35.453 + +group acegroup type 1 +variable rcutfac equal 6.0 # define rcutfac for pairstyle_zero (must be bigger than radial cutoffs in coupling_coefficients.yace + +variable ace_options string "coupling_coefficients.yace ugridtype 1" + +velocity all create 0.001 87287 + +pair_style zero ${rcutfac} # null pairstyle so that lammps will still evolve system in time/run computes +pair_coeff * * + +timestep 0.5e-3 +neighbor 0.3 bin +neigh_modify every 1 delay 0 check yes + + +#define lammps python command +python pre_force_callback file dedb_python.py + +fix 1 all nve +fix 4 all python/acegridforce ${nfreq} pre_force pre_force_callback grid ${ngrid} ${ngrid} ${ngrid} ${ace_options} +# the fix can evaluate the energy if linear or quasi-linear model parameters are provided +#fix_modify 4 energy yes +compute mygridlocal all pace/grid/local grid ${ngrid} ${ngrid} ${ngrid} ${ace_options} + +variable fsq atom fx^2+fy^2+fz^2 +compute favsq all reduce ave v_fsq + + +thermo ${nfreq} + + +# print the average square force in the output +thermo_style custom step temp pe etotal press c_favsq + +#You may dump the structure to view the dynamics +#dump 4 all custom 1 qdump.xyz id type x y z + +run 10 + +variable fa equal c_favsq +print "last step average square force ${fa}" diff --git a/examples/python/in.force_interface b/examples/python/in.force_interface new file mode 100644 index 00000000000..d1063c5e993 --- /dev/null +++ b/examples/python/in.force_interface @@ -0,0 +1,76 @@ +# example with unique grid type + +variable nfreq equal 1 # how frequently to run fix (should be every step) +variable ngrid equal 3 # how many grid points +variable nthermo equal 1 #frequency for printing thermodynamic data +variable nrep index 3 # number of repeated unit cells for Ca +variable a index 4.1 # fake lattice constant +variable fdelta index 1.0e-5 # displacement size +variable nugget equal 1.0e-12 # regularization for relerr +variable ndump index 50 # dump output interval + +units metal +atom_modify map hash + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +#make a fictitious system to test grid force calculations +lattice custom $a & + a1 1 0 0 & + a2 0 1 0 & + a3 0 0 1 & + basis 0.01 0.01 0.01 + +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box basis 1 1 + +mass 1 35.453 + +group acegroup type 1 +variable rcutfac equal 6.0 # define rcutfac for pairstyle_zero (must be bigger than radial cutoffs in coupling_coefficients.yace + + +variable ace_options string "coupling_coefficients.yace ugridtype 1" + +displace_atoms all random 0.01 0.01 0.01 3542 + +pair_style zero ${rcutfac} # null pairstyle so that lammps will still evolve system in time +pair_coeff * * + +timestep 0.5e-3 +neighbor 0.3 bin +neigh_modify every 1 delay 0 check yes + + +#define lammps python command +python pre_force_callback file betas_python.py + +fix 4 all python/acegridforce ${nfreq} pre_force pre_force_callback grid ${ngrid} ${ngrid} ${ngrid} ${ace_options} +fix_modify 4 energy yes + +thermo ${nthermo} + +# add numdiff (numerical differentiation) forces to validate fix python/gridforceace +fix numforce all numdiff ${nfreq} ${fdelta} +variable ferrx atom f_numforce[1]-fx +variable ferry atom f_numforce[2]-fy +variable ferrz atom f_numforce[3]-fz +variable fnumx atom f_numforce[1] +variable fnumy atom f_numforce[2] +variable fnumz atom f_numforce[3] +variable ferrsq atom v_ferrx^2+v_ferry^2+v_ferrz^2 +compute faverrsq all reduce ave v_ferrsq +variable fsq atom fx^2+fy^2+fz^2 +compute favsq all reduce ave v_fsq +variable frelerr equal sqrt(c_faverrsq/(c_favsq+${nugget})) +dump errors all custom ${ndump} force_error.dump v_ferrx v_ferry v_ferrz v_fnumx v_fnumy v_fnumz fx fy fz + + +thermo_style custom step temp pe etotal press v_frelerr c_faverrsq c_favsq + +run 0 diff --git a/examples/python/in.python.wrap b/examples/python/in.python.wrap new file mode 100644 index 00000000000..47a2d3a572b --- /dev/null +++ b/examples/python/in.python.wrap @@ -0,0 +1,60 @@ +# 3d Lennard-Jones melt with equal- and atom-style variables which +# use a Python function wrapper in their formulas + +variable x index 3 +variable y index 3 +variable z index 3 + +units lj +atom_style atomic + +lattice fcc 0.8442 +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +# define Python truncate() function + +variable foo python truncate +python truncate return v_foo input 1 iv_arg format fi here """ +def truncate(x): + return int(x) +""" + +# use in equal-style variable + +variable scalar equal py_foo(4.5) +print "TRUNCATE ${scalar}" + +# use in atom-style variable +# examine dump file to see truncated xyz coords of each atom + +variable xtrunc atom py_foo(x) +variable ytrunc atom py_foo(y) +variable ztrunc atom py_foo(z) + +dump 1 all custom 100 tmp.dump id x y z v_xtrunc v_ytrunc v_ztrunc + +# use in vector-style variable + +compute ke all temp +variable ke vector c_ke +variable ketrunc vector py_foo(v_ke) +thermo_style custom step temp epair v_ketrunc[*6] + +run 100 + +print "KE TENSOR ${ketrunc}" + + diff --git a/examples/python/log.1May25.python.wrap.g++.1 b/examples/python/log.1May25.python.wrap.g++.1 new file mode 100644 index 00000000000..3a7dd1c7b26 --- /dev/null +++ b/examples/python/log.1May25.python.wrap.g++.1 @@ -0,0 +1,116 @@ +LAMMPS (2 Apr 2025 - Development - patch_2Apr2025-270-g2351418c94-modified) +# 3d Lennard-Jones melt with equal- and atom-style variables which +# use a Python function wrapper in their formulas + +variable x index 3 +variable y index 3 +variable z index 3 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 3 0 $y 0 $z +region box block 0 3 0 3 0 $z +region box block 0 3 0 3 0 3 +create_box 1 box +Created orthogonal box = (0 0 0) to (5.0387886 5.0387886 5.0387886) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 108 atoms + using lattice units in orthogonal box = (0 0 0) to (5.0387886 5.0387886 5.0387886) + create_atoms CPU = 0.000 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +# define Python truncate() function + +variable foo python truncate +python truncate return v_foo input 1 iv_arg format fi here """ +def truncate(x): + return int(x) +""" + +# use in equal-style variable + +variable scalar equal py_foo(4.5) +print "TRUNCATE ${scalar}" +TRUNCATE 4 + +# use in atom-style variable +# examine dump file to see truncated xyz coords of each atom + +variable xtrunc atom py_foo(x) +variable ytrunc atom py_foo(y) +variable ztrunc atom py_foo(z) + +dump 1 all custom 100 tmp.dump id x y z v_xtrunc v_ytrunc v_ztrunc + +# use in vector-style variable + +compute ke all temp +variable ke vector c_ke +variable ketrunc vector py_foo(v_ke) +thermo_style custom step temp epair v_ketrunc[*6] + +run 100 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 20 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.598 | 2.598 | 2.598 Mbytes + Step Temp E_pair v_ketrunc[1] v_ketrunc[2] v_ketrunc[3] v_ketrunc[4] v_ketrunc[5] v_ketrunc[6] + 0 1.44 -6.7733681 155 152 154 -10 -4 -6 + 100 0.82217015 -5.8614684 113 65 84 7 -1 -12 +Loop time of 0.00278186 on 1 procs for 100 steps with 108 atoms + +Performance: 15529161.573 tau/day, 35947.133 timesteps/s, 3.882 Matom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0018161 | 0.0018161 | 0.0018161 | 0.0 | 65.29 +Neigh | 0.00057543 | 0.00057543 | 0.00057543 | 0.0 | 20.68 +Comm | 0.00019634 | 0.00019634 | 0.00019634 | 0.0 | 7.06 +Output | 0.00012056 | 0.00012056 | 0.00012056 | 0.0 | 4.33 +Modify | 4.8221e-05 | 4.8221e-05 | 4.8221e-05 | 0.0 | 1.73 +Other | | 2.516e-05 | | | 0.90 + +Nlocal: 108 ave 108 max 108 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 980 ave 980 max 980 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4071 ave 4071 max 4071 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4071 +Ave neighs/atom = 37.694444 +Neighbor list builds = 5 +Dangerous builds not checked + +print "KE TENSOR ${ketrunc}" +KE TENSOR [113,65,84,7,-1,-12] + + +Total wall time: 0:00:00 diff --git a/examples/python/log.1May25.python.wrap.g++.4 b/examples/python/log.1May25.python.wrap.g++.4 new file mode 100644 index 00000000000..5f28f5bc34c --- /dev/null +++ b/examples/python/log.1May25.python.wrap.g++.4 @@ -0,0 +1,116 @@ +LAMMPS (2 Apr 2025 - Development - patch_2Apr2025-270-g2351418c94-modified) +# 3d Lennard-Jones melt with equal- and atom-style variables which +# use a Python function wrapper in their formulas + +variable x index 3 +variable y index 3 +variable z index 3 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 3 0 $y 0 $z +region box block 0 3 0 3 0 $z +region box block 0 3 0 3 0 3 +create_box 1 box +Created orthogonal box = (0 0 0) to (5.0387886 5.0387886 5.0387886) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 108 atoms + using lattice units in orthogonal box = (0 0 0) to (5.0387886 5.0387886 5.0387886) + create_atoms CPU = 0.000 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +# define Python truncate() function + +variable foo python truncate +python truncate return v_foo input 1 iv_arg format fi here """ +def truncate(x): + return int(x) +""" + +# use in equal-style variable + +variable scalar equal py_foo(4.5) +print "TRUNCATE ${scalar}" +TRUNCATE 4 + +# use in atom-style variable +# examine dump file to see truncated xyz coords of each atom + +variable xtrunc atom py_foo(x) +variable ytrunc atom py_foo(y) +variable ztrunc atom py_foo(z) + +dump 1 all custom 100 tmp.dump id x y z v_xtrunc v_ytrunc v_ztrunc + +# use in vector-style variable + +compute ke all temp +variable ke vector c_ke +variable ketrunc vector py_foo(v_ke) +thermo_style custom step temp epair v_ketrunc[*6] + +run 100 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 20 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.59 | 2.59 | 2.59 Mbytes + Step Temp E_pair v_ketrunc[1] v_ketrunc[2] v_ketrunc[3] v_ketrunc[4] v_ketrunc[5] v_ketrunc[6] + 0 1.44 -6.7733681 155 152 154 -10 -4 -6 + 100 0.82217015 -5.8614684 113 65 84 7 -1 -12 +Loop time of 0.00268845 on 4 procs for 100 steps with 108 atoms + +Performance: 16068745.964 tau/day, 37196.171 timesteps/s, 4.017 Matom-step/s +66.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00043389 | 0.00051695 | 0.00061255 | 0.0 | 19.23 +Neigh | 0.00017121 | 0.00018976 | 0.00019891 | 0.0 | 7.06 +Comm | 0.0017423 | 0.0018487 | 0.0019509 | 0.2 | 68.76 +Output | 6.7449e-05 | 6.9998e-05 | 7.5195e-05 | 0.0 | 2.60 +Modify | 2.1329e-05 | 2.2855e-05 | 2.4821e-05 | 0.0 | 0.85 +Other | | 4.018e-05 | | | 1.49 + +Nlocal: 27 ave 30 max 25 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 614 ave 616 max 612 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 1017.75 ave 1149 max 894 min +Histogram: 1 1 0 0 0 0 0 1 0 1 + +Total # of neighbors = 4071 +Ave neighs/atom = 37.694444 +Neighbor list builds = 5 +Dangerous builds not checked + +print "KE TENSOR ${ketrunc}" +KE TENSOR [113,65,84,7,-1,-12] + + +Total wall time: 0:00:00 diff --git a/examples/python/log.7Aug24.force_interface.g++.1 b/examples/python/log.7Aug24.force_interface.g++.1 new file mode 100644 index 00000000000..caed823df2b --- /dev/null +++ b/examples/python/log.7Aug24.force_interface.g++.1 @@ -0,0 +1,143 @@ +LAMMPS (15 Jun 2023 - Development - 5aacc096c9-modified) +# example with unique grid type + +variable nfreq equal 1 # how frequently to run fix (should be every step) +variable ngrid equal 3 # how many grid points +variable nthermo equal 50 +variable nrep index 3 # number of repeated unit cells for Ca +variable a index 4.1 +variable fdelta index 1.0e-5 # displacement size +variable nugget equal 1.0e-12 # regularization for relerr +variable ndump index 50 # dump output interval + +units metal +atom_modify map hash + +variable nx equal ${nrep} +variable nx equal 3 +variable ny equal ${nrep} +variable ny equal 3 +variable nz equal ${nrep} +variable nz equal 3 + +boundary p p p + +#make a fictitious system to test grid force calculations +lattice custom $a a1 1 0 0 a2 0 1 0 a3 0 0 1 basis 0.01 0.01 0.01 +lattice custom 4.1 a1 1 0 0 a2 0 1 0 a3 0 0 1 basis 0.01 0.01 0.01 +Lattice spacing in x,y,z = 4.1 4.1 4.1 + +region box block 0 ${nx} 0 ${ny} 0 ${nz} +region box block 0 3 0 ${ny} 0 ${nz} +region box block 0 3 0 3 0 ${nz} +region box block 0 3 0 3 0 3 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.3 12.3 12.3) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box basis 1 1 +Created 27 atoms + using lattice units in orthogonal box = (0 0 0) to (12.3 12.3 12.3) + create_atoms CPU = 0.000 seconds + +mass 1 35.453 + +group acegroup type 1 +27 atoms in group acegroup +variable rcutfac equal 6.0 # define rcutfac for pairstyle_zero (must be bigger than radial cutoffs in coupling_coefficients.yace + + +variable ace_options string "coupling_coefficients.yace ugridtype 1" + +displace_atoms all random 0.01 0.01 0.01 3542 +Displacing atoms ... + +pair_style zero ${rcutfac} # null pairstyle so that lammps will still evolve system in time +pair_style zero 6 +pair_coeff * * + +timestep 0.5e-3 +neighbor 0.3 bin +neigh_modify every 1 delay 0 check yes + + +#define lammps python command +python pre_force_callback file betas_python.py + +fix 4 all python/acegridforce ${nfreq} pre_force pre_force_callback grid ${ngrid} ${ngrid} ${ngrid} ${ace_options} +fix 4 all python/acegridforce 1 pre_force pre_force_callback grid ${ngrid} ${ngrid} ${ngrid} ${ace_options} +fix 4 all python/acegridforce 1 pre_force pre_force_callback grid 3 ${ngrid} ${ngrid} ${ace_options} +fix 4 all python/acegridforce 1 pre_force pre_force_callback grid 3 3 ${ngrid} ${ace_options} +fix 4 all python/acegridforce 1 pre_force pre_force_callback grid 3 3 3 ${ace_options} +fix 4 all python/acegridforce 1 pre_force pre_force_callback grid 3 3 3 coupling_coefficients.yace ugridtype 1 +fix_modify 4 energy yes + +thermo ${nfreq} +thermo 1 + +# add numdiff (numerical differentiation) forces to validate fix python/gridforceace +fix numforce all numdiff ${nfreq} ${fdelta} +fix numforce all numdiff 1 ${fdelta} +fix numforce all numdiff 1 1.0e-5 +variable ferrx atom f_numforce[1]-fx +variable ferry atom f_numforce[2]-fy +variable ferrz atom f_numforce[3]-fz +variable fnumx atom f_numforce[1] +variable fnumy atom f_numforce[2] +variable fnumz atom f_numforce[3] +variable ferrsq atom v_ferrx^2+v_ferry^2+v_ferrz^2 +compute faverrsq all reduce ave v_ferrsq +variable fsq atom fx^2+fy^2+fz^2 +compute favsq all reduce ave v_fsq +variable frelerr equal sqrt(c_faverrsq/(c_favsq+${nugget})) +variable frelerr equal sqrt(c_faverrsq/(c_favsq+1e-12)) +dump errors all custom ${ndump} force_error.dump v_ferrx v_ferry v_ferrz v_fnumx v_fnumy v_fnumz fx fy fz +dump errors all custom 50 force_error.dump v_ferrx v_ferry v_ferrz v_fnumx v_fnumy v_fnumz fx fy fz + + +thermo_style custom step temp pe etotal press v_frelerr c_faverrsq c_favsq + +run 0 +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.3 + ghost atom cutoff = 6.3 + binsize = 3.15, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +WARNING: Dump errors includes no atom IDs and is not sorted by ID. This may complicate post-processing tasks or visualization (src/dump.cpp:221) +Per MPI rank memory allocation (min/avg/max) = 4.69 | 4.69 | 4.69 Mbytes + Step Temp PotEng TotEng Press v_frelerr c_faverrsq c_favsq + 0 0 2.6520001 2.6520001 0 2.2633547e-08 3.0655485e-18 0.0059841564 +Loop time of 3.986e-06 on 1 procs for 0 steps with 27 atoms + +100.4% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.986e-06 | | |100.00 + +Nlocal: 27 ave 27 max 27 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 189 ave 189 max 189 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 243 ave 243 max 243 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 243 +Ave neighs/atom = 9 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/reaxff/RDX/log.30Nov23.RDX.g++.1 b/examples/reaxff/RDX/log.1Feb25.RDX.g++.1 similarity index 87% rename from examples/reaxff/RDX/log.30Nov23.RDX.g++.1 rename to examples/reaxff/RDX/log.1Feb25.RDX.g++.1 index 7d2214a6c86..5f6e1bdbf4c 100644 --- a/examples/reaxff/RDX/log.30Nov23.RDX.g++.1 +++ b/examples/reaxff/RDX/log.1Feb25.RDX.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (21 Nov 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) using 1 OpenMP thread(s) per MPI task # REAX potential for high energy CHON systems # ..... @@ -13,7 +12,7 @@ Reading data file ... 1 by 1 by 1 MPI processor grid reading atoms ... 105 atoms - read_data CPU = 0.001 seconds + read_data CPU = 0.012 seconds pair_style reaxff lmp_control pair_coeff * * ffield.reax.rdx H C O N @@ -70,7 +69,7 @@ Neighbor list info ... 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost + pair build: half/bin/ghost/newtoff stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) @@ -111,20 +110,20 @@ Per MPI rank memory allocation (min/avg/max) = 16.3 | 16.3 | 16.3 Mbytes 2800 481.73908 -10082.193 0 -9932.852 -27.838881 2900 487.56555 -10082.752 0 -9931.6045 1772.2131 3000 510.30601 -10091.368 0 -9933.1706 1273.0501 -Loop time of 5.35022 on 1 procs for 3000 steps with 105 atoms +Loop time of 3.73297 on 1 procs for 3000 steps with 105 atoms -Performance: 12.112 ns/day, 1.982 hours/ns, 560.725 timesteps/s, 58.876 katom-step/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 17.359 ns/day, 1.383 hours/ns, 803.649 timesteps/s, 84.383 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.7927 | 4.7927 | 4.7927 | 0.0 | 89.58 -Neigh | 0.15169 | 0.15169 | 0.15169 | 0.0 | 2.84 -Comm | 0.011036 | 0.011036 | 0.011036 | 0.0 | 0.21 -Output | 0.00080628 | 0.00080628 | 0.00080628 | 0.0 | 0.02 -Modify | 0.3906 | 0.3906 | 0.3906 | 0.0 | 7.30 -Other | | 0.003436 | | | 0.06 +Pair | 3.323 | 3.323 | 3.323 | 0.0 | 89.02 +Neigh | 0.098934 | 0.098934 | 0.098934 | 0.0 | 2.65 +Comm | 0.0060071 | 0.0060071 | 0.0060071 | 0.0 | 0.16 +Output | 0.00048946 | 0.00048946 | 0.00048946 | 0.0 | 0.01 +Modify | 0.30295 | 0.30295 | 0.30295 | 0.0 | 8.12 +Other | | 0.001559 | | | 0.04 Nlocal: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -137,4 +136,4 @@ Total # of neighbors = 3065 Ave neighs/atom = 29.190476 Neighbor list builds = 300 Dangerous builds not checked -Total wall time: 0:00:05 +Total wall time: 0:00:03 diff --git a/examples/reaxff/RDX/log.1Feb25.RDX.g++.4 b/examples/reaxff/RDX/log.1Feb25.RDX.g++.4 new file mode 100644 index 00000000000..82ed038805c --- /dev/null +++ b/examples/reaxff/RDX/log.1Feb25.RDX.g++.4 @@ -0,0 +1,139 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# REAX potential for high energy CHON systems +# ..... + +units real + +atom_style charge +read_data data.RDX +Reading data file ... + orthogonal box = (0 0 0) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 105 atoms + read_data CPU = 0.001 seconds + +pair_style reaxff lmp_control +pair_coeff * * ffield.reax.rdx H C O N +Reading potential file ffield.reax.rdx with DATE: 2010-02-19 + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 +thermo 100 +#dump 1 all atom 30 dump.reax.rdx + +run 3000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 10.78 | 11.56 | 12.26 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -10197.932 0 -10197.932 38.347492 + 100 47.478568 -10176.425 0 -10161.706 633.00869 + 200 166.95267 -10181.513 0 -10129.757 -27.201454 + 300 142.53607 -10148.039 0 -10103.852 5120.6542 + 400 322.68532 -10178.868 0 -10078.834 2342.957 + 500 193.81485 -10117.984 0 -10057.901 8412.6921 + 600 300.27212 -10134.473 0 -10041.388 -2801.7705 + 700 272.6339 -10110.146 0 -10025.628 10749.262 + 800 339.99701 -10114.123 0 -10008.723 5123.3071 + 900 231.65605 -10068.587 0 -9996.7728 5306.5428 + 1000 329.93457 -10088.778 0 -9986.4964 3190.7822 + 1100 376.61097 -10092.399 0 -9975.6475 2921.8154 + 1200 361.98407 -10076.598 0 -9964.3813 3613.8142 + 1300 358.66787 -10069.369 0 -9958.1801 4341.836 + 1400 470.15712 -10098.554 0 -9952.8032 -146.37541 + 1500 509.64688 -10106.577 0 -9948.5846 2355.8342 + 1600 417.94216 -10075.288 0 -9945.7246 1758.8486 + 1700 453.28944 -10084.351 0 -9943.8294 -570.98573 + 1800 472.90567 -10087.824 0 -9941.2211 1541.9022 + 1900 507.19643 -10096.443 0 -9939.2104 -441.97035 + 2000 443.66882 -10076.87 0 -9939.3312 -131.88097 + 2100 485.44927 -10088.414 0 -9937.9225 -632.00796 + 2200 507.55973 -10095.16 0 -9937.8139 1222.9997 + 2300 496.62243 -10089.722 0 -9935.7672 42.209939 + 2400 455.56537 -10077.338 0 -9936.1111 1335.7712 + 2500 512.89536 -10094.239 0 -9935.2396 -593.65834 + 2600 440.18205 -10070.5 0 -9934.0422 613.18152 + 2700 501.65067 -10088.403 0 -9932.8889 430.74811 + 2800 485.3846 -10083.269 0 -9932.7982 715.15642 + 2900 489.47747 -10083.355 0 -9931.6151 1845.1781 + 3000 501.34719 -10088.58 0 -9933.1605 2209.09 +Loop time of 1.90582 on 4 procs for 3000 steps with 105 atoms + +Performance: 34.001 ns/day, 0.706 hours/ns, 1574.129 timesteps/s, 165.284 katom-step/s +98.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.3982 | 1.4628 | 1.4959 | 3.2 | 76.75 +Neigh | 0.048259 | 0.056611 | 0.066179 | 2.7 | 2.97 +Comm | 0.059452 | 0.092743 | 0.15695 | 12.5 | 4.87 +Output | 0.00028355 | 0.00033432 | 0.00048015 | 0.0 | 0.02 +Modify | 0.28239 | 0.29189 | 0.30051 | 1.2 | 15.32 +Other | | 0.001446 | | | 0.08 + +Nlocal: 26.25 ave 46 max 8 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Nghost: 399.5 ave 512 max 288 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 1011.75 ave 1820 max 420 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 4047 +Ave neighs/atom = 38.542857 +Neighbor list builds = 300 +Dangerous builds not checked +Total wall time: 0:00:01 diff --git a/examples/reaxff/RDX/log.30Nov23.RDX.g++.4 b/examples/reaxff/RDX/log.30Nov23.RDX.g++.4 deleted file mode 100644 index 37481acd1b4..00000000000 --- a/examples/reaxff/RDX/log.30Nov23.RDX.g++.4 +++ /dev/null @@ -1,140 +0,0 @@ -LAMMPS (21 Nov 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# REAX potential for high energy CHON systems -# ..... - -units real - -atom_style charge -read_data data.RDX -Reading data file ... - orthogonal box = (0 0 0) to (25 25 25) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 105 atoms - read_data CPU = 0.001 seconds - -pair_style reaxff lmp_control -pair_coeff * * ffield.reax.rdx H C O N -Reading potential file ffield.reax.rdx with DATE: 2010-02-19 - -neighbor 2 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq -fix 3 all temp/berendsen 500.0 500.0 100.0 - -timestep 0.25 -thermo 100 -#dump 1 all atom 30 dump.reax.rdx - -run 3000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: doi:10.1016/j.parco.2011.08.005 - -@Article{Aktulga12, - author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, - title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - number = {4--5}, - pages = {245--259} -} - -- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 - -@Article{Aktulga12, - author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, - title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update: every = 10 steps, delay = 0 steps, check = no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/reax, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 10.78 | 11.56 | 12.26 Mbytes - Step Temp E_pair E_mol TotEng Press - 0 0 -10197.932 0 -10197.932 38.347492 - 100 47.47852 -10176.425 0 -10161.706 632.97359 - 200 166.95287 -10181.513 0 -10129.757 -27.146803 - 300 142.53582 -10148.039 0 -10103.852 5120.6397 - 400 322.68523 -10178.868 0 -10078.834 2342.7187 - 500 193.81484 -10117.984 0 -10057.901 8412.4559 - 600 300.27165 -10134.473 0 -10041.388 -2801.9143 - 700 272.63408 -10110.146 0 -10025.629 10749.2 - 800 339.99669 -10114.123 0 -10008.723 5123.2489 - 900 231.65632 -10068.587 0 -9996.7729 5306.0392 - 1000 329.93324 -10088.777 0 -9986.4967 3190.4707 - 1100 376.60924 -10092.398 0 -9975.6478 2920.8475 - 1200 361.98231 -10076.598 0 -9964.3816 3612.0573 - 1300 358.6599 -10069.366 0 -9958.1803 4341.9871 - 1400 470.14856 -10098.552 0 -9952.8036 -146.9069 - 1500 509.6454 -10106.577 0 -9948.5847 2355.4022 - 1600 417.9276 -10075.284 0 -9945.7249 1749.565 - 1700 453.25817 -10084.343 0 -9943.8306 -570.48011 - 1800 472.9517 -10087.84 0 -9941.2226 1532.6424 - 1900 507.14171 -10096.428 0 -9939.212 -404.84948 - 2000 443.62843 -10076.86 0 -9939.3329 -132.17302 - 2100 485.441 -10088.414 0 -9937.925 -609.75758 - 2200 507.23914 -10095.067 0 -9937.8209 1288.5372 - 2300 499.64956 -10090.665 0 -9935.7719 149.06622 - 2400 457.97848 -10078.107 0 -9936.1317 2065.2075 - 2500 510.58254 -10093.537 0 -9935.2543 -559.75965 - 2600 440.97503 -10070.865 0 -9934.1605 1164.1078 - 2700 500.4945 -10088.165 0 -9933.0096 1051.9016 - 2800 485.77814 -10083.543 0 -9932.9498 294.64404 - 2900 487.73983 -10082.939 0 -9931.7373 2208.263 - 3000 504.69717 -10089.803 0 -9933.3447 1723.6386 -Loop time of 2.81192 on 4 procs for 3000 steps with 105 atoms - -Performance: 23.045 ns/day, 1.041 hours/ns, 1066.887 timesteps/s, 112.023 katom-step/s -99.3% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.0513 | 2.1567 | 2.2232 | 4.3 | 76.70 -Neigh | 0.072125 | 0.087048 | 0.10214 | 3.7 | 3.10 -Comm | 0.086792 | 0.15326 | 0.25749 | 16.2 | 5.45 -Output | 0.00058533 | 0.00064027 | 0.00080207 | 0.0 | 0.02 -Modify | 0.39587 | 0.41124 | 0.42647 | 1.7 | 14.62 -Other | | 0.003062 | | | 0.11 - -Nlocal: 26.25 ave 46 max 8 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -Nghost: 399.5 ave 512 max 288 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 1011.25 ave 1819 max 420 min -Histogram: 1 0 1 1 0 0 0 0 0 1 - -Total # of neighbors = 4045 -Ave neighs/atom = 38.52381 -Neighbor list builds = 300 -Dangerous builds not checked -Total wall time: 0:00:02 diff --git a/examples/reaxff/log.1Feb25.reaxff.rdx-shielded.g++.1 b/examples/reaxff/log.1Feb25.reaxff.rdx-shielded.g++.1 new file mode 100644 index 00000000000..d626785d636 --- /dev/null +++ b/examples/reaxff/log.1Feb25.reaxff.rdx-shielded.g++.1 @@ -0,0 +1,144 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx +Reading data file ... + orthogonal box = (35 35 35) to (48 48 48) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 21 atoms + read_data CPU = 0.000 seconds + +pair_style reaxff control.reax_c.rdx +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff +variable nqeq equal f_2 + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxff.rdx + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 13.86 | 13.86 | 13.86 Mbytes + Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79932 0 168.88397 12 + 10 1288.6114 -1989.6644 -1912.8422 -19456.349 -2734.6769 -15.607218 0.20177961 0 54.629555 3.1252297 -77.7067 0 14.933901 -5.810854 843.92074 -180.43322 0 107.75935 8 + 20 538.95852 -1942.7037 -1910.5731 -10725.667 -2803.7395 7.9078343 0.077926704 0 81.610044 0.22951937 -57.557105 0 30.331203 -10.178049 878.99016 -159.69263 0 89.316862 7 + 30 463.09515 -1933.5765 -1905.9685 -33255.499 -2749.8591 -8.0154635 0.02762867 0 81.627413 0.1197239 -50.262272 0 20.82032 -9.632703 851.88721 -149.49497 0 79.205707 8 + 40 885.49689 -1958.9125 -1906.1226 -4814.6325 -2795.644 9.1505916 0.13747481 0 70.948074 0.24360544 -57.862695 0 19.076518 -11.14121 873.73893 -159.9939 0 92.434061 11 + 50 861.16008 -1954.4602 -1903.1211 -1896.648 -2784.8451 3.8269988 0.1579331 0 79.851597 3.349208 -78.066133 0 32.628942 -7.9565363 872.8186 -190.98572 0 114.76001 10 + 60 1167.7831 -1971.8435 -1902.2247 -3482.927 -2705.8639 -17.121541 0.22749081 0 44.507721 7.8559737 -74.789039 0 16.2565 -4.6046718 835.8307 -188.33687 0 114.19412 10 + 70 1439.9897 -1989.3024 -1903.4557 23845.83 -2890.7894 31.958658 0.26671716 0 85.758318 3.1804201 -71.002959 0 24.35723 -10.31128 905.86819 -175.38505 0 106.79678 10 + 80 502.39931 -1930.7551 -1900.804 -20356.375 -2703.8109 -18.66274 0.1128617 0 99.80351 2.0329611 -76.171312 0 19.236815 -6.2786426 826.47424 -166.03148 0 92.539616 9 + 90 749.08601 -1946.984 -1902.3264 17798.716 -2863.7585 42.068606 0.24338046 0 96.181674 0.96183581 -69.955564 0 24.615514 -11.582742 903.68878 -190.13822 0 120.69121 11 + 100 1109.6946 -1968.588 -1902.4322 -4490.4001 -2755.899 -7.1224954 0.21757676 0 61.805955 7.0825894 -75.645488 0 20.115437 -6.2372635 863.56481 -198.56946 0 122.09935 10 +Loop time of 0.0692709 on 1 procs for 100 steps with 21 atoms + +Performance: 124.728 ns/day, 0.192 hours/ns, 1443.607 timesteps/s, 30.316 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.060491 | 0.060491 | 0.060491 | 0.0 | 87.33 +Neigh | 0.0031331 | 0.0031331 | 0.0031331 | 0.0 | 4.52 +Comm | 0.00016256 | 0.00016256 | 0.00016256 | 0.0 | 0.23 +Output | 0.00014098 | 0.00014098 | 0.00014098 | 0.0 | 0.20 +Modify | 0.0052841 | 0.0052841 | 0.0052841 | 0.0 | 7.63 +Other | | 5.873e-05 | | | 0.08 + +Nlocal: 21 ave 21 max 21 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 546 ave 546 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1096 ave 1096 max 1096 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1306 ave 1306 max 1306 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1306 +Ave neighs/atom = 62.190476 +Neighbor list builds = 10 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reaxff/log.1Feb25.reaxff.rdx-shielded.g++.4 b/examples/reaxff/log.1Feb25.reaxff.rdx-shielded.g++.4 new file mode 100644 index 00000000000..4bb95ded876 --- /dev/null +++ b/examples/reaxff/log.1Feb25.reaxff.rdx-shielded.g++.4 @@ -0,0 +1,144 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx +Reading data file ... + orthogonal box = (35 35 35) to (48 48 48) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 21 atoms + read_data CPU = 0.001 seconds + +pair_style reaxff control.reax_c.rdx +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff +variable nqeq equal f_2 + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxff.rdx + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.856 | 11.02 | 12.23 Mbytes + Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -1884.3081 -1884.3081 27186.179 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79963 0 168.88428 12 + 10 1288.6115 -1989.6644 -1912.8422 -19456.352 -2734.6769 -15.607219 0.20177961 0 54.629556 3.1252291 -77.7067 0 14.933901 -5.8108542 843.92074 -180.43321 0 107.75934 8 + 20 538.95831 -1942.7037 -1910.5731 -10725.628 -2803.7395 7.9078316 0.077926725 0 81.610046 0.22951948 -57.55711 0 30.331206 -10.178049 878.99011 -159.68964 0 89.313879 6 + 30 463.09528 -1933.5765 -1905.9685 -33255.523 -2749.859 -8.015479 0.027628772 0 81.627413 0.11972402 -50.262283 0 20.82031 -9.6327014 851.88714 -149.49498 0 79.205717 8 + 40 885.49492 -1958.9125 -1906.1227 -4814.6646 -2795.6439 9.1506063 0.13747482 0 70.948055 0.2436053 -57.862686 0 19.076515 -11.141211 873.73888 -159.99391 0 92.434067 11 + 50 861.15982 -1954.4602 -1903.1212 -1896.7209 -2784.845 3.8269674 0.15793308 0 79.851587 3.3492059 -78.06613 0 32.628933 -7.9565341 872.81849 -190.9857 0 114.75999 10 + 60 1167.7827 -1971.8436 -1902.2248 -3482.8501 -2705.8641 -17.121497 0.22749093 0 44.507698 7.8559911 -74.78902 0 16.256511 -4.6046743 835.83081 -188.33692 0 114.19416 10 + 70 1439.9904 -1989.3026 -1903.4558 23846.02 -2890.7894 31.95863 0.26671716 0 85.758232 3.1804311 -71.002978 0 24.357223 -10.311272 905.86809 -175.38506 0 106.79678 10 + 80 502.39774 -1930.7552 -1900.8041 -20356.27 -2703.8119 -18.66246 0.11286127 0 99.803504 2.0329528 -76.171312 0 19.236983 -6.278675 826.47474 -166.03143 0 92.539573 9 + 90 749.07673 -1946.984 -1902.3269 17798.497 -2863.7581 42.06868 0.24338043 0 96.181508 0.9618341 -69.955454 0 24.615416 -11.582759 903.68853 -190.13817 0 120.69116 11 + 100 1109.6909 -1968.5881 -1902.4325 -4490.3603 -2755.8994 -7.1223998 0.21757662 0 61.805909 7.0826145 -75.645472 0 20.115466 -6.2372802 863.565 -198.56948 0 122.09938 10 +Loop time of 0.0643048 on 4 procs for 100 steps with 21 atoms + +Performance: 134.360 ns/day, 0.179 hours/ns, 1555.095 timesteps/s, 32.657 katom-step/s +96.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.023311 | 0.03235 | 0.044316 | 4.2 | 50.31 +Neigh | 0.0013612 | 0.0019412 | 0.002633 | 1.0 | 3.02 +Comm | 0.0010934 | 0.013057 | 0.022095 | 6.7 | 20.31 +Output | 0.00014529 | 0.00015387 | 0.00016787 | 0.0 | 0.24 +Modify | 0.016042 | 0.016754 | 0.017353 | 0.4 | 26.05 +Other | | 4.816e-05 | | | 0.07 + +Nlocal: 5.25 ave 15 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 355.5 ave 432 max 282 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 298.75 ave 822 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +FullNghs: 326.5 ave 927 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 + +Total # of neighbors = 1306 +Ave neighs/atom = 62.190476 +Neighbor list builds = 10 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reaxff/log.1Feb25.reaxff.rdx.g++.1 b/examples/reaxff/log.1Feb25.reaxff.rdx.g++.1 new file mode 100644 index 00000000000..dcafda62b70 --- /dev/null +++ b/examples/reaxff/log.1Feb25.reaxff.rdx.g++.1 @@ -0,0 +1,154 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx +Reading data file ... + orthogonal box = (35 35 35) to (48 48 48) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 21 atoms + read_data CPU = 0.000 seconds + +pair_style reaxff control.reax_c.rdx +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff + +variable nqeq equal f_2 + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxff.rdx + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes + Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -1884.3081 -1884.3081 27186.18 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79947 0 168.88412 12 + 10 1288.6115 -1989.6644 -1912.8422 -19456.35 -2734.6769 -15.607219 0.20177961 0 54.629555 3.1252295 -77.7067 0 14.933901 -5.8108541 843.92074 -180.43321 0 107.75934 8 + 20 538.95838 -1942.7037 -1910.5731 -10725.629 -2803.7395 7.9078326 0.07792674 0 81.610044 0.22951951 -57.557111 0 30.331206 -10.178049 878.99011 -159.6897 0 89.31394 6.5 + 30 463.09527 -1933.5765 -1905.9685 -33255.523 -2749.859 -8.0154824 0.027628758 0 81.627415 0.11972401 -50.262282 0 20.82031 -9.6327011 851.88713 -149.49499 0 79.205722 8 + 40 885.49524 -1958.9125 -1906.1227 -4814.6579 -2795.6439 9.1505958 0.13747478 0 70.948066 0.24360531 -57.862686 0 19.076518 -11.141211 873.73887 -159.9939 0 92.434064 11 + 50 861.1608 -1954.4602 -1903.121 -1896.6931 -2784.8449 3.8269759 0.15793298 0 79.851634 3.349206 -78.06613 0 32.628956 -7.9565349 872.81845 -190.98568 0 114.75998 10 + 60 1167.7834 -1971.8435 -1902.2247 -3482.8529 -2705.8639 -17.121541 0.2274908 0 44.507704 7.8559998 -74.789016 0 16.256511 -4.60467 835.83072 -188.33689 0 114.19413 10 + 70 1439.9911 -1989.3024 -1903.4556 23845.704 -2890.7894 31.958692 0.2667172 0 85.758357 3.1804062 -71.002958 0 24.3572 -10.311286 905.86808 -175.385 0 106.79674 10 + 80 502.3988 -1930.755 -1900.8039 -20356.389 -2703.8108 -18.662751 0.11286169 0 99.803574 2.032954 -76.171326 0 19.236814 -6.2786428 826.47419 -166.03149 0 92.539626 9 + 90 749.08532 -1946.9839 -1902.3263 17798.667 -2863.7584 42.06871 0.24338047 0 96.181692 0.96182992 -69.955524 0 24.615455 -11.582756 903.68873 -190.13825 0 120.69125 11 + 100 1109.6964 -1968.5879 -1902.432 -4490.4599 -2755.8982 -7.1227208 0.21757669 0 61.806042 7.082597 -75.645484 0 20.115271 -6.2372452 863.56435 -198.56945 0 122.09933 10.5 +Loop time of 0.0666662 on 1 procs for 100 steps with 21 atoms + +Performance: 129.601 ns/day, 0.185 hours/ns, 1500.011 timesteps/s, 31.500 katom-step/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.060081 | 0.060081 | 0.060081 | 0.0 | 90.12 +Neigh | 0.0029204 | 0.0029204 | 0.0029204 | 0.0 | 4.38 +Comm | 0.000161 | 0.000161 | 0.000161 | 0.0 | 0.24 +Output | 0.00014497 | 0.00014497 | 0.00014497 | 0.0 | 0.22 +Modify | 0.0033107 | 0.0033107 | 0.0033107 | 0.0 | 4.97 +Other | | 4.861e-05 | | | 0.07 + +Nlocal: 21 ave 21 max 21 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 546 ave 546 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1096 ave 1096 max 1096 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1096 +Ave neighs/atom = 52.190476 +Neighbor list builds = 10 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reaxff/log.1Feb25.reaxff.rdx.g++.4 b/examples/reaxff/log.1Feb25.reaxff.rdx.g++.4 new file mode 100644 index 00000000000..7fb57bc4b03 --- /dev/null +++ b/examples/reaxff/log.1Feb25.reaxff.rdx.g++.4 @@ -0,0 +1,154 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx +Reading data file ... + orthogonal box = (35 35 35) to (48 48 48) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 21 atoms + read_data CPU = 0.001 seconds + +pair_style reaxff control.reax_c.rdx +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff + +variable nqeq equal f_2 + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxff.rdx + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 10 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.353 | 10.52 | 11.73 Mbytes + Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -1884.3081 -1884.3081 27186.182 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79916 0 168.88381 12.5 + 10 1288.6116 -1989.6644 -1912.8422 -19456.352 -2734.6769 -15.60722 0.20177961 0 54.629556 3.1252291 -77.7067 0 14.933901 -5.8108541 843.92073 -180.43321 0 107.75935 8 + 20 538.95827 -1942.7037 -1910.5731 -10725.675 -2803.7395 7.9078297 0.077926636 0 81.610054 0.22951925 -57.557099 0 30.331205 -10.178049 878.99014 -159.69256 0 89.316794 7 + 30 463.09513 -1933.5765 -1905.9686 -33255.526 -2749.8591 -8.0154533 0.027628873 0 81.62739 0.11972403 -50.262284 0 20.820312 -9.6327039 851.88722 -149.49494 0 79.205672 8 + 40 885.49116 -1958.9126 -1906.123 -4814.6959 -2795.6441 9.1506835 0.13747507 0 70.947963 0.24360514 -57.862673 0 19.076493 -11.141218 873.73898 -159.99394 0 92.434099 11 + 50 861.1691 -1954.4598 -1903.1202 -1896.8779 -2784.8448 3.8270203 0.1579326 0 79.851903 3.3492208 -78.066129 0 32.629013 -7.9565355 872.81826 -190.98566 0 114.75994 10 + 60 1167.7861 -1971.8427 -1902.2238 -3482.6559 -2705.8627 -17.121772 0.22749069 0 44.507644 7.8561147 -74.788923 0 16.256476 -4.6046327 835.83036 -188.33691 0 114.19412 10 + 70 1440.0001 -1989.3024 -1903.4551 23845.322 -2890.7895 31.958913 0.26671723 0 85.758826 3.1803176 -71.002871 0 24.357078 -10.311326 905.8676 -175.38455 0 106.79634 10 + 80 502.39424 -1930.7541 -1900.8033 -20356.365 -2703.8112 -18.662536 0.11285996 0 99.804396 2.032884 -76.171335 0 19.237003 -6.2786875 826.47433 -166.03121 0 92.539366 9 + 90 749.08858 -1946.9836 -1902.3258 17798.514 -2863.7575 42.068829 0.24338073 0 96.181699 0.9618465 -69.955421 0 24.615236 -11.582776 903.6881 -190.13852 0 120.69151 11 + 100 1109.7005 -1968.5871 -1902.431 -4490.1423 -2755.8949 -7.1235131 0.21757701 0 61.80622 7.0827961 -75.645322 0 20.114715 -6.2371564 863.56266 -198.56982 0 122.09964 10.5 +Loop time of 0.0666879 on 4 procs for 100 steps with 21 atoms + +Performance: 129.559 ns/day, 0.185 hours/ns, 1499.522 timesteps/s, 31.490 katom-step/s +98.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.023807 | 0.033573 | 0.04688 | 4.6 | 50.34 +Neigh | 0.0013829 | 0.001879 | 0.0024761 | 0.9 | 2.82 +Comm | 0.0015767 | 0.014898 | 0.024673 | 6.9 | 22.34 +Output | 0.00015887 | 0.00016828 | 0.00018839 | 0.0 | 0.25 +Modify | 0.015511 | 0.01612 | 0.016628 | 0.3 | 24.17 +Other | | 4.966e-05 | | | 0.07 + +Nlocal: 5.25 ave 15 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 355.5 ave 432 max 282 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 298.75 ave 822 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 + +Total # of neighbors = 1195 +Ave neighs/atom = 56.904762 +Neighbor list builds = 10 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reaxff/log.1Feb25.reaxff.tatb-shielded.g++.1 b/examples/reaxff/log.1Feb25.reaxff.tatb-shielded.g++.1 new file mode 100644 index 00000000000..7c6b75b7df9 --- /dev/null +++ b/examples/reaxff/log.1Feb25.reaxff.tatb-shielded.g++.1 @@ -0,0 +1,143 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for TATB system + +units real + +atom_style charge +read_data data.tatb +Reading data file ... + triclinic box = (0 0 0) to (13.624 17.114915 15.182639) with tilt (-5.7531563 -6.325466 7.4257288) +WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 384 atoms + read_data CPU = 0.001 seconds + +pair_style reaxff control.reax_c.tatb +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff +fix 4 all reaxff/bonds 5 bonds.reaxff +variable nqeq equal f_2 + +thermo 5 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reaxff.tatb id type q x y z + +#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 3 all reaxff/species 1 5 5 species.tatb + +run 25 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 5 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 5 4 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 141.8 | 141.8 | 141.8 Mbytes + Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -44760.998 -44760.998 7827.7813 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6412 0 6391.0292 31 + 5 0.61603967 -44761.698 -44760.994 8934.6348 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.191 0 6388.6671 9 + 10 2.3525554 -44763.227 -44760.541 12288.592 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9738 0 6381.7115 10 + 15 4.9013248 -44766.36 -44760.764 17716.966 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2495 0 6370.4158 11 + 20 7.8294647 -44769.686 -44760.747 25205.601 -61089.006 490.21315 4.7193021 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.498 0 6355.2493 10 + 25 10.697903 -44772.904 -44760.691 34232.795 -61069.308 490.25888 4.7163736 0 1570.7397 20.181347 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3636 0 6336.8444 8 +Loop time of 1.38877 on 1 procs for 25 steps with 384 atoms + +Performance: 0.097 ns/day, 246.892 hours/ns, 18.002 timesteps/s, 6.913 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.84541 | 0.84541 | 0.84541 | 0.0 | 60.87 +Neigh | 0.18596 | 0.18596 | 0.18596 | 0.0 | 13.39 +Comm | 0.00085484 | 0.00085484 | 0.00085484 | 0.0 | 0.06 +Output | 0.00015065 | 0.00015065 | 0.00015065 | 0.0 | 0.01 +Modify | 0.35629 | 0.35629 | 0.35629 | 0.0 | 25.66 +Other | | 0.0001081 | | | 0.01 + +Nlocal: 384 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7559 ave 7559 max 7559 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 286828 ave 286828 max 286828 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 336304 ave 336304 max 336304 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 336304 +Ave neighs/atom = 875.79167 +Neighbor list builds = 5 +Dangerous builds not checked +Total wall time: 0:00:01 diff --git a/examples/reaxff/log.1Feb25.reaxff.tatb-shielded.g++.4 b/examples/reaxff/log.1Feb25.reaxff.tatb-shielded.g++.4 new file mode 100644 index 00000000000..6ff000dcb2b --- /dev/null +++ b/examples/reaxff/log.1Feb25.reaxff.tatb-shielded.g++.4 @@ -0,0 +1,143 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for TATB system + +units real + +atom_style charge +read_data data.tatb +Reading data file ... + triclinic box = (0 0 0) to (13.624 17.114915 15.182639) with tilt (-5.7531563 -6.325466 7.4257288) +WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 384 atoms + read_data CPU = 0.001 seconds + +pair_style reaxff control.reax_c.tatb +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff +fix 4 all reaxff/bonds 5 bonds.reaxff +variable nqeq equal f_2 + +thermo 5 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reaxff.tatb id type q x y z + +#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 3 all reaxff/species 1 5 5 species.tatb + +run 25 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 5 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 5 4 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/shielded, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 95.02 | 95.02 | 95.02 Mbytes + Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -44760.998 -44760.998 7827.7867 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6397 0 6391.0277 31 + 5 0.61603966 -44761.698 -44760.994 8934.6345 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1911 0 6388.6671 9 + 10 2.3525551 -44763.227 -44760.541 12288.585 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9762 0 6381.7139 10 + 15 4.9013353 -44766.36 -44760.764 17716.927 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2618 0 6370.428 9 + 20 7.8294728 -44769.686 -44760.747 25205.533 -61089.006 490.21314 4.719302 0 1571.7022 20.420943 -260.85564 -1573.7378 253.3539 -654.31623 18816.07 -8703.5246 0 6355.2758 9 + 25 10.697909 -44772.904 -44760.691 34232.903 -61069.308 490.25887 4.7163736 0 1570.7397 20.181346 -251.91376 -1582.3261 253.82253 -653.53184 18791.975 -8684.3314 0 6336.8122 9 +Loop time of 0.788795 on 4 procs for 25 steps with 384 atoms + +Performance: 0.171 ns/day, 140.230 hours/ns, 31.694 timesteps/s, 12.170 katom-step/s +99.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.56139 | 0.56526 | 0.56947 | 0.5 | 71.66 +Neigh | 0.10336 | 0.10367 | 0.10413 | 0.1 | 13.14 +Comm | 0.0032435 | 0.0074406 | 0.011341 | 4.5 | 0.94 +Output | 0.00018108 | 0.0012272 | 0.0015806 | 1.7 | 0.16 +Modify | 0.11024 | 0.11106 | 0.11251 | 0.3 | 14.08 +Other | | 0.0001416 | | | 0.02 + +Nlocal: 96 ave 96 max 96 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5118 ave 5118 max 5118 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 79754 ave 79754 max 79754 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 84076 ave 84076 max 84076 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 336304 +Ave neighs/atom = 875.79167 +Neighbor list builds = 5 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reaxff/log.1Feb25.reaxff.tatb.g++.1 b/examples/reaxff/log.1Feb25.reaxff.tatb.g++.1 new file mode 100644 index 00000000000..9e94a24e486 --- /dev/null +++ b/examples/reaxff/log.1Feb25.reaxff.tatb.g++.1 @@ -0,0 +1,159 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for TATB system + +units real + +atom_style charge +read_data data.tatb +Reading data file ... + triclinic box = (0 0 0) to (13.624 17.114915 15.182639) with tilt (-5.7531563 -6.325466 7.4257288) +WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 384 atoms + read_data CPU = 0.001 seconds + +pair_style reaxff control.reax_c.tatb +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff +fix 4 all reaxff/bonds 5 bonds.reaxff +compute bonds all reaxff/atom bonds yes +variable nqeq equal f_2 + +# dumps out the local bond information +dump 1 all local 5 bonds_local.reaxff c_bonds[1] c_bonds[2] c_bonds[3] + +# dumps out the peratom bond information +dump 2 all custom 5 bonds_atom.reaxff id type q c_bonds[*] + +thermo 5 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reaxff.tatb id type q x y z + +#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 3 all reaxff/species 1 5 5 species.tatb + +run 25 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 5 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 5 4 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 148.7 | 148.7 | 148.7 Mbytes + Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -44760.998 -44760.998 7827.7886 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6392 0 6391.0272 31.5 + 5 0.61603945 -44761.698 -44760.994 8934.6263 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1931 0 6388.6691 10.5 + 10 2.3525551 -44763.227 -44760.541 12288.607 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50358 -1560.7569 252.85309 -655.44063 18850.391 -8730.9689 0 6381.7066 8.5 + 15 4.9013324 -44766.36 -44760.764 17716.909 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56848 -1566.3829 252.95174 -654.96611 18835.777 -8719.2637 0 6370.4299 9 + 20 7.8294652 -44769.686 -44760.747 25205.631 -61089.006 490.21313 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.4897 0 6355.241 10 + 25 10.697902 -44772.904 -44760.691 34232.78 -61069.308 490.25885 4.7163736 0 1570.7397 20.181346 -251.91378 -1582.3261 253.82253 -653.53184 18791.975 -8684.364 0 6336.8448 10 +Loop time of 1.24712 on 1 procs for 25 steps with 384 atoms + +Performance: 0.108 ns/day, 221.710 hours/ns, 20.046 timesteps/s, 7.698 katom-step/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.87392 | 0.87392 | 0.87392 | 0.0 | 70.07 +Neigh | 0.1672 | 0.1672 | 0.1672 | 0.0 | 13.41 +Comm | 0.0010267 | 0.0010267 | 0.0010267 | 0.0 | 0.08 +Output | 0.0031358 | 0.0031358 | 0.0031358 | 0.0 | 0.25 +Modify | 0.20171 | 0.20171 | 0.20171 | 0.0 | 16.17 +Other | | 0.0001369 | | | 0.01 + +Nlocal: 384 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7559 ave 7559 max 7559 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 286828 ave 286828 max 286828 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 286828 +Ave neighs/atom = 746.94792 +Neighbor list builds = 5 +Dangerous builds not checked +Total wall time: 0:00:01 diff --git a/examples/reaxff/log.1Feb25.reaxff.tatb.g++.4 b/examples/reaxff/log.1Feb25.reaxff.tatb.g++.4 new file mode 100644 index 00000000000..154d93fb135 --- /dev/null +++ b/examples/reaxff/log.1Feb25.reaxff.tatb.g++.4 @@ -0,0 +1,159 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# ReaxFF potential for TATB system + +units real + +atom_style charge +read_data data.tatb +Reading data file ... + triclinic box = (0 0 0) to (13.624 17.114915 15.182639) with tilt (-5.7531563 -6.325466 7.4257288) +WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 384 atoms + read_data CPU = 0.001 seconds + +pair_style reaxff control.reax_c.tatb +WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99) +WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114) +WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99) +WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99) +pair_coeff * * ffield.reax C H O N +Reading potential file ffield.reax with DATE: 2010-02-19 + +compute reax all pair reaxff + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff +fix 4 all reaxff/bonds 5 bonds.reaxff +compute bonds all reaxff/atom bonds yes +variable nqeq equal f_2 + +# dumps out the local bond information +dump 1 all local 5 bonds_local.reaxff c_bonds[1] c_bonds[2] c_bonds[3] + +# dumps out the peratom bond information +dump 2 all custom 5 bonds_atom.reaxff id type q c_bonds[*] + +thermo 5 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reaxff.tatb id type q x y z + +#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 3 all reaxff/species 1 5 5 species.tatb + +run 25 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 5 steps, delay = 0 steps, check = no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.5 + ghost atom cutoff = 12.5 + binsize = 6.25, bins = 5 4 3 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 99.8 | 99.8 | 99.8 Mbytes + Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq + 0 0 -44760.998 -44760.998 7827.7866 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6398 0 6391.0277 31 + 5 0.61603968 -44761.698 -44760.994 8934.6335 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1906 0 6388.6666 8.5 + 10 2.352554 -44763.227 -44760.541 12288.582 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9762 0 6381.7139 10 + 15 4.9013231 -44766.36 -44760.764 17716.979 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2473 0 6370.4136 7 + 20 7.8294566 -44769.686 -44760.747 25205.638 -61089.006 490.21314 4.7193021 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.4803 0 6355.2315 8.5 + 25 10.6979 -44772.904 -44760.691 34232.844 -61069.308 490.25888 4.7163736 0 1570.7397 20.181346 -251.91378 -1582.3261 253.82253 -653.53184 18791.975 -8684.3433 0 6336.8241 9.5 +Loop time of 0.771261 on 4 procs for 25 steps with 384 atoms + +Performance: 0.175 ns/day, 137.113 hours/ns, 32.414 timesteps/s, 12.447 katom-step/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.56965 | 0.57597 | 0.58104 | 0.5 | 74.68 +Neigh | 0.097254 | 0.097483 | 0.097832 | 0.1 | 12.64 +Comm | 0.003347 | 0.0083916 | 0.014749 | 4.5 | 1.09 +Output | 0.00131 | 0.0022935 | 0.0026708 | 1.2 | 0.30 +Modify | 0.086284 | 0.086988 | 0.088382 | 0.3 | 11.28 +Other | | 0.0001324 | | | 0.02 + +Nlocal: 96 ave 96 max 96 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5118 ave 5118 max 5118 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 79754 ave 79754 max 79754 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 319016 +Ave neighs/atom = 830.77083 +Neighbor list builds = 5 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.1 b/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.1 deleted file mode 100644 index 7a0fcf53b59..00000000000 --- a/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.1 +++ /dev/null @@ -1,144 +0,0 @@ -LAMMPS (2 Jul 2021) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for RDX system - -units real - -atom_style charge -read_data data.rdx -Reading data file ... - orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 21 atoms - read_data CPU = 0.001 seconds - -pair_style reaxff control.reax_c.rdx -WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) -WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) -WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reaxff - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff -variable nqeq equal f_2 - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - -timestep 1.0 - -#dump 1 all atom 10 dump.reaxff.rdx - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 3 3 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/shielded, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 13.86 | 13.86 | 13.86 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - 0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79932 0 168.88397 12 - 10 1288.6114 -1989.6644 -1912.8422 -19456.349 -2734.6769 -15.607218 0.20177961 0 54.629555 3.1252297 -77.7067 0 14.933901 -5.810854 843.92074 -180.43322 0 107.75935 8 - 20 538.95852 -1942.7037 -1910.5731 -10725.667 -2803.7395 7.9078343 0.077926704 0 81.610044 0.22951937 -57.557105 0 30.331203 -10.178049 878.99016 -159.69263 0 89.316862 7 - 30 463.09515 -1933.5765 -1905.9685 -33255.499 -2749.8591 -8.0154635 0.02762867 0 81.627413 0.1197239 -50.262272 0 20.82032 -9.632703 851.88721 -149.49497 0 79.205707 8 - 40 885.49689 -1958.9125 -1906.1226 -4814.6325 -2795.644 9.1505916 0.13747481 0 70.948074 0.24360544 -57.862695 0 19.076518 -11.14121 873.73893 -159.9939 0 92.434061 11 - 50 861.16008 -1954.4602 -1903.1211 -1896.648 -2784.8451 3.8269988 0.1579331 0 79.851597 3.349208 -78.066133 0 32.628942 -7.9565363 872.8186 -190.98572 0 114.76001 10 - 60 1167.7831 -1971.8435 -1902.2247 -3482.927 -2705.8639 -17.121541 0.22749081 0 44.507721 7.8559737 -74.789039 0 16.2565 -4.6046718 835.8307 -188.33687 0 114.19412 10 - 70 1439.9897 -1989.3024 -1903.4557 23845.83 -2890.7894 31.958658 0.26671716 0 85.758318 3.1804201 -71.002959 0 24.35723 -10.31128 905.86819 -175.38505 0 106.79678 10 - 80 502.39931 -1930.7551 -1900.804 -20356.375 -2703.8109 -18.66274 0.1128617 0 99.80351 2.0329611 -76.171312 0 19.236815 -6.2786426 826.47424 -166.03148 0 92.539616 9 - 90 749.08601 -1946.984 -1902.3264 17798.716 -2863.7585 42.068606 0.24338046 0 96.181674 0.96183581 -69.955564 0 24.615514 -11.582742 903.68878 -190.13822 0 120.69121 11 - 100 1109.6946 -1968.588 -1902.4322 -4490.4001 -2755.899 -7.1224954 0.21757676 0 61.805955 7.0825894 -75.645488 0 20.115437 -6.2372635 863.56481 -198.56946 0 122.09935 10 -Loop time of 0.23792 on 1 procs for 100 steps with 21 atoms - -Performance: 36.315 ns/day, 0.661 hours/ns, 420.310 timesteps/s -99.3% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.21046 | 0.21046 | 0.21046 | 0.0 | 88.46 -Neigh | 0.010947 | 0.010947 | 0.010947 | 0.0 | 4.60 -Comm | 0.00060345 | 0.00060345 | 0.00060345 | 0.0 | 0.25 -Output | 0.00071705 | 0.00071705 | 0.00071705 | 0.0 | 0.30 -Modify | 0.014873 | 0.014873 | 0.014873 | 0.0 | 6.25 -Other | | 0.0003213 | | | 0.14 - -Nlocal: 21.0000 ave 21 max 21 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 546.000 ave 546 max 546 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1096.00 ave 1096 max 1096 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 1306.00 ave 1306 max 1306 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1306 -Ave neighs/atom = 62.190476 -Neighbor list builds = 10 -Dangerous builds not checked -Total wall time: 0:00:00 diff --git a/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.4 b/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.4 deleted file mode 100644 index 4840b5fa2b4..00000000000 --- a/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.4 +++ /dev/null @@ -1,144 +0,0 @@ -LAMMPS (2 Jul 2021) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for RDX system - -units real - -atom_style charge -read_data data.rdx -Reading data file ... - orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 21 atoms - read_data CPU = 0.003 seconds - -pair_style reaxff control.reax_c.rdx -WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) -WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) -WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reaxff - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff -variable nqeq equal f_2 - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - -timestep 1.0 - -#dump 1 all atom 10 dump.reaxff.rdx - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 3 3 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/shielded, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 9.856 | 11.02 | 12.23 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - 0 0 -1884.3081 -1884.3081 27186.179 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79963 0 168.88428 12 - 10 1288.6115 -1989.6644 -1912.8422 -19456.352 -2734.6769 -15.607219 0.20177961 0 54.629556 3.1252291 -77.7067 0 14.933901 -5.8108542 843.92074 -180.43321 0 107.75934 8 - 20 538.95831 -1942.7037 -1910.5731 -10725.628 -2803.7395 7.9078316 0.077926725 0 81.610046 0.22951948 -57.55711 0 30.331206 -10.178049 878.99011 -159.68964 0 89.313879 6 - 30 463.09528 -1933.5765 -1905.9685 -33255.523 -2749.859 -8.015479 0.027628772 0 81.627413 0.11972402 -50.262283 0 20.82031 -9.6327014 851.88714 -149.49498 0 79.205717 8 - 40 885.49492 -1958.9125 -1906.1227 -4814.6646 -2795.6439 9.1506063 0.13747482 0 70.948055 0.2436053 -57.862686 0 19.076515 -11.141211 873.73888 -159.99391 0 92.434067 11 - 50 861.15982 -1954.4602 -1903.1212 -1896.7209 -2784.845 3.8269674 0.15793308 0 79.851587 3.3492059 -78.06613 0 32.628933 -7.9565341 872.81849 -190.9857 0 114.75999 10 - 60 1167.7827 -1971.8436 -1902.2248 -3482.8501 -2705.8641 -17.121497 0.22749093 0 44.507698 7.8559911 -74.78902 0 16.256511 -4.6046743 835.83081 -188.33692 0 114.19416 10 - 70 1439.9904 -1989.3026 -1903.4558 23846.02 -2890.7894 31.95863 0.26671716 0 85.758232 3.1804311 -71.002978 0 24.357223 -10.311272 905.86809 -175.38506 0 106.79678 10 - 80 502.39774 -1930.7552 -1900.8041 -20356.27 -2703.8119 -18.66246 0.11286127 0 99.803504 2.0329528 -76.171312 0 19.236983 -6.278675 826.47474 -166.03143 0 92.539573 9 - 90 749.07673 -1946.984 -1902.3269 17798.497 -2863.7581 42.06868 0.24338043 0 96.181508 0.9618341 -69.955454 0 24.615416 -11.582759 903.68853 -190.13817 0 120.69116 11 - 100 1109.6909 -1968.5881 -1902.4325 -4490.3603 -2755.8994 -7.1223998 0.21757662 0 61.805909 7.0826145 -75.645472 0 20.115466 -6.2372802 863.565 -198.56948 0 122.09938 10 -Loop time of 0.427646 on 4 procs for 100 steps with 21 atoms - -Performance: 20.204 ns/day, 1.188 hours/ns, 233.838 timesteps/s -88.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.1373 | 0.20047 | 0.27938 | 11.8 | 46.88 -Neigh | 0.0067 | 0.009334 | 0.01249 | 2.1 | 2.18 -Comm | 0.057132 | 0.13685 | 0.19972 | 14.4 | 32.00 -Output | 0.00078935 | 0.0013884 | 0.0031266 | 2.7 | 0.32 -Modify | 0.075213 | 0.079164 | 0.082556 | 0.9 | 18.51 -Other | | 0.0004359 | | | 0.10 - -Nlocal: 5.25000 ave 15 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 355.500 ave 432 max 282 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 298.750 ave 822 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -FullNghs: 326.500 ave 927 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 - -Total # of neighbors = 1306 -Ave neighs/atom = 62.190476 -Neighbor list builds = 10 -Dangerous builds not checked -Total wall time: 0:00:00 diff --git a/examples/reaxff/log.21Jul21.reaxff.rdx.g++.1 b/examples/reaxff/log.21Jul21.reaxff.rdx.g++.1 deleted file mode 100644 index 89e5c606c2c..00000000000 --- a/examples/reaxff/log.21Jul21.reaxff.rdx.g++.1 +++ /dev/null @@ -1,154 +0,0 @@ -LAMMPS (2 Jul 2021) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for RDX system - -units real - -atom_style charge -read_data data.rdx -Reading data file ... - orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 21 atoms - read_data CPU = 0.001 seconds - -pair_style reaxff control.reax_c.rdx -WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) -WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) -WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reaxff - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff - -variable nqeq equal f_2 - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - -timestep 1.0 - -#dump 1 all atom 10 dump.reaxff.rdx - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -- fix qeq/reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 3 3 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - 0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79931 0 168.88396 12.5 - 10 1288.6116 -1989.6644 -1912.8422 -19456.353 -2734.6769 -15.607221 0.2017796 0 54.629557 3.125229 -77.7067 0 14.933901 -5.8108541 843.92073 -180.43321 0 107.75935 8 - 20 538.95819 -1942.7037 -1910.5731 -10725.639 -2803.7394 7.9078269 0.07792668 0 81.610053 0.22951941 -57.557107 0 30.331207 -10.178049 878.99009 -159.68914 0 89.313379 7 - 30 463.09535 -1933.5765 -1905.9686 -33255.546 -2749.859 -8.0154745 0.02762893 0 81.627395 0.11972413 -50.262293 0 20.820303 -9.6327015 851.88715 -149.49499 0 79.205727 8 - 40 885.49171 -1958.9125 -1906.1229 -4814.6856 -2795.644 9.150669 0.13747498 0 70.947982 0.24360485 -57.862663 0 19.076496 -11.141218 873.73893 -159.99393 0 92.434096 11 - 50 861.16578 -1954.4599 -1903.1205 -1896.7713 -2784.845 3.8270515 0.15793266 0 79.851823 3.3492142 -78.06613 0 32.629016 -7.956541 872.81838 -190.98567 0 114.75995 10 - 60 1167.7852 -1971.8429 -1902.224 -3482.7305 -2705.863 -17.12171 0.22749077 0 44.507654 7.8560745 -74.788955 0 16.256483 -4.6046431 835.8304 -188.33691 0 114.19413 10 - 70 1439.9966 -1989.3024 -1903.4553 23845.651 -2890.7895 31.958845 0.26671721 0 85.758695 3.1803544 -71.002903 0 24.357134 -10.31131 905.86775 -175.38471 0 106.79648 10 - 80 502.39438 -1930.7544 -1900.8035 -20356.316 -2703.8115 -18.662467 0.11286011 0 99.804201 2.0329024 -76.171317 0 19.237028 -6.2786907 826.47451 -166.03125 0 92.539398 9 - 90 749.08499 -1946.9838 -1902.3262 17798.51 -2863.7576 42.068717 0.2433807 0 96.181613 0.96184887 -69.955448 0 24.615302 -11.582765 903.68818 -190.13843 0 120.69141 11 - 100 1109.6968 -1968.5874 -1902.4315 -4490.1018 -2755.8965 -7.1231014 0.21757699 0 61.806018 7.0827673 -75.645345 0 20.114997 -6.2371964 863.5635 -198.56976 0 122.09961 10.5 -Loop time of 0.231802 on 1 procs for 100 steps with 21 atoms - -Performance: 37.273 ns/day, 0.644 hours/ns, 431.402 timesteps/s -99.2% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.20857 | 0.20857 | 0.20857 | 0.0 | 89.98 -Neigh | 0.010489 | 0.010489 | 0.010489 | 0.0 | 4.52 -Comm | 0.00059632 | 0.00059632 | 0.00059632 | 0.0 | 0.26 -Output | 0.00067498 | 0.00067498 | 0.00067498 | 0.0 | 0.29 -Modify | 0.011161 | 0.011161 | 0.011161 | 0.0 | 4.82 -Other | | 0.000307 | | | 0.13 - -Nlocal: 21.0000 ave 21 max 21 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 546.000 ave 546 max 546 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1096.00 ave 1096 max 1096 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1096 -Ave neighs/atom = 52.190476 -Neighbor list builds = 10 -Dangerous builds not checked -Total wall time: 0:00:00 diff --git a/examples/reaxff/log.21Jul21.reaxff.rdx.g++.4 b/examples/reaxff/log.21Jul21.reaxff.rdx.g++.4 deleted file mode 100644 index 29c36c54f04..00000000000 --- a/examples/reaxff/log.21Jul21.reaxff.rdx.g++.4 +++ /dev/null @@ -1,154 +0,0 @@ -LAMMPS (2 Jul 2021) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for RDX system - -units real - -atom_style charge -read_data data.rdx -Reading data file ... - orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 21 atoms - read_data CPU = 0.001 seconds - -pair_style reaxff control.reax_c.rdx -WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) -WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) -WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reaxff - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify every 10 delay 0 check no - -fix 1 all nve -fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff - -variable nqeq equal f_2 - -thermo 10 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - -timestep 1.0 - -#dump 1 all atom 10 dump.reaxff.rdx - -#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -run 100 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -- fix qeq/reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 10 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 3 3 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 9.353 | 10.52 | 11.73 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - 0 0 -1884.3081 -1884.3081 27186.18 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79953 0 168.88418 12 - 10 1288.6115 -1989.6644 -1912.8422 -19456.352 -2734.6769 -15.607219 0.20177961 0 54.629556 3.1252292 -77.7067 0 14.933901 -5.8108542 843.92074 -180.43321 0 107.75934 8 - 20 538.95847 -1942.7037 -1910.5731 -10725.668 -2803.7395 7.9078328 0.077926688 0 81.610045 0.22951933 -57.557103 0 30.331203 -10.178049 878.99015 -159.69262 0 89.316856 7 - 30 463.09521 -1933.5765 -1905.9685 -33255.503 -2749.8591 -8.0154614 0.027628708 0 81.627408 0.11972393 -50.262275 0 20.820319 -9.6327031 851.88721 -149.49497 0 79.205707 8 - 40 885.49559 -1958.9126 -1906.1227 -4814.661 -2795.644 9.1506103 0.13747486 0 70.948058 0.24360549 -57.862693 0 19.076514 -11.141211 873.73894 -159.9939 0 92.434063 11 - 50 861.16222 -1954.4601 -1903.1209 -1896.7328 -2784.8449 3.8269573 0.15793301 0 79.851661 3.3492101 -78.066131 0 32.628939 -7.9565311 872.81847 -190.9857 0 114.75999 10 - 60 1167.7838 -1971.8434 -1902.2246 -3482.8253 -2705.8639 -17.121553 0.22749078 0 44.507707 7.8560156 -74.789002 0 16.256509 -4.6046674 835.83076 -188.33689 0 114.19413 10 - 70 1439.9922 -1989.3024 -1903.4556 23845.682 -2890.7894 31.958742 0.26671722 0 85.758402 3.1803955 -71.002937 0 24.357176 -10.311293 905.86805 -175.38494 0 106.79668 10 - 80 502.39847 -1930.7549 -1900.8038 -20356.357 -2703.8111 -18.662668 0.11286141 0 99.803668 2.0329484 -76.17132 0 19.236866 -6.2786536 826.47435 -166.03145 0 92.539587 9 - 90 749.0857 -1946.984 -1902.3263 17798.657 -2863.7584 42.068704 0.24338054 0 96.181666 0.96183837 -69.955527 0 24.615445 -11.58275 903.68864 -190.13828 0 120.69127 11 - 100 1109.695 -1968.5879 -1902.4321 -4490.3441 -2755.8984 -7.1226574 0.21757683 0 61.806014 7.0826278 -75.645456 0 20.115306 -6.2372466 863.56451 -198.56953 0 122.09941 10.5 -Loop time of 0.371707 on 4 procs for 100 steps with 21 atoms - -Performance: 23.244 ns/day, 1.033 hours/ns, 269.029 timesteps/s -91.8% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.13518 | 0.19123 | 0.24947 | 9.7 | 51.45 -Neigh | 0.0073075 | 0.0096968 | 0.012228 | 1.8 | 2.61 -Comm | 0.034511 | 0.093329 | 0.14912 | 14.0 | 25.11 -Output | 0.00081416 | 0.0011345 | 0.0019655 | 1.4 | 0.31 -Modify | 0.073177 | 0.075449 | 0.078618 | 0.7 | 20.30 -Other | | 0.0008711 | | | 0.23 - -Nlocal: 5.25000 ave 15 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -Nghost: 355.500 ave 432 max 282 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 298.750 ave 822 max 0 min -Histogram: 1 0 2 0 0 0 0 0 0 1 - -Total # of neighbors = 1195 -Ave neighs/atom = 56.904762 -Neighbor list builds = 10 -Dangerous builds not checked -Total wall time: 0:00:00 diff --git a/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.1 b/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.1 deleted file mode 100644 index 4c84081d444..00000000000 --- a/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.1 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (2 Jul 2021) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for TATB system - -units real - -atom_style charge -read_data data.tatb -Reading data file ... - triclinic box = (0.0000000 0.0000000 0.0000000) to (13.624000 17.114915 15.182639) with tilt (-5.7531563 -6.3254660 7.4257288) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 384 atoms - read_data CPU = 0.002 seconds - -pair_style reaxff control.reax_c.tatb -WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) -WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) -WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reaxff - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve -fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff -fix 4 all reaxff/bonds 5 bonds.reaxff -variable nqeq equal f_2 - -thermo 5 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - -timestep 0.0625 - -#dump 1 all custom 100 dump.reaxff.tatb id type q x y z - -#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -fix 3 all reaxff/species 1 5 5 species.tatb - -run 25 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 5 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 5 4 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/shielded, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 141.3 | 141.3 | 141.3 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - 0 0 -44760.998 -44760.998 7827.7874 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6395 0 6391.0275 31 - 5 0.61603968 -44761.698 -44760.994 8934.6339 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1905 0 6388.6665 8 - 10 2.3525543 -44763.227 -44760.541 12288.589 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9762 0 6381.714 10 - 15 4.9013256 -44766.36 -44760.764 17716.957 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2536 0 6370.4198 9 - 20 7.8294699 -44769.686 -44760.747 25205.552 -61089.006 490.21314 4.7193021 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.5055 0 6355.2567 8 - 25 10.697916 -44772.904 -44760.691 34232.955 -61069.308 490.25886 4.7163736 0 1570.7397 20.181347 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.308 0 6336.7889 7 -Loop time of 3.31728 on 1 procs for 25 steps with 384 atoms - -Performance: 0.041 ns/day, 589.738 hours/ns, 7.536 timesteps/s -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.9321 | 1.9321 | 1.9321 | 0.0 | 58.24 -Neigh | 0.6452 | 0.6452 | 0.6452 | 0.0 | 19.45 -Comm | 0.0020122 | 0.0020122 | 0.0020122 | 0.0 | 0.06 -Output | 0.00030173 | 0.00030173 | 0.00030173 | 0.0 | 0.01 -Modify | 0.73726 | 0.73726 | 0.73726 | 0.0 | 22.22 -Other | | 0.0003829 | | | 0.01 - -Nlocal: 384.000 ave 384 max 384 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7559.00 ave 7559 max 7559 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 286828.0 ave 286828 max 286828 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 336304.0 ave 336304 max 336304 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 336304 -Ave neighs/atom = 875.79167 -Neighbor list builds = 5 -Dangerous builds not checked -Total wall time: 0:00:03 diff --git a/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.4 b/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.4 deleted file mode 100644 index d4cb8a0190b..00000000000 --- a/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.4 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (2 Jul 2021) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for TATB system - -units real - -atom_style charge -read_data data.tatb -Reading data file ... - triclinic box = (0.0000000 0.0000000 0.0000000) to (13.624000 17.114915 15.182639) with tilt (-5.7531563 -6.3254660 7.4257288) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 384 atoms - read_data CPU = 0.004 seconds - -pair_style reaxff control.reax_c.tatb -WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) -WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) -WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reaxff - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve -fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff -fix 4 all reaxff/bonds 5 bonds.reaxff -variable nqeq equal f_2 - -thermo 5 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - -timestep 0.0625 - -#dump 1 all custom 100 dump.reaxff.tatb id type q x y z - -#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -fix 3 all reaxff/species 1 5 5 species.tatb - -run 25 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 5 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 5 4 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/shielded, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 94.50 | 94.50 | 94.50 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - 0 0 -44760.998 -44760.998 7827.7865 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6398 0 6391.0278 31 - 5 0.61603964 -44761.698 -44760.994 8934.6344 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1911 0 6388.6671 9 - 10 2.3525559 -44763.227 -44760.541 12288.611 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9712 0 6381.7089 11 - 15 4.9013319 -44766.36 -44760.764 17716.965 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2514 0 6370.4176 9 - 20 7.8294706 -44769.686 -44760.747 25205.511 -61089.006 490.21313 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.5196 0 6355.2708 7 - 25 10.69792 -44772.904 -44760.691 34232.831 -61069.308 490.25885 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.353 0 6336.8339 11 -Loop time of 2.66226 on 4 procs for 25 steps with 384 atoms - -Performance: 0.051 ns/day, 473.290 hours/ns, 9.391 timesteps/s -96.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.7311 | 1.7619 | 1.794 | 2.0 | 66.18 -Neigh | 0.46483 | 0.46901 | 0.47348 | 0.5 | 17.62 -Comm | 0.039253 | 0.073989 | 0.10705 | 10.7 | 2.78 -Output | 0.0012206 | 0.0080282 | 0.010299 | 4.4 | 0.30 -Modify | 0.34359 | 0.3488 | 0.36264 | 1.4 | 13.10 -Other | | 0.0005529 | | | 0.02 - -Nlocal: 96.0000 ave 96 max 96 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5118.00 ave 5118 max 5118 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 79754.0 ave 79754 max 79754 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 84076.0 ave 84076 max 84076 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 336304 -Ave neighs/atom = 875.79167 -Neighbor list builds = 5 -Dangerous builds not checked -Total wall time: 0:00:03 diff --git a/examples/reaxff/log.21Jul21.reaxff.tatb.g++.1 b/examples/reaxff/log.21Jul21.reaxff.tatb.g++.1 deleted file mode 100644 index 2e1c7a5b268..00000000000 --- a/examples/reaxff/log.21Jul21.reaxff.tatb.g++.1 +++ /dev/null @@ -1,151 +0,0 @@ -LAMMPS (2 Jul 2021) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for TATB system - -units real - -atom_style charge -read_data data.tatb -Reading data file ... - triclinic box = (0.0000000 0.0000000 0.0000000) to (13.624000 17.114915 15.182639) with tilt (-5.7531563 -6.3254660 7.4257288) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 384 atoms - read_data CPU = 0.008 seconds - -pair_style reaxff control.reax_c.tatb -WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) -WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) -WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reaxff - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve -fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff -fix 4 all reaxff/bonds 5 bonds.reaxff -variable nqeq equal f_2 - -thermo 5 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - -timestep 0.0625 - -#dump 1 all custom 100 dump.reaxff.tatb id type q x y z - -#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -fix 3 all reaxff/species 1 5 5 species.tatb - -run 25 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -- fix qeq/reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 5 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 5 4 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 148.1 | 148.1 | 148.1 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - 0 0 -44760.998 -44760.998 7827.7878 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6394 0 6391.0274 31.5 - 5 0.61603968 -44761.698 -44760.994 8934.6346 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1911 0 6388.6671 9 - 10 2.3525552 -44763.227 -44760.541 12288.581 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9765 0 6381.7142 10.5 - 15 4.9013309 -44766.36 -44760.764 17716.918 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2622 0 6370.4284 9.5 - 20 7.829469 -44769.686 -44760.747 25205.568 -61089.006 490.21314 4.719302 0 1571.7022 20.420943 -260.85564 -1573.7378 253.3539 -654.31623 18816.07 -8703.5126 0 6355.2639 8 - 25 10.697899 -44772.904 -44760.691 34232.788 -61069.308 490.25886 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3619 0 6336.8427 11 -Loop time of 2.91659 on 1 procs for 25 steps with 384 atoms - -Performance: 0.046 ns/day, 518.504 hours/ns, 8.572 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.9139 | 1.9139 | 1.9139 | 0.0 | 65.62 -Neigh | 0.5948 | 0.5948 | 0.5948 | 0.0 | 20.39 -Comm | 0.0020205 | 0.0020205 | 0.0020205 | 0.0 | 0.07 -Output | 0.00031287 | 0.00031287 | 0.00031287 | 0.0 | 0.01 -Modify | 0.40513 | 0.40513 | 0.40513 | 0.0 | 13.89 -Other | | 0.0003856 | | | 0.01 - -Nlocal: 384.000 ave 384 max 384 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7559.00 ave 7559 max 7559 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 286828.0 ave 286828 max 286828 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 286828 -Ave neighs/atom = 746.94792 -Neighbor list builds = 5 -Dangerous builds not checked -Total wall time: 0:00:03 diff --git a/examples/reaxff/log.21Jul21.reaxff.tatb.g++.4 b/examples/reaxff/log.21Jul21.reaxff.tatb.g++.4 deleted file mode 100644 index 100c2f7ca49..00000000000 --- a/examples/reaxff/log.21Jul21.reaxff.tatb.g++.4 +++ /dev/null @@ -1,151 +0,0 @@ -LAMMPS (2 Jul 2021) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# ReaxFF potential for TATB system - -units real - -atom_style charge -read_data data.tatb -Reading data file ... - triclinic box = (0.0000000 0.0000000 0.0000000) to (13.624000 17.114915 15.182639) with tilt (-5.7531563 -6.3254660 7.4257288) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 384 atoms - read_data CPU = 0.002 seconds - -pair_style reaxff control.reax_c.tatb -WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) -WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) -WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) -WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) -pair_coeff * * ffield.reax C H O N -Reading potential file ffield.reax with DATE: 2010-02-19 - -compute reax all pair reaxff - -variable eb equal c_reax[1] -variable ea equal c_reax[2] -variable elp equal c_reax[3] -variable emol equal c_reax[4] -variable ev equal c_reax[5] -variable epen equal c_reax[6] -variable ecoa equal c_reax[7] -variable ehb equal c_reax[8] -variable et equal c_reax[9] -variable eco equal c_reax[10] -variable ew equal c_reax[11] -variable ep equal c_reax[12] -variable efi equal c_reax[13] -variable eqeq equal c_reax[14] - -neighbor 2.5 bin -neigh_modify delay 0 every 5 check no - -fix 1 all nve -fix 2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff -fix 4 all reaxff/bonds 5 bonds.reaxff -variable nqeq equal f_2 - -thermo 5 -thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - -timestep 0.0625 - -#dump 1 all custom 100 dump.reaxff.tatb id type q x y z - -#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 - -#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 - -fix 3 all reaxff/species 1 5 5 species.tatb - -run 25 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -- fix qeq/reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 5 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25, bins = 5 4 3 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 99.27 | 99.27 | 99.27 Mbytes -Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq - 0 0 -44760.998 -44760.998 7827.7866 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6397 0 6391.0277 31 - 5 0.61603941 -44761.698 -44760.994 8934.6279 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.193 0 6388.6691 10 - 10 2.352555 -44763.227 -44760.541 12288.61 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50358 -1560.7569 252.85309 -655.44063 18850.391 -8730.9686 0 6381.7064 9 - 15 4.9013339 -44766.36 -44760.764 17716.995 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2413 0 6370.4076 10.5 - 20 7.8294636 -44769.686 -44760.747 25205.611 -61089.006 490.21313 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.4966 0 6355.2478 10 - 25 10.6979 -44772.904 -44760.691 34232.798 -61069.308 490.25886 4.7163736 0 1570.7397 20.181346 -251.91378 -1582.3261 253.82253 -653.53184 18791.975 -8684.3574 0 6336.8382 10.5 -Loop time of 2.53633 on 4 procs for 25 steps with 384 atoms - -Performance: 0.053 ns/day, 450.902 hours/ns, 9.857 timesteps/s -97.8% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.7343 | 1.7637 | 1.815 | 2.4 | 69.54 -Neigh | 0.44441 | 0.44869 | 0.45403 | 0.6 | 17.69 -Comm | 0.025287 | 0.074702 | 0.10592 | 11.9 | 2.95 -Output | 0.0016916 | 0.0080527 | 0.010178 | 4.1 | 0.32 -Modify | 0.23126 | 0.24065 | 0.25706 | 2.1 | 9.49 -Other | | 0.000566 | | | 0.02 - -Nlocal: 96.0000 ave 96 max 96 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5118.00 ave 5118 max 5118 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 79754.0 ave 79754 max 79754 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 319016 -Ave neighs/atom = 830.77083 -Neighbor list builds = 5 -Dangerous builds not checked -Total wall time: 0:00:02 diff --git a/examples/reaxff/water/in.water.qeqr b/examples/reaxff/water/in.water.qeqr new file mode 100644 index 00000000000..6debe0b8958 --- /dev/null +++ b/examples/reaxff/water/in.water.qeqr @@ -0,0 +1,29 @@ +# Water with QEqR + +boundary p p p +units real +atom_style charge + +read_data data.water + +variable x index 1 +variable y index 1 +variable z index 1 + +replicate $x $y $z + +pair_style reaxff NULL safezone 3.0 mincap 150 +pair_coeff * * qeq_ff.water O H +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all qeqr/reaxff 1 0.0 10.0 1.0e-6 reaxff gauss_exp.txt +fix 2 all nvt temp 300 300 50.0 + +timestep 0.5 +thermo 10 +thermo_style custom step temp press density vol + +run 20 diff --git a/examples/reaxff/water/in.water.qeqr.field b/examples/reaxff/water/in.water.qeqr.field new file mode 100644 index 00000000000..9c61477ff7c --- /dev/null +++ b/examples/reaxff/water/in.water.qeqr.field @@ -0,0 +1,30 @@ +# Water with QEqR + +boundary p p p +units real +atom_style charge + +read_data data.water + +variable x index 1 +variable y index 1 +variable z index 1 + +replicate $x $y $z + +pair_style reaxff NULL safezone 3.0 mincap 150 +pair_coeff * * qeq_ff.water O H +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all qeqr/reaxff 1 0.0 10.0 1.0e-6 reaxff gauss_exp.txt +fix 2 all nvt temp 300 300 50.0 +fix 3 all efield 0.0 0.0 0.05 + +timestep 0.5 +thermo 10 +thermo_style custom step temp press density vol + +run 20 diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2.g++.4 b/examples/reaxff/water/log.13Oct21.reaxff.water-acks2.g++.4 deleted file mode 100644 index 4124e7f82fe..00000000000 --- a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2.g++.4 +++ /dev/null @@ -1,124 +0,0 @@ -LAMMPS (29 Sep 2021) -# ACKS2 Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) - -boundary p p p -units real -atom_style charge - -read_data data.water -Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 3000 atoms - read_data CPU = 0.013 seconds - -variable x index 1 -variable y index 1 -variable z index 1 - -replicate $x $y $z -replicate 1 $y $z -replicate 1 1 $z -replicate 1 1 1 -Replicating atoms ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) - 1 by 2 by 2 MPI processor grid - 3000 atoms - replicate CPU = 0.002 seconds - -pair_style reaxff NULL safezone 3.0 mincap 150 -pair_coeff * * acks2_ff.water O H -Reading potential file acks2_ff.water with DATE: 2021-09-21 -WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296) -neighbor 0.5 bin -neigh_modify every 1 delay 0 check yes - -velocity all create 300.0 4928459 rot yes dist gaussian - -fix 1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 1000 -fix 2 all nvt temp 300 300 50.0 - -timestep 0.5 -thermo 10 -thermo_style custom step temp press density vol - -run 20 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -- fix acks2/reaxff command: - -@Article{O'Hearn2020, - author = {K. A. O'Hearn, A. Alperen, and H. M. Aktulga}, - title = {Fast Solvers for Charge Distribution Models on Shared Memory Platforms}, - journal = {SIAM J. Sci. Comput.}, - year = 2020, - volume = 42, - pages = {1--22} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix acks2/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 271.9 | 273.6 | 275.1 Mbytes -Step Temp Press Density Volume - 0 300 1572.3807 1 29915.273 - 10 300.6152 8252.4834 1 29915.273 - 20 294.73868 2502.5661 1 29915.273 -Loop time of 11.1133 on 4 procs for 20 steps with 3000 atoms - -Performance: 0.078 ns/day, 308.702 hours/ns, 1.800 timesteps/s -92.7% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.3609 | 4.7715 | 5.4812 | 19.5 | 42.94 -Neigh | 0.15797 | 0.17176 | 0.19405 | 3.5 | 1.55 -Comm | 0.21014 | 0.922 | 1.3353 | 44.6 | 8.30 -Output | 8.815e-05 | 0.0002 | 0.00030501 | 0.0 | 0.00 -Modify | 5.2267 | 5.2468 | 5.2584 | 0.5 | 47.21 -Other | | 0.001074 | | | 0.01 - -Nlocal: 750.000 ave 760 max 735 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Nghost: 6231.50 ave 6255 max 6192 min -Histogram: 1 0 0 0 0 1 0 0 0 2 -Neighs: 277006.0 ave 280567 max 271394 min -Histogram: 1 0 0 0 0 1 0 0 0 2 - -Total # of neighbors = 1108026 -Ave neighs/atom = 369.34200 -Neighbor list builds = 2 -Dangerous builds = 0 -Total wall time: 0:00:12 diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq-field.g++.1 b/examples/reaxff/water/log.13Oct21.reaxff.water-qeq-field.g++.1 deleted file mode 100644 index 74f49665b91..00000000000 --- a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq-field.g++.1 +++ /dev/null @@ -1,128 +0,0 @@ -LAMMPS (29 Sep 2021) -# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) - -boundary p p s -units real -atom_style charge - -read_data data.water -Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) - 1 by 1 by 1 MPI processor grid - reading atoms ... -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) - 3000 atoms - read_data CPU = 0.010 seconds - -variable x index 1 -variable y index 1 -variable z index 1 - -replicate $x $y $z -replicate 1 $y $z -replicate 1 1 $z -replicate 1 1 1 -Replicating atoms ... - orthogonal box = (0.0000000 0.0000000 0.0012889577) to (31.043046 31.043046 31.045309) - 1 by 1 by 1 MPI processor grid - 3000 atoms - replicate CPU = 0.001 seconds - -pair_style reaxff NULL safezone 3.0 mincap 150 -pair_coeff * * qeq_ff.water O H -WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296) -neighbor 0.5 bin -neigh_modify every 1 delay 0 check yes - -velocity all create 300.0 4928459 rot yes dist gaussian - -fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 -fix 2 all nvt temp 300 300 50.0 -fix 3 all efield 0.0 0.0 1.0 -fix 4 all wall/reflect zlo EDGE zhi EDGE - -timestep 0.5 -thermo 10 -thermo_style custom step temp press density vol - -run 20 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -- fix qeq/reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 332.3 | 332.3 | 332.3 Mbytes -Step Temp Press Density Volume - 0 300 25015.837 0.99996859 29916.212 - 10 348.83356 31131.298 0.99964273 29925.965 - 20 414.67243 27564.999 0.99979791 29921.32 -Loop time of 15.4107 on 1 procs for 20 steps with 3000 atoms - -Performance: 0.056 ns/day, 428.074 hours/ns, 1.298 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 11.413 | 11.413 | 11.413 | 0.0 | 74.06 -Neigh | 0.57486 | 0.57486 | 0.57486 | 0.0 | 3.73 -Comm | 0.0019709 | 0.0019709 | 0.0019709 | 0.0 | 0.01 -Output | 0.00013211 | 0.00013211 | 0.00013211 | 0.0 | 0.00 -Modify | 3.4192 | 3.4192 | 3.4192 | 0.0 | 22.19 -Other | | 0.001104 | | | 0.01 - -Nlocal: 3000.00 ave 3000 max 3000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5439.00 ave 5439 max 5439 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 786591.0 ave 786591 max 786591 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 786591 -Ave neighs/atom = 262.19700 -Neighbor list builds = 6 -Dangerous builds = 0 -Total wall time: 0:00:16 diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq-field.g++.4 b/examples/reaxff/water/log.13Oct21.reaxff.water-qeq-field.g++.4 deleted file mode 100644 index 4f56281aaaa..00000000000 --- a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq-field.g++.4 +++ /dev/null @@ -1,128 +0,0 @@ -LAMMPS (29 Sep 2021) -# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) - -boundary p p s -units real -atom_style charge - -read_data data.water -Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) - 1 by 2 by 2 MPI processor grid - reading atoms ... -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) - 3000 atoms - read_data CPU = 0.017 seconds - -variable x index 1 -variable y index 1 -variable z index 1 - -replicate $x $y $z -replicate 1 $y $z -replicate 1 1 $z -replicate 1 1 1 -Replicating atoms ... - orthogonal box = (0.0000000 0.0000000 0.0012889577) to (31.043046 31.043046 31.045309) - 2 by 1 by 2 MPI processor grid - 3000 atoms - replicate CPU = 0.002 seconds - -pair_style reaxff NULL safezone 3.0 mincap 150 -pair_coeff * * qeq_ff.water O H -WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296) -neighbor 0.5 bin -neigh_modify every 1 delay 0 check yes - -velocity all create 300.0 4928459 rot yes dist gaussian - -fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 -fix 2 all nvt temp 300 300 50.0 -fix 3 all efield 0.0 0.0 1.0 -fix 4 all wall/reflect zlo EDGE zhi EDGE - -timestep 0.5 -thermo 10 -thermo_style custom step temp press density vol - -run 20 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -- fix qeq/reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 188.9 | 189.5 | 190.1 Mbytes -Step Temp Press Density Volume - 0 300 25015.837 0.99996859 29916.212 - 10 348.83356 31131.298 0.99964273 29925.965 - 20 414.67243 27564.999 0.99979791 29921.32 -Loop time of 5.71549 on 4 procs for 20 steps with 3000 atoms - -Performance: 0.151 ns/day, 158.764 hours/ns, 3.499 timesteps/s -94.1% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.6678 | 3.8126 | 4.1402 | 9.8 | 66.71 -Neigh | 0.31449 | 0.34639 | 0.38898 | 5.5 | 6.06 -Comm | 0.032125 | 0.35935 | 0.50408 | 31.9 | 6.29 -Output | 7.643e-05 | 0.00015959 | 0.00039876 | 0.0 | 0.00 -Modify | 1.1534 | 1.1959 | 1.2283 | 3.0 | 20.92 -Other | | 0.001099 | | | 0.02 - -Nlocal: 750.000 ave 757 max 738 min -Histogram: 1 0 0 0 0 1 0 0 0 2 -Nghost: 4219.00 ave 4232 max 4198 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Neighs: 230549.0 ave 233374 max 225849 min -Histogram: 1 0 0 0 0 0 1 0 1 1 - -Total # of neighbors = 922196 -Ave neighs/atom = 307.39867 -Neighbor list builds = 6 -Dangerous builds = 0 -Total wall time: 0:00:06 diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq.g++.1 b/examples/reaxff/water/log.13Oct21.reaxff.water-qeq.g++.1 deleted file mode 100644 index 9c991e2ff82..00000000000 --- a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq.g++.1 +++ /dev/null @@ -1,123 +0,0 @@ -LAMMPS (29 Sep 2021) -# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) - -boundary p p p -units real -atom_style charge - -read_data data.water -Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 3000 atoms - read_data CPU = 0.010 seconds - -variable x index 1 -variable y index 1 -variable z index 1 - -replicate $x $y $z -replicate 1 $y $z -replicate 1 1 $z -replicate 1 1 1 -Replicating atoms ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) - 1 by 1 by 1 MPI processor grid - 3000 atoms - replicate CPU = 0.001 seconds - -pair_style reaxff NULL safezone 3.0 mincap 150 -pair_coeff * * qeq_ff.water O H -WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296) -neighbor 0.5 bin -neigh_modify every 1 delay 0 check yes - -velocity all create 300.0 4928459 rot yes dist gaussian - -fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 -fix 2 all nvt temp 300 300 50.0 - -timestep 0.5 -thermo 10 -thermo_style custom step temp press density vol - -run 20 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -- fix qeq/reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 539.2 | 539.2 | 539.2 Mbytes -Step Temp Press Density Volume - 0 300 780.33989 1 29915.273 - 10 301.29205 5433.7415 1 29915.273 - 20 297.90652 1572.6111 1 29915.273 -Loop time of 17.5765 on 1 procs for 20 steps with 3000 atoms - -Performance: 0.049 ns/day, 488.237 hours/ns, 1.138 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 13.806 | 13.806 | 13.806 | 0.0 | 78.55 -Neigh | 0.34211 | 0.34211 | 0.34211 | 0.0 | 1.95 -Comm | 0.0028155 | 0.0028155 | 0.0028155 | 0.0 | 0.02 -Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 -Modify | 3.4248 | 3.4248 | 3.4248 | 0.0 | 19.49 -Other | | 0.001008 | | | 0.01 - -Nlocal: 3000.00 ave 3000 max 3000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11077.0 ave 11077 max 11077 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 971826.0 ave 971826 max 971826 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 971826 -Ave neighs/atom = 323.94200 -Neighbor list builds = 2 -Dangerous builds = 0 -Total wall time: 0:00:18 diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq.g++.4 b/examples/reaxff/water/log.13Oct21.reaxff.water-qeq.g++.4 deleted file mode 100644 index 152842f5169..00000000000 --- a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq.g++.4 +++ /dev/null @@ -1,123 +0,0 @@ -LAMMPS (29 Sep 2021) -# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) - -boundary p p p -units real -atom_style charge - -read_data data.water -Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 3000 atoms - read_data CPU = 0.010 seconds - -variable x index 1 -variable y index 1 -variable z index 1 - -replicate $x $y $z -replicate 1 $y $z -replicate 1 1 $z -replicate 1 1 1 -Replicating atoms ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) - 1 by 2 by 2 MPI processor grid - 3000 atoms - replicate CPU = 0.001 seconds - -pair_style reaxff NULL safezone 3.0 mincap 150 -pair_coeff * * qeq_ff.water O H -WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296) -neighbor 0.5 bin -neigh_modify every 1 delay 0 check yes - -velocity all create 300.0 4928459 rot yes dist gaussian - -fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 -fix 2 all nvt temp 300 300 50.0 - -timestep 0.5 -thermo 10 -thermo_style custom step temp press density vol - -run 20 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- pair reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -- fix qeq/reaxff command: - -@Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, - journal = {Parallel Computing}, - year = 2012, - volume = 38, - pages = {245--259} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair reaxff, perpetual - attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost - stencil: full/ghost/bin/3d - bin: standard - (2) fix qeq/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 260.5 | 262.2 | 263.6 Mbytes -Step Temp Press Density Volume - 0 300 780.34006 1 29915.273 - 10 301.29205 5433.7414 1 29915.273 - 20 297.90652 1572.6111 1 29915.273 -Loop time of 6.79573 on 4 procs for 20 steps with 3000 atoms - -Performance: 0.127 ns/day, 188.770 hours/ns, 2.943 timesteps/s -93.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.4827 | 4.6649 | 4.866 | 6.6 | 68.64 -Neigh | 0.16329 | 0.17253 | 0.18074 | 1.6 | 2.54 -Comm | 0.44871 | 0.64804 | 0.82827 | 17.5 | 9.54 -Output | 9.9269e-05 | 0.00013061 | 0.00022048 | 0.0 | 0.00 -Modify | 1.3028 | 1.3091 | 1.3201 | 0.6 | 19.26 -Other | | 0.001043 | | | 0.02 - -Nlocal: 750.000 ave 759 max 735 min -Histogram: 1 0 0 0 0 1 0 0 0 2 -Nghost: 6230.50 ave 6256 max 6190 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Neighs: 277008.0 ave 280943 max 271394 min -Histogram: 1 0 0 0 0 1 0 0 1 1 - -Total # of neighbors = 1108032 -Ave neighs/atom = 369.34400 -Neighbor list builds = 2 -Dangerous builds = 0 -Total wall time: 0:00:07 diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2-field.g++.1 b/examples/reaxff/water/log.1Feb25.water.acks2.field.g++.1 similarity index 52% rename from examples/reaxff/water/log.13Oct21.reaxff.water-acks2-field.g++.1 rename to examples/reaxff/water/log.1Feb25.water.acks2.field.g++.1 index fe4cfdbfd9b..381ca93bf4e 100644 --- a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2-field.g++.1 +++ b/examples/reaxff/water/log.1Feb25.water.acks2.field.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (29 Sep 2021) +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task # ACKS2 Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) boundary p p s @@ -7,14 +8,12 @@ atom_style charge read_data data.water Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) 1 by 1 by 1 MPI processor grid reading atoms ... -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) +WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (src/read_data.cpp:1548) 3000 atoms - read_data CPU = 0.010 seconds + read_data CPU = 0.008 seconds variable x index 1 variable y index 1 @@ -24,8 +23,8 @@ replicate $x $y $z replicate 1 $y $z replicate 1 1 $z replicate 1 1 1 -Replicating atoms ... - orthogonal box = (0.0000000 0.0000000 0.0012889577) to (31.043046 31.043046 31.045309) +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0.0012889577) to (31.043046 31.043046 31.045309) 1 by 1 by 1 MPI processor grid 3000 atoms replicate CPU = 0.001 seconds @@ -33,7 +32,7 @@ Replicating atoms ... pair_style reaxff NULL safezone 3.0 mincap 150 pair_coeff * * acks2_ff.water O H Reading potential file acks2_ff.water with DATE: 2021-09-21 -WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296) +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) neighbor 0.5 bin neigh_modify every 1 delay 0 check yes @@ -42,7 +41,7 @@ velocity all create 300.0 4928459 rot yes dist gaussian fix 1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 1000 fix 2 all nvt temp 300 300 50.0 fix 3 all efield 0.0 0.0 1.0 -fix 4 all wall/reflect zlo EDGE zhi EDGE +fix 4 all wall/reflect zlo EDGE zhi EDGE timestep 0.5 thermo 10 @@ -54,32 +53,34 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: -- pair reaxff command: +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 @Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, journal = {Parallel Computing}, year = 2012, volume = 38, + number = {4--5}, pages = {245--259} } -- fix acks2/reaxff command: +- fix acks2/reaxff command: doi:10.1137/18M1224684 @Article{O'Hearn2020, - author = {K. A. O'Hearn, A. Alperen, and H. M. Aktulga}, + author = {K. A. {O'Hearn} and A. Alperen and H. M. Aktulga}, title = {Fast Solvers for Charge Distribution Models on Shared Memory Platforms}, - journal = {SIAM J. Sci. Comput.}, + journal = {SIAM J.\ Sci.\ Comput.}, year = 2020, volume = 42, + number = 1, pages = {1--22} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... - update every 1 steps, delay 0 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.5 ghost atom cutoff = 10.5 @@ -87,43 +88,43 @@ Neighbor list info ... 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost + pair build: half/bin/ghost/newtoff stencil: full/ghost/bin/3d bin: standard (2) fix acks2/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost + attributes: half, newton off pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 361.2 | 361.2 | 361.2 Mbytes -Step Temp Press Density Volume - 0 300 -20762.954 0.99996859 29916.212 - 10 396.27588 -18423.747 1.0000143 29914.844 - 20 518.59361 -10010.691 1.0000209 29914.647 -Loop time of 29.8896 on 1 procs for 20 steps with 3000 atoms + Step Temp Press Density Volume + 0 300 -20760.354 0.99996859 29916.212 + 10 396.27605 -18422.111 1.0000144 29914.843 + 20 518.59317 -10012.424 1.0000209 29914.649 +Loop time of 10.4397 on 1 procs for 20 steps with 3000 atoms -Performance: 0.029 ns/day, 830.268 hours/ns, 0.669 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.083 ns/day, 289.992 hours/ns, 1.916 timesteps/s, 5.747 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 11.611 | 11.611 | 11.611 | 0.0 | 38.85 -Neigh | 0.6729 | 0.6729 | 0.6729 | 0.0 | 2.25 -Comm | 0.0020791 | 0.0020791 | 0.0020791 | 0.0 | 0.01 -Output | 0.00015777 | 0.00015777 | 0.00015777 | 0.0 | 0.00 -Modify | 17.602 | 17.602 | 17.602 | 0.0 | 58.89 -Other | | 0.001149 | | | 0.00 - -Nlocal: 3000.00 ave 3000 max 3000 min +Pair | 1.9062 | 1.9062 | 1.9062 | 0.0 | 18.26 +Neigh | 0.16536 | 0.16536 | 0.16536 | 0.0 | 1.58 +Comm | 0.00083949 | 0.00083949 | 0.00083949 | 0.0 | 0.01 +Output | 7.5785e-05 | 7.5785e-05 | 7.5785e-05 | 0.0 | 0.00 +Modify | 8.3669 | 8.3669 | 8.3669 | 0.0 | 80.14 +Other | | 0.0003943 | | | 0.00 + +Nlocal: 3000 ave 3000 max 3000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5438.00 ave 5438 max 5438 min +Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 787357.0 ave 787357 max 787357 min +Neighs: 787355 ave 787355 max 787355 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 787357 -Ave neighs/atom = 262.45233 +Total # of neighbors = 787355 +Ave neighs/atom = 262.45167 Neighbor list builds = 7 Dangerous builds = 0 -Total wall time: 0:00:32 +Total wall time: 0:00:11 diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2-field.g++.4 b/examples/reaxff/water/log.1Feb25.water.acks2.field.g++.4 similarity index 53% rename from examples/reaxff/water/log.13Oct21.reaxff.water-acks2-field.g++.4 rename to examples/reaxff/water/log.1Feb25.water.acks2.field.g++.4 index f69b274c02a..b5c0e50e5a0 100644 --- a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2-field.g++.4 +++ b/examples/reaxff/water/log.1Feb25.water.acks2.field.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (29 Sep 2021) +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task # ACKS2 Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) boundary p p s @@ -7,14 +8,12 @@ atom_style charge read_data data.water Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) 1 by 2 by 2 MPI processor grid reading atoms ... -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) -WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208) +WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (src/read_data.cpp:1548) 3000 atoms - read_data CPU = 0.011 seconds + read_data CPU = 0.009 seconds variable x index 1 variable y index 1 @@ -24,8 +23,8 @@ replicate $x $y $z replicate 1 $y $z replicate 1 1 $z replicate 1 1 1 -Replicating atoms ... - orthogonal box = (0.0000000 0.0000000 0.0012889577) to (31.043046 31.043046 31.045309) +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0.0012889577) to (31.043046 31.043046 31.045309) 2 by 1 by 2 MPI processor grid 3000 atoms replicate CPU = 0.001 seconds @@ -33,7 +32,7 @@ Replicating atoms ... pair_style reaxff NULL safezone 3.0 mincap 150 pair_coeff * * acks2_ff.water O H Reading potential file acks2_ff.water with DATE: 2021-09-21 -WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296) +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) neighbor 0.5 bin neigh_modify every 1 delay 0 check yes @@ -42,7 +41,7 @@ velocity all create 300.0 4928459 rot yes dist gaussian fix 1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 1000 fix 2 all nvt temp 300 300 50.0 fix 3 all efield 0.0 0.0 1.0 -fix 4 all wall/reflect zlo EDGE zhi EDGE +fix 4 all wall/reflect zlo EDGE zhi EDGE timestep 0.5 thermo 10 @@ -54,32 +53,34 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: -- pair reaxff command: +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 @Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, journal = {Parallel Computing}, year = 2012, volume = 38, + number = {4--5}, pages = {245--259} } -- fix acks2/reaxff command: +- fix acks2/reaxff command: doi:10.1137/18M1224684 @Article{O'Hearn2020, - author = {K. A. O'Hearn, A. Alperen, and H. M. Aktulga}, + author = {K. A. {O'Hearn} and A. Alperen and H. M. Aktulga}, title = {Fast Solvers for Charge Distribution Models on Shared Memory Platforms}, - journal = {SIAM J. Sci. Comput.}, + journal = {SIAM J.\ Sci.\ Comput.}, year = 2020, volume = 42, + number = 1, pages = {1--22} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... - update every 1 steps, delay 0 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.5 ghost atom cutoff = 10.5 @@ -87,43 +88,43 @@ Neighbor list info ... 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost + pair build: half/bin/ghost/newtoff stencil: full/ghost/bin/3d bin: standard (2) fix acks2/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost + attributes: half, newton off pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 198.5 | 199.3 | 199.9 Mbytes -Step Temp Press Density Volume - 0 300 -20761.724 0.99996859 29916.212 - 10 396.27588 -18420.441 1.0000144 29914.843 - 20 518.59146 -10012.622 1.0000207 29914.652 -Loop time of 11.3556 on 4 procs for 20 steps with 3000 atoms + Step Temp Press Density Volume + 0 300 -20760.178 0.99996859 29916.212 + 10 396.27472 -18425.294 1.0000143 29914.845 + 20 518.59015 -10012.352 1.0000209 29914.647 +Loop time of 3.14386 on 4 procs for 20 steps with 3000 atoms -Performance: 0.076 ns/day, 315.433 hours/ns, 1.761 timesteps/s -94.3% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.275 ns/day, 87.329 hours/ns, 6.362 timesteps/s, 19.085 katom-step/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.7511 | 3.8123 | 3.9245 | 3.4 | 33.57 -Neigh | 0.36492 | 0.3767 | 0.39023 | 1.5 | 3.32 -Comm | 0.12022 | 0.23202 | 0.29307 | 13.8 | 2.04 -Output | 8.0451e-05 | 0.00017452 | 0.00045489 | 0.0 | 0.00 -Modify | 6.9172 | 6.9312 | 6.9431 | 0.4 | 61.04 -Other | | 0.003189 | | | 0.03 - -Nlocal: 750.000 ave 758 max 737 min +Pair | 0.66121 | 0.66884 | 0.68146 | 1.0 | 21.27 +Neigh | 0.095801 | 0.09707 | 0.098006 | 0.3 | 3.09 +Comm | 0.0018538 | 0.014557 | 0.022268 | 6.8 | 0.46 +Output | 3.5758e-05 | 4.0192e-05 | 5.2801e-05 | 0.0 | 0.00 +Modify | 2.3621 | 2.3631 | 2.3644 | 0.1 | 75.17 +Other | | 0.0002583 | | | 0.01 + +Nlocal: 750 ave 758 max 737 min Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 4219.50 ave 4233 max 4198 min +Nghost: 4219.5 ave 4233 max 4198 min Histogram: 1 0 0 0 1 0 0 0 0 2 -Neighs: 230733.0 ave 233431 max 225531 min +Neighs: 230733 ave 233430 max 225532 min Histogram: 1 0 0 0 0 0 0 0 2 1 Total # of neighbors = 922931 Ave neighs/atom = 307.64367 Neighbor list builds = 7 Dangerous builds = 0 -Total wall time: 0:00:12 +Total wall time: 0:00:03 diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2.g++.1 b/examples/reaxff/water/log.1Feb25.water.acks2.g++.1 similarity index 53% rename from examples/reaxff/water/log.13Oct21.reaxff.water-acks2.g++.1 rename to examples/reaxff/water/log.1Feb25.water.acks2.g++.1 index 4bf0a5b7898..30426350e39 100644 --- a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2.g++.1 +++ b/examples/reaxff/water/log.1Feb25.water.acks2.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (29 Sep 2021) +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task # ACKS2 Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) boundary p p p @@ -7,11 +8,11 @@ atom_style charge read_data data.water Reading data file ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) 1 by 1 by 1 MPI processor grid reading atoms ... 3000 atoms - read_data CPU = 0.010 seconds + read_data CPU = 0.009 seconds variable x index 1 variable y index 1 @@ -21,8 +22,8 @@ replicate $x $y $z replicate 1 $y $z replicate 1 1 $z replicate 1 1 1 -Replicating atoms ... - orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046) +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) 1 by 1 by 1 MPI processor grid 3000 atoms replicate CPU = 0.001 seconds @@ -30,7 +31,7 @@ Replicating atoms ... pair_style reaxff NULL safezone 3.0 mincap 150 pair_coeff * * acks2_ff.water O H Reading potential file acks2_ff.water with DATE: 2021-09-21 -WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296) +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) neighbor 0.5 bin neigh_modify every 1 delay 0 check yes @@ -49,32 +50,34 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: -- pair reaxff command: +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 @Article{Aktulga12, - author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, - title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques}, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, journal = {Parallel Computing}, year = 2012, volume = 38, + number = {4--5}, pages = {245--259} } -- fix acks2/reaxff command: +- fix acks2/reaxff command: doi:10.1137/18M1224684 @Article{O'Hearn2020, - author = {K. A. O'Hearn, A. Alperen, and H. M. Aktulga}, + author = {K. A. {O'Hearn} and A. Alperen and H. M. Aktulga}, title = {Fast Solvers for Charge Distribution Models on Shared Memory Platforms}, - journal = {SIAM J. Sci. Comput.}, + journal = {SIAM J.\ Sci.\ Comput.}, year = 2020, volume = 42, + number = 1, pages = {1--22} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... - update every 1 steps, delay 0 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.5 ghost atom cutoff = 10.5 @@ -82,43 +85,43 @@ Neighbor list info ... 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost - pair build: half/bin/newtoff/ghost + pair build: half/bin/ghost/newtoff stencil: full/ghost/bin/3d bin: standard (2) fix acks2/reaxff, perpetual, copy from (1) - attributes: half, newton off, ghost + attributes: half, newton off pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 574.5 | 574.5 | 574.5 Mbytes -Step Temp Press Density Volume - 0 300 1572.3474 1 29915.273 - 10 300.61522 8252.7686 1 29915.273 - 20 294.7387 2502.6624 1 29915.273 -Loop time of 25.9579 on 1 procs for 20 steps with 3000 atoms + Step Temp Press Density Volume + 0 300 1572.375 1 29915.273 + 10 300.61529 8252.5531 1 29915.273 + 20 294.73872 2502.6392 1 29915.273 +Loop time of 8.11777 on 1 procs for 20 steps with 3000 atoms -Performance: 0.033 ns/day, 721.052 hours/ns, 0.770 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.106 ns/day, 225.494 hours/ns, 2.464 timesteps/s, 7.391 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 14.081 | 14.081 | 14.081 | 0.0 | 54.24 -Neigh | 0.34284 | 0.34284 | 0.34284 | 0.0 | 1.32 -Comm | 0.0027799 | 0.0027799 | 0.0027799 | 0.0 | 0.01 -Output | 0.00012876 | 0.00012876 | 0.00012876 | 0.0 | 0.00 -Modify | 11.53 | 11.53 | 11.53 | 0.0 | 44.42 -Other | | 0.001007 | | | 0.00 - -Nlocal: 3000.00 ave 3000 max 3000 min +Pair | 2.5199 | 2.5199 | 2.5199 | 0.0 | 31.04 +Neigh | 0.084903 | 0.084903 | 0.084903 | 0.0 | 1.05 +Comm | 0.00099846 | 0.00099846 | 0.00099846 | 0.0 | 0.01 +Output | 8.0735e-05 | 8.0735e-05 | 8.0735e-05 | 0.0 | 0.00 +Modify | 5.5116 | 5.5116 | 5.5116 | 0.0 | 67.90 +Other | | 0.0002721 | | | 0.00 + +Nlocal: 3000 ave 3000 max 3000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11077.0 ave 11077 max 11077 min +Nghost: 11077 ave 11077 max 11077 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 971815.0 ave 971815 max 971815 min +Neighs: 971815 ave 971815 max 971815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971815 Ave neighs/atom = 323.93833 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:27 +Total wall time: 0:00:08 diff --git a/examples/reaxff/water/log.1Feb25.water.acks2.g++.4 b/examples/reaxff/water/log.1Feb25.water.acks2.g++.4 new file mode 100644 index 00000000000..4b42dabdcf8 --- /dev/null +++ b/examples/reaxff/water/log.1Feb25.water.acks2.g++.4 @@ -0,0 +1,127 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# ACKS2 Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) + +boundary p p p +units real +atom_style charge + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3000 atoms + read_data CPU = 0.008 seconds + +variable x index 1 +variable y index 1 +variable z index 1 + +replicate $x $y $z +replicate 1 $y $z +replicate 1 1 $z +replicate 1 1 1 +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 2 by 2 MPI processor grid + 3000 atoms + replicate CPU = 0.001 seconds + +pair_style reaxff NULL safezone 3.0 mincap 150 +pair_coeff * * acks2_ff.water O H +Reading potential file acks2_ff.water with DATE: 2021-09-21 +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 1000 +fix 2 all nvt temp 300 300 50.0 + +timestep 0.5 +thermo 10 +thermo_style custom step temp press density vol + +run 20 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix acks2/reaxff command: doi:10.1137/18M1224684 + +@Article{O'Hearn2020, + author = {K. A. {O'Hearn} and A. Alperen and H. M. Aktulga}, + title = {Fast Solvers for Charge Distribution Models on Shared Memory Platforms}, + journal = {SIAM J.\ Sci.\ Comput.}, + year = 2020, + volume = 42, + number = 1, + pages = {1--22} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix acks2/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 271.9 | 273.6 | 275.1 Mbytes + Step Temp Press Density Volume + 0 300 1572.3706 1 29915.273 + 10 300.61525 8252.6882 1 29915.273 + 20 294.7387 2502.7174 1 29915.273 +Loop time of 2.53362 on 4 procs for 20 steps with 3000 atoms + +Performance: 0.341 ns/day, 70.378 hours/ns, 7.894 timesteps/s, 23.682 katom-step/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.8583 | 0.87474 | 0.88456 | 1.1 | 34.53 +Neigh | 0.041176 | 0.041568 | 0.041796 | 0.1 | 1.64 +Comm | 0.0025543 | 0.012388 | 0.028859 | 9.1 | 0.49 +Output | 3.4346e-05 | 3.8911e-05 | 5.1678e-05 | 0.0 | 0.00 +Modify | 1.6044 | 1.6047 | 1.6051 | 0.0 | 63.34 +Other | | 0.0001809 | | | 0.01 + +Nlocal: 750 ave 760 max 735 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Nghost: 6231.5 ave 6255 max 6192 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 277006 ave 280567 max 271394 min +Histogram: 1 0 0 0 0 1 0 0 0 2 + +Total # of neighbors = 1108026 +Ave neighs/atom = 369.342 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/reaxff/water/log.1Feb25.water.gtpie.field.g++.1 b/examples/reaxff/water/log.1Feb25.water.gtpie.field.g++.1 new file mode 100644 index 00000000000..38cd37db78d --- /dev/null +++ b/examples/reaxff/water/log.1Feb25.water.gtpie.field.g++.1 @@ -0,0 +1 @@ +ERROR: Cannot open input script in.water.gtpie.field: No such file or directory (src/lammps.cpp:565) diff --git a/examples/reaxff/water/log.1Feb25.water.gtpie.field.g++.4 b/examples/reaxff/water/log.1Feb25.water.gtpie.field.g++.4 new file mode 100644 index 00000000000..e69de29bb2d diff --git a/examples/reaxff/water/log.1Feb25.water.qeq.field.g++.1 b/examples/reaxff/water/log.1Feb25.water.qeq.field.g++.1 new file mode 100644 index 00000000000..6b113b058c9 --- /dev/null +++ b/examples/reaxff/water/log.1Feb25.water.qeq.field.g++.1 @@ -0,0 +1,128 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) + +boundary p p s +units real +atom_style charge + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 1 by 1 MPI processor grid + reading atoms ... +WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (src/read_data.cpp:1548) + 3000 atoms + read_data CPU = 0.009 seconds + +variable x index 1 +variable y index 1 +variable z index 1 + +replicate $x $y $z +replicate 1 $y $z +replicate 1 1 $z +replicate 1 1 1 +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0.0012889577) to (31.043046 31.043046 31.045309) + 1 by 1 by 1 MPI processor grid + 3000 atoms + replicate CPU = 0.000 seconds + +pair_style reaxff NULL safezone 3.0 mincap 150 +pair_coeff * * qeq_ff.water O H +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 +fix 2 all nvt temp 300 300 50.0 +fix 3 all efield 0.0 0.0 1.0 +fix 4 all wall/reflect zlo EDGE zhi EDGE + +timestep 0.5 +thermo 10 +thermo_style custom step temp press density vol + +run 20 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 332.3 | 332.3 | 332.3 Mbytes + Step Temp Press Density Volume + 0 300 25015.837 0.99996859 29916.212 + 10 348.83356 31131.298 0.99964273 29925.965 + 20 414.67243 27564.999 0.99979791 29921.32 +Loop time of 3.50891 on 1 procs for 20 steps with 3000 atoms + +Performance: 0.246 ns/day, 97.470 hours/ns, 5.700 timesteps/s, 17.099 katom-step/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.0529 | 2.0529 | 2.0529 | 0.0 | 58.51 +Neigh | 0.14819 | 0.14819 | 0.14819 | 0.0 | 4.22 +Comm | 0.00068525 | 0.00068525 | 0.00068525 | 0.0 | 0.02 +Output | 7.7489e-05 | 7.7489e-05 | 7.7489e-05 | 0.0 | 0.00 +Modify | 1.3066 | 1.3066 | 1.3066 | 0.0 | 37.24 +Other | | 0.0004355 | | | 0.01 + +Nlocal: 3000 ave 3000 max 3000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5439 ave 5439 max 5439 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 786591 ave 786591 max 786591 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 786591 +Ave neighs/atom = 262.197 +Neighbor list builds = 6 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/reaxff/water/log.1Feb25.water.qeq.field.g++.4 b/examples/reaxff/water/log.1Feb25.water.qeq.field.g++.4 new file mode 100644 index 00000000000..65cce525476 --- /dev/null +++ b/examples/reaxff/water/log.1Feb25.water.qeq.field.g++.4 @@ -0,0 +1,128 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) + +boundary p p s +units real +atom_style charge + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 2 by 2 MPI processor grid + reading atoms ... +WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (src/read_data.cpp:1548) + 3000 atoms + read_data CPU = 0.008 seconds + +variable x index 1 +variable y index 1 +variable z index 1 + +replicate $x $y $z +replicate 1 $y $z +replicate 1 1 $z +replicate 1 1 1 +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0.0012889577) to (31.043046 31.043046 31.045309) + 2 by 1 by 2 MPI processor grid + 3000 atoms + replicate CPU = 0.001 seconds + +pair_style reaxff NULL safezone 3.0 mincap 150 +pair_coeff * * qeq_ff.water O H +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 +fix 2 all nvt temp 300 300 50.0 +fix 3 all efield 0.0 0.0 1.0 +fix 4 all wall/reflect zlo EDGE zhi EDGE + +timestep 0.5 +thermo 10 +thermo_style custom step temp press density vol + +run 20 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 188.9 | 189.5 | 190.1 Mbytes + Step Temp Press Density Volume + 0 300 25015.837 0.99996859 29916.212 + 10 348.83356 31131.298 0.99964273 29925.965 + 20 414.67243 27564.999 0.99979791 29921.32 +Loop time of 1.25077 on 4 procs for 20 steps with 3000 atoms + +Performance: 0.691 ns/day, 34.744 hours/ns, 15.990 timesteps/s, 47.971 katom-step/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.76221 | 0.7759 | 0.78605 | 1.2 | 62.03 +Neigh | 0.083557 | 0.08496 | 0.086573 | 0.4 | 6.79 +Comm | 0.0090777 | 0.019109 | 0.032959 | 7.4 | 1.53 +Output | 3.8563e-05 | 4.1662e-05 | 5.0627e-05 | 0.0 | 0.00 +Modify | 0.36853 | 0.37036 | 0.37195 | 0.2 | 29.61 +Other | | 0.0003959 | | | 0.03 + +Nlocal: 750 ave 757 max 738 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 4219 ave 4232 max 4198 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 230549 ave 233374 max 225849 min +Histogram: 1 0 0 0 0 0 1 0 1 1 + +Total # of neighbors = 922196 +Ave neighs/atom = 307.39867 +Neighbor list builds = 6 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/reaxff/water/log.1Feb25.water.qeq.g++.1 b/examples/reaxff/water/log.1Feb25.water.qeq.g++.1 new file mode 100644 index 00000000000..e66b290e352 --- /dev/null +++ b/examples/reaxff/water/log.1Feb25.water.qeq.g++.1 @@ -0,0 +1,125 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) + +boundary p p p +units real +atom_style charge + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3000 atoms + read_data CPU = 0.009 seconds + +variable x index 1 +variable y index 1 +variable z index 1 + +replicate $x $y $z +replicate 1 $y $z +replicate 1 1 $z +replicate 1 1 1 +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 1 by 1 MPI processor grid + 3000 atoms + replicate CPU = 0.001 seconds + +pair_style reaxff NULL safezone 3.0 mincap 150 +pair_coeff * * qeq_ff.water O H +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 +fix 2 all nvt temp 300 300 50.0 + +timestep 0.5 +thermo 10 +thermo_style custom step temp press density vol + +run 20 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 539.2 | 539.2 | 539.2 Mbytes + Step Temp Press Density Volume + 0 300 780.33989 1 29915.273 + 10 301.29205 5433.7414 1 29915.273 + 20 297.90652 1572.6111 1 29915.273 +Loop time of 3.64687 on 1 procs for 20 steps with 3000 atoms + +Performance: 0.237 ns/day, 101.302 hours/ns, 5.484 timesteps/s, 16.452 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.3756 | 2.3756 | 2.3756 | 0.0 | 65.14 +Neigh | 0.086129 | 0.086129 | 0.086129 | 0.0 | 2.36 +Comm | 0.00090825 | 0.00090825 | 0.00090825 | 0.0 | 0.02 +Output | 7.3411e-05 | 7.3411e-05 | 7.3411e-05 | 0.0 | 0.00 +Modify | 1.1839 | 1.1839 | 1.1839 | 0.0 | 32.46 +Other | | 0.0002483 | | | 0.01 + +Nlocal: 3000 ave 3000 max 3000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11077 ave 11077 max 11077 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 971826 ave 971826 max 971826 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 971826 +Ave neighs/atom = 323.942 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:04 diff --git a/examples/reaxff/water/log.1Feb25.water.qeq.g++.4 b/examples/reaxff/water/log.1Feb25.water.qeq.g++.4 new file mode 100644 index 00000000000..50ed35828d5 --- /dev/null +++ b/examples/reaxff/water/log.1Feb25.water.qeq.g++.4 @@ -0,0 +1,125 @@ +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) + using 1 OpenMP thread(s) per MPI task +# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015) + +boundary p p p +units real +atom_style charge + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3000 atoms + read_data CPU = 0.009 seconds + +variable x index 1 +variable y index 1 +variable z index 1 + +replicate $x $y $z +replicate 1 $y $z +replicate 1 1 $z +replicate 1 1 1 +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 2 by 2 MPI processor grid + 3000 atoms + replicate CPU = 0.002 seconds + +pair_style reaxff NULL safezone 3.0 mincap 150 +pair_coeff * * qeq_ff.water O H +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294) +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400 +fix 2 all nvt temp 300 300 50.0 + +timestep 0.5 +thermo 10 +thermo_style custom step temp press density vol + +run 20 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeq/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 260.5 | 262.2 | 263.6 Mbytes + Step Temp Press Density Volume + 0 300 780.34006 1 29915.273 + 10 301.29205 5433.7414 1 29915.273 + 20 297.90652 1572.6111 1 29915.273 +Loop time of 1.21853 on 4 procs for 20 steps with 3000 atoms + +Performance: 0.709 ns/day, 33.848 hours/ns, 16.413 timesteps/s, 49.240 katom-step/s +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.81943 | 0.83131 | 0.84443 | 1.2 | 68.22 +Neigh | 0.040127 | 0.040506 | 0.040961 | 0.2 | 3.32 +Comm | 0.0025704 | 0.015716 | 0.027606 | 8.9 | 1.29 +Output | 3.3504e-05 | 3.7908e-05 | 5.1038e-05 | 0.0 | 0.00 +Modify | 0.33037 | 0.33079 | 0.33116 | 0.1 | 27.15 +Other | | 0.0001712 | | | 0.01 + +Nlocal: 750 ave 759 max 735 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 6230.5 ave 6256 max 6190 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 277008 ave 280943 max 271394 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 1108032 +Ave neighs/atom = 369.344 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.1 b/examples/reaxff/water/log.1Feb25.water.qtpie.field.g++.1 similarity index 73% rename from examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.1 rename to examples/reaxff/water/log.1Feb25.water.qtpie.field.g++.1 index 33221ff0802..7b5eacf77eb 100644 --- a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.1 +++ b/examples/reaxff/water/log.1Feb25.water.qtpie.field.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-76-g3f232caf9b) +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) using 1 OpenMP thread(s) per MPI task # QTPIE Water @@ -12,7 +12,7 @@ Reading data file ... 1 by 1 by 1 MPI processor grid reading atoms ... 3000 atoms - read_data CPU = 0.056 seconds + read_data CPU = 0.009 seconds variable x index 1 variable y index 1 @@ -50,18 +50,6 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: -- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 - -@Article{Gissinger24, - author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, - title = {Type Label Framework for Bonded Force Fields in LAMMPS}, - journal = {J. Phys. Chem. B}, - year = 2024, - volume = 128, - number = 13, - pages = {3282–-3297} -} - - pair reaxff command: doi:10.1016/j.parco.2011.08.005 @Article{Aktulga12, @@ -98,20 +86,20 @@ Per MPI rank memory allocation (min/avg/max) = 539.2 | 539.2 | 539.2 Mbytes 0 300 10137.041 1 29915.273 10 296.09128 3564.7969 1 29915.273 20 293.04308 10299.201 1 29915.273 -Loop time of 10.7863 on 1 procs for 20 steps with 3000 atoms +Loop time of 5.72124 on 1 procs for 20 steps with 3000 atoms -Performance: 0.080 ns/day, 299.620 hours/ns, 1.854 timesteps/s, 5.563 katom-step/s -100.0% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.151 ns/day, 158.923 hours/ns, 3.496 timesteps/s, 10.487 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.7275 | 4.7275 | 4.7275 | 0.0 | 43.83 -Neigh | 0.17533 | 0.17533 | 0.17533 | 0.0 | 1.63 -Comm | 0.0017376 | 0.0017376 | 0.0017376 | 0.0 | 0.02 -Output | 8.2065e-05 | 8.2065e-05 | 8.2065e-05 | 0.0 | 0.00 -Modify | 5.8812 | 5.8812 | 5.8812 | 0.0 | 54.52 -Other | | 0.0005226 | | | 0.00 +Pair | 2.4349 | 2.4349 | 2.4349 | 0.0 | 42.56 +Neigh | 0.087463 | 0.087463 | 0.087463 | 0.0 | 1.53 +Comm | 0.0008652 | 0.0008652 | 0.0008652 | 0.0 | 0.02 +Output | 7.2618e-05 | 7.2618e-05 | 7.2618e-05 | 0.0 | 0.00 +Modify | 3.1977 | 3.1977 | 3.1977 | 0.0 | 55.89 +Other | | 0.0002686 | | | 0.00 Nlocal: 3000 ave 3000 max 3000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -124,4 +112,4 @@ Total # of neighbors = 971775 Ave neighs/atom = 323.925 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:12 +Total wall time: 0:00:06 diff --git a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.4 b/examples/reaxff/water/log.1Feb25.water.qtpie.field.g++.4 similarity index 73% rename from examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.4 rename to examples/reaxff/water/log.1Feb25.water.qtpie.field.g++.4 index 07a348604e0..8917e2821e4 100644 --- a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.4 +++ b/examples/reaxff/water/log.1Feb25.water.qtpie.field.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-76-g3f232caf9b) +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) using 1 OpenMP thread(s) per MPI task # QTPIE Water @@ -12,7 +12,7 @@ Reading data file ... 1 by 2 by 2 MPI processor grid reading atoms ... 3000 atoms - read_data CPU = 0.053 seconds + read_data CPU = 0.009 seconds variable x index 1 variable y index 1 @@ -50,18 +50,6 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: -- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 - -@Article{Gissinger24, - author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, - title = {Type Label Framework for Bonded Force Fields in LAMMPS}, - journal = {J. Phys. Chem. B}, - year = 2024, - volume = 128, - number = 13, - pages = {3282–-3297} -} - - pair reaxff command: doi:10.1016/j.parco.2011.08.005 @Article{Aktulga12, @@ -98,20 +86,20 @@ Per MPI rank memory allocation (min/avg/max) = 260.5 | 262.2 | 263.6 Mbytes 0 300 10137.041 1 29915.273 10 296.09128 3564.7969 1 29915.273 20 293.04308 10299.201 1 29915.273 -Loop time of 3.14492 on 4 procs for 20 steps with 3000 atoms +Loop time of 1.608 on 4 procs for 20 steps with 3000 atoms -Performance: 0.275 ns/day, 87.359 hours/ns, 6.359 timesteps/s, 19.078 katom-step/s -99.6% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 0.537 ns/day, 44.667 hours/ns, 12.438 timesteps/s, 37.313 katom-step/s +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.6557 | 1.6847 | 1.7281 | 2.1 | 53.57 -Neigh | 0.086503 | 0.086968 | 0.087627 | 0.2 | 2.77 -Comm | 0.003309 | 0.046699 | 0.075729 | 12.4 | 1.48 -Output | 5.0156e-05 | 5.483e-05 | 6.8111e-05 | 0.0 | 0.00 -Modify | 1.3254 | 1.3261 | 1.3266 | 0.0 | 42.16 -Other | | 0.0004552 | | | 0.01 +Pair | 0.87233 | 0.88282 | 0.89373 | 1.1 | 54.90 +Neigh | 0.041191 | 0.041319 | 0.041633 | 0.1 | 2.57 +Comm | 0.0054984 | 0.016437 | 0.026941 | 7.8 | 1.02 +Output | 3.5678e-05 | 3.9736e-05 | 5.1198e-05 | 0.0 | 0.00 +Modify | 0.66686 | 0.6672 | 0.66733 | 0.0 | 41.49 +Other | | 0.0001861 | | | 0.01 Nlocal: 750 ave 760 max 735 min Histogram: 1 0 0 0 1 0 0 0 0 2 @@ -124,4 +112,4 @@ Total # of neighbors = 1107981 Ave neighs/atom = 369.327 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:03 +Total wall time: 0:00:01 diff --git a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.1 b/examples/reaxff/water/log.1Feb25.water.qtpie.g++.1 similarity index 73% rename from examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.1 rename to examples/reaxff/water/log.1Feb25.water.qtpie.g++.1 index 1187a755eea..23f2cfcf408 100644 --- a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.1 +++ b/examples/reaxff/water/log.1Feb25.water.qtpie.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-76-g3f232caf9b) +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) using 1 OpenMP thread(s) per MPI task # QTPIE Water @@ -12,7 +12,7 @@ Reading data file ... 1 by 1 by 1 MPI processor grid reading atoms ... 3000 atoms - read_data CPU = 0.055 seconds + read_data CPU = 0.008 seconds variable x index 1 variable y index 1 @@ -49,18 +49,6 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: -- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 - -@Article{Gissinger24, - author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, - title = {Type Label Framework for Bonded Force Fields in LAMMPS}, - journal = {J. Phys. Chem. B}, - year = 2024, - volume = 128, - number = 13, - pages = {3282–-3297} -} - - pair reaxff command: doi:10.1016/j.parco.2011.08.005 @Article{Aktulga12, @@ -97,20 +85,20 @@ Per MPI rank memory allocation (min/avg/max) = 539.2 | 539.2 | 539.2 Mbytes 0 300 10138.375 1 29915.273 10 295.97879 3575.2769 1 29915.273 20 292.76583 10309.128 1 29915.273 -Loop time of 10.8138 on 1 procs for 20 steps with 3000 atoms +Loop time of 5.70229 on 1 procs for 20 steps with 3000 atoms -Performance: 0.080 ns/day, 300.383 hours/ns, 1.849 timesteps/s, 5.548 katom-step/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.152 ns/day, 158.397 hours/ns, 3.507 timesteps/s, 10.522 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.7177 | 4.7177 | 4.7177 | 0.0 | 43.63 -Neigh | 0.17607 | 0.17607 | 0.17607 | 0.0 | 1.63 -Comm | 0.0017295 | 0.0017295 | 0.0017295 | 0.0 | 0.02 -Output | 8.5431e-05 | 8.5431e-05 | 8.5431e-05 | 0.0 | 0.00 -Modify | 5.9177 | 5.9177 | 5.9177 | 0.0 | 54.72 -Other | | 0.0004911 | | | 0.00 +Pair | 2.4269 | 2.4269 | 2.4269 | 0.0 | 42.56 +Neigh | 0.084723 | 0.084723 | 0.084723 | 0.0 | 1.49 +Comm | 0.00093159 | 0.00093159 | 0.00093159 | 0.0 | 0.02 +Output | 7.4061e-05 | 7.4061e-05 | 7.4061e-05 | 0.0 | 0.00 +Modify | 3.1894 | 3.1894 | 3.1894 | 0.0 | 55.93 +Other | | 0.0002537 | | | 0.00 Nlocal: 3000 ave 3000 max 3000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -123,4 +111,4 @@ Total # of neighbors = 971830 Ave neighs/atom = 323.94333 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:12 +Total wall time: 0:00:06 diff --git a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.4 b/examples/reaxff/water/log.1Feb25.water.qtpie.g++.4 similarity index 73% rename from examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.4 rename to examples/reaxff/water/log.1Feb25.water.qtpie.g++.4 index 372156b6a28..774083ff5dd 100644 --- a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.4 +++ b/examples/reaxff/water/log.1Feb25.water.qtpie.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-76-g3f232caf9b) +LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) using 1 OpenMP thread(s) per MPI task # QTPIE Water @@ -12,7 +12,7 @@ Reading data file ... 1 by 2 by 2 MPI processor grid reading atoms ... 3000 atoms - read_data CPU = 0.053 seconds + read_data CPU = 0.008 seconds variable x index 1 variable y index 1 @@ -49,18 +49,6 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: -- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 - -@Article{Gissinger24, - author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, - title = {Type Label Framework for Bonded Force Fields in LAMMPS}, - journal = {J. Phys. Chem. B}, - year = 2024, - volume = 128, - number = 13, - pages = {3282–-3297} -} - - pair reaxff command: doi:10.1016/j.parco.2011.08.005 @Article{Aktulga12, @@ -97,20 +85,20 @@ Per MPI rank memory allocation (min/avg/max) = 260.5 | 262.2 | 263.6 Mbytes 0 300 10138.375 1 29915.273 10 295.97879 3575.2769 1 29915.273 20 292.76583 10309.128 1 29915.273 -Loop time of 3.13598 on 4 procs for 20 steps with 3000 atoms +Loop time of 1.53381 on 4 procs for 20 steps with 3000 atoms -Performance: 0.276 ns/day, 87.111 hours/ns, 6.378 timesteps/s, 19.133 katom-step/s -99.6% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 0.563 ns/day, 42.606 hours/ns, 13.039 timesteps/s, 39.118 katom-step/s +99.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.6622 | 1.695 | 1.7252 | 2.2 | 54.05 -Neigh | 0.086543 | 0.087117 | 0.087848 | 0.2 | 2.78 -Comm | 0.0048192 | 0.035002 | 0.067754 | 15.4 | 1.12 -Output | 4.8033e-05 | 5.3375e-05 | 6.6893e-05 | 0.0 | 0.00 -Modify | 1.3176 | 1.3183 | 1.3189 | 0.0 | 42.04 -Other | | 0.0004753 | | | 0.02 +Pair | 0.8105 | 0.82543 | 0.84031 | 1.4 | 53.82 +Neigh | 0.041129 | 0.041436 | 0.041966 | 0.2 | 2.70 +Comm | 0.0019875 | 0.016866 | 0.031795 | 9.9 | 1.10 +Output | 3.2672e-05 | 3.6427e-05 | 4.734e-05 | 0.0 | 0.00 +Modify | 0.64934 | 0.64987 | 0.65017 | 0.0 | 42.37 +Other | | 0.0001691 | | | 0.01 Nlocal: 750 ave 760 max 735 min Histogram: 1 0 0 0 1 0 0 0 0 2 @@ -123,4 +111,4 @@ Total # of neighbors = 1108044 Ave neighs/atom = 369.348 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:03 +Total wall time: 0:00:01 diff --git a/examples/reaxff/water/log.20Mar25.reaxff.water-qeqr-field.g++.1 b/examples/reaxff/water/log.20Mar25.reaxff.water-qeqr-field.g++.1 new file mode 100644 index 00000000000..7f4c84d0f06 --- /dev/null +++ b/examples/reaxff/water/log.20Mar25.reaxff.water-qeqr-field.g++.1 @@ -0,0 +1,115 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-444-gbb8b6590d5-modified) + using 1 OpenMP thread(s) per MPI task +# Water with QEqR + +boundary p p p +units real +atom_style charge + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3000 atoms + read_data CPU = 0.053 seconds + +variable x index 1 +variable y index 1 +variable z index 1 + +replicate $x $y $z +replicate 1 $y $z +replicate 1 1 $z +replicate 1 1 1 +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 1 by 1 MPI processor grid + 3000 atoms + replicate CPU = 0.001 seconds + +pair_style reaxff NULL safezone 3.0 mincap 150 +pair_coeff * * qeq_ff.water O H +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:300) +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all qeqr/reaxff 1 0.0 10.0 1.0e-6 reaxff gauss_exp.txt +fix 2 all nvt temp 300 300 50.0 +fix 3 all efield 0.0 0.0 0.05 + +timestep 0.5 +thermo 10 +thermo_style custom step temp press density vol + +run 20 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeqr/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 539.2 | 539.2 | 539.2 Mbytes + Step Temp Press Density Volume + 0 300 778.75601 1 29915.273 + 10 301.42845 5423.6612 1 29915.273 + 20 298.24707 1549.2257 1 29915.273 +Loop time of 10.6859 on 1 procs for 20 steps with 3000 atoms + +Performance: 0.081 ns/day, 296.830 hours/ns, 1.872 timesteps/s, 5.615 katom-step/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.7595 | 4.7595 | 4.7595 | 0.0 | 44.54 +Neigh | 0.17605 | 0.17605 | 0.17605 | 0.0 | 1.65 +Comm | 0.0017511 | 0.0017511 | 0.0017511 | 0.0 | 0.02 +Output | 8.3809e-05 | 8.3809e-05 | 8.3809e-05 | 0.0 | 0.00 +Modify | 5.748 | 5.748 | 5.748 | 0.0 | 53.79 +Other | | 0.0005279 | | | 0.00 + +Nlocal: 3000 ave 3000 max 3000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11075 ave 11075 max 11075 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 971785 ave 971785 max 971785 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 971785 +Ave neighs/atom = 323.92833 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:12 diff --git a/examples/reaxff/water/log.20Mar25.reaxff.water-qeqr-field.g++.4 b/examples/reaxff/water/log.20Mar25.reaxff.water-qeqr-field.g++.4 new file mode 100644 index 00000000000..722609d9bf8 --- /dev/null +++ b/examples/reaxff/water/log.20Mar25.reaxff.water-qeqr-field.g++.4 @@ -0,0 +1,115 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-444-gbb8b6590d5-modified) + using 1 OpenMP thread(s) per MPI task +# Water with QEqR + +boundary p p p +units real +atom_style charge + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3000 atoms + read_data CPU = 0.053 seconds + +variable x index 1 +variable y index 1 +variable z index 1 + +replicate $x $y $z +replicate 1 $y $z +replicate 1 1 $z +replicate 1 1 1 +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 2 by 2 MPI processor grid + 3000 atoms + replicate CPU = 0.002 seconds + +pair_style reaxff NULL safezone 3.0 mincap 150 +pair_coeff * * qeq_ff.water O H +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:300) +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all qeqr/reaxff 1 0.0 10.0 1.0e-6 reaxff gauss_exp.txt +fix 2 all nvt temp 300 300 50.0 +fix 3 all efield 0.0 0.0 0.05 + +timestep 0.5 +thermo 10 +thermo_style custom step temp press density vol + +run 20 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeqr/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 260.5 | 262.2 | 263.6 Mbytes + Step Temp Press Density Volume + 0 300 778.75601 1 29915.273 + 10 301.42845 5423.6623 1 29915.273 + 20 298.24708 1549.2264 1 29915.273 +Loop time of 3.10467 on 4 procs for 20 steps with 3000 atoms + +Performance: 0.278 ns/day, 86.241 hours/ns, 6.442 timesteps/s, 19.326 katom-step/s +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.668 | 1.6843 | 1.7266 | 1.9 | 54.25 +Neigh | 0.08549 | 0.086004 | 0.086638 | 0.2 | 2.77 +Comm | 0.0135 | 0.055821 | 0.072105 | 10.4 | 1.80 +Output | 4.9632e-05 | 5.4515e-05 | 6.8384e-05 | 0.0 | 0.00 +Modify | 1.2774 | 1.2781 | 1.2786 | 0.0 | 41.17 +Other | | 0.000458 | | | 0.01 + +Nlocal: 750 ave 760 max 735 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Nghost: 6230.75 ave 6255 max 6191 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 276996 ave 280553 max 271385 min +Histogram: 1 0 0 0 0 1 0 0 0 2 + +Total # of neighbors = 1107985 +Ave neighs/atom = 369.32833 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/reaxff/water/log.20Mar25.reaxff.water-qeqr.g++.1 b/examples/reaxff/water/log.20Mar25.reaxff.water-qeqr.g++.1 new file mode 100644 index 00000000000..9710c81bcbf --- /dev/null +++ b/examples/reaxff/water/log.20Mar25.reaxff.water-qeqr.g++.1 @@ -0,0 +1,116 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-444-gbb8b6590d5-modified) + using 1 OpenMP thread(s) per MPI task +# Water with QEqR + +boundary p p p +units real +atom_style charge + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3000 atoms + read_data CPU = 0.055 seconds + +variable x index 1 +variable y index 1 +variable z index 1 + +replicate $x $y $z +replicate 1 $y $z +replicate 1 1 $z +replicate 1 1 1 +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 1 by 1 MPI processor grid + 3000 atoms + replicate CPU = 0.001 seconds + +pair_style reaxff NULL safezone 3.0 mincap 150 +pair_coeff * * qeq_ff.water O H +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:300) +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all qeqr/reaxff 1 0.0 10.0 1.0e-6 reaxff gauss_exp.txt +fix 2 all nvt temp 300 300 50.0 + +timestep 0.5 +thermo 10 +thermo_style custom step temp press density vol + +run 20 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: Use fix qeq/reaxff instead of fix qeqr/reaxff when not using fix efield + (src/REAXFF/fix_qtpie_reaxff.cpp:493) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeqr/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 539.2 | 539.2 | 539.2 Mbytes + Step Temp Press Density Volume + 0 300 780.33989 1 29915.273 + 10 301.29205 5433.7414 1 29915.273 + 20 297.90652 1572.6111 1 29915.273 +Loop time of 6.87447 on 1 procs for 20 steps with 3000 atoms + +Performance: 0.126 ns/day, 190.957 hours/ns, 2.909 timesteps/s, 8.728 katom-step/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.8461 | 4.8461 | 4.8461 | 0.0 | 70.49 +Neigh | 0.17595 | 0.17595 | 0.17595 | 0.0 | 2.56 +Comm | 0.001787 | 0.001787 | 0.001787 | 0.0 | 0.03 +Output | 8.5794e-05 | 8.5794e-05 | 8.5794e-05 | 0.0 | 0.00 +Modify | 1.8501 | 1.8501 | 1.8501 | 0.0 | 26.91 +Other | | 0.0004811 | | | 0.01 + +Nlocal: 3000 ave 3000 max 3000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11077 ave 11077 max 11077 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 971826 ave 971826 max 971826 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 971826 +Ave neighs/atom = 323.942 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:07 diff --git a/examples/reaxff/water/log.20Mar25.reaxff.water-qeqr.g++.4 b/examples/reaxff/water/log.20Mar25.reaxff.water-qeqr.g++.4 new file mode 100644 index 00000000000..e6182bf53a3 --- /dev/null +++ b/examples/reaxff/water/log.20Mar25.reaxff.water-qeqr.g++.4 @@ -0,0 +1,116 @@ +LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-444-gbb8b6590d5-modified) + using 1 OpenMP thread(s) per MPI task +# Water with QEqR + +boundary p p p +units real +atom_style charge + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3000 atoms + read_data CPU = 0.082 seconds + +variable x index 1 +variable y index 1 +variable z index 1 + +replicate $x $y $z +replicate 1 $y $z +replicate 1 1 $z +replicate 1 1 1 +Replication is creating a 1x1x1 = 1 times larger system... + orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046) + 1 by 2 by 2 MPI processor grid + 3000 atoms + replicate CPU = 0.002 seconds + +pair_style reaxff NULL safezone 3.0 mincap 150 +pair_coeff * * qeq_ff.water O H +WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:300) +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all qeqr/reaxff 1 0.0 10.0 1.0e-6 reaxff gauss_exp.txt +fix 2 all nvt temp 300 300 50.0 + +timestep 0.5 +thermo 10 +thermo_style custom step temp press density vol + +run 20 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- pair reaxff command: doi:10.1016/j.parco.2011.08.005 + +@Article{Aktulga12, + author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, + title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, + journal = {Parallel Computing}, + year = 2012, + volume = 38, + number = {4--5}, + pages = {245--259} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +WARNING: Use fix qeq/reaxff instead of fix qeqr/reaxff when not using fix efield + (src/REAXFF/fix_qtpie_reaxff.cpp:493) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reaxff, perpetual + attributes: half, newton off, ghost + pair build: half/bin/ghost/newtoff + stencil: full/ghost/bin/3d + bin: standard + (2) fix qeqr/reaxff, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 260.5 | 262.2 | 263.6 Mbytes + Step Temp Press Density Volume + 0 300 780.34006 1 29915.273 + 10 301.29205 5433.7414 1 29915.273 + 20 297.90652 1572.6112 1 29915.273 +Loop time of 2.52349 on 4 procs for 20 steps with 3000 atoms + +Performance: 0.342 ns/day, 70.097 hours/ns, 7.926 timesteps/s, 23.777 katom-step/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.7081 | 1.7518 | 1.7812 | 2.3 | 69.42 +Neigh | 0.10017 | 0.10116 | 0.10315 | 0.4 | 4.01 +Comm | 0.014848 | 0.044256 | 0.087941 | 14.7 | 1.75 +Output | 5.1199e-05 | 5.663e-05 | 7.1837e-05 | 0.0 | 0.00 +Modify | 0.62379 | 0.62575 | 0.62671 | 0.1 | 24.80 +Other | | 0.000504 | | | 0.02 + +Nlocal: 750 ave 759 max 735 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 6230.5 ave 6256 max 6190 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 277008 ave 280943 max 271394 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 1108032 +Ave neighs/atom = 369.344 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/rerun/in.rdf.first b/examples/rerun/in.rdf.first index f9d1ecf55e9..a72eae975a6 100644 --- a/examples/rerun/in.rdf.first +++ b/examples/rerun/in.rdf.first @@ -27,7 +27,7 @@ neigh_modify delay 0 every 20 check no fix 1 all nve -dump 1 all custom 100 lj.dump id type x y z +dump 1 all custom 100 lj.dump id type x y z vx vy vz compute myRDF all rdf 50 cutoff 2.5 fix 2 all ave/time 100 10 1000 c_myRDF[*] file rdf.first mode vector diff --git a/examples/snap/coupling_coefficients.yace b/examples/snap/coupling_coefficients.yace new file mode 100644 index 00000000000..3701c25adce --- /dev/null +++ b/examples/snap/coupling_coefficients.yace @@ -0,0 +1,382 @@ +elements: [Cl, Na] +E0: [0.000000, 0.000000] +deltaSplineBins: 0.001000 +embeddings: + 0: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250} + 1: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250} +bonds: + [0, 0]: {nradmax: 8, lmax: 2, nradbasemax: 8, radbasename: ChebExpCos, radparameters: [0.003], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0]], [[0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0]], [[0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 0.003, rcut: 3.5, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.0, inner_cutoff_type: distance} + [0, 1]: {nradmax: 8, lmax: 2, nradbasemax: 8, radbasename: ChebExpCos, radparameters: [0.005], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0]], [[0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0]], [[0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 0.005, rcut: 4.0, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.0, inner_cutoff_type: distance} + [1, 0]: {nradmax: 8, lmax: 2, nradbasemax: 8, radbasename: ChebExpCos, radparameters: [0.005], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0]], [[0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0]], [[0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 0.005, rcut: 4.0, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.0, inner_cutoff_type: distance} + [1, 1]: {nradmax: 8, lmax: 2, nradbasemax: 8, radbasename: ChebExpCos, radparameters: [0.008], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0]], [[0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0]], [[0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 0.008, rcut: 4.5, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.0, inner_cutoff_type: distance} +functions: + 0: + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: 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0, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [0, 1, 0, 0], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [0, 1, 0, 1], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [1, 0, 1, 1], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [1, 1, 0, 0], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [1, 1, 1, 0], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, 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1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 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{mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [3], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [4], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [5], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [6], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [7], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [8], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 1], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [1, 1], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 1], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [1, 1], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 1], ns: [2, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 1], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [1, 1], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 1, rank: 2, ndensity: 1, 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0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.23904572186687872, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.11952286093343936, 0.11952286093343938, -0.2927700218845599, 0.23904572186687872, 0.11952286093343936, -0.23904572186687875, 0.11952286093343936, 0.23904572186687872, -0.2927700218845599, 0.11952286093343938, 0.11952286093343936, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.23904572186687872]} + - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.23904572186687872, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.11952286093343936, 0.11952286093343938, -0.2927700218845599, 0.23904572186687872, 0.11952286093343936, 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mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [0, 0, 0, 0], ms_combs: [0, 0, 0, 0], ctildes: [1.0]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 3, mus: [0, 1, 0, 0], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 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1, 1], ns: [1, 1, 1, 1], ls: [0, 0, 1, 1], ms_combs: [0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, 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0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 0, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} + - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]} diff --git a/examples/snap/coupling_coefficients_grid.yace b/examples/snap/coupling_coefficients_grid.yace new file mode 100644 index 00000000000..e878e962375 --- /dev/null +++ b/examples/snap/coupling_coefficients_grid.yace @@ -0,0 +1,183 @@ +elements: [Cl, Na, G] +E0: [0.000000, 0.000000, 0.000000] +deltaSplineBins: 0.001000 +embeddings: + 0: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250} + 1: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250} + 2: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250} +bonds: + [0, 0]: {nradmax: 6, lmax: 2, nradbasemax: 6, radbasename: ChebExpCos, radparameters: [0.238], radcoefficients: [[[1, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0], [0, 0, 1, 0, 0, 0], [0, 0, 1, 0, 0, 0]], [[0, 0, 0, 1, 0, 0], [0, 0, 0, 1, 0, 0], [0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 0.238, rcut: 4.75, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.0, inner_cutoff_type: distance} + [0, 1]: {nradmax: 6, lmax: 2, nradbasemax: 6, radbasename: ChebExpCos, radparameters: [0.28], radcoefficients: [[[1, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0], [0, 0, 1, 0, 0, 0], [0, 0, 1, 0, 0, 0]], [[0, 0, 0, 1, 0, 0], [0, 0, 0, 1, 0, 0], [0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 0.28, rcut: 5.6, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.0, inner_cutoff_type: distance} + [0, 2]: {nradmax: 6, lmax: 2, nradbasemax: 6, radbasename: ChebExpCos, radparameters: [0.262], radcoefficients: [[[1, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0], [0, 0, 1, 0, 0, 0], [0, 0, 1, 0, 0, 0]], [[0, 0, 0, 1, 0, 0], [0, 0, 0, 1, 0, 0], [0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 0.262, rcut: 5.23, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.0, inner_cutoff_type: distance} + [1, 0]: {nradmax: 6, lmax: 2, nradbasemax: 6, radbasename: ChebExpCos, radparameters: [0.28], radcoefficients: [[[1, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0], [0, 0, 1, 0, 0, 0], [0, 0, 1, 0, 0, 0]], [[0, 0, 0, 1, 0, 0], [0, 0, 0, 1, 0, 0], [0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 0.28, rcut: 5.6, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.0, inner_cutoff_type: distance} + [1, 1]: {nradmax: 6, lmax: 2, nradbasemax: 6, radbasename: ChebExpCos, radparameters: [0.306], radcoefficients: [[[1, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0], [0, 0, 1, 0, 0, 0], [0, 0, 1, 0, 0, 0]], [[0, 0, 0, 1, 0, 0], [0, 0, 0, 1, 0, 0], [0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 0.306, rcut: 6.12, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.0, inner_cutoff_type: distance} + [1, 2]: {nradmax: 6, lmax: 2, nradbasemax: 6, radbasename: ChebExpCos, radparameters: [0.315], radcoefficients: [[[1, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0], [0, 0, 1, 0, 0, 0], [0, 0, 1, 0, 0, 0]], [[0, 0, 0, 1, 0, 0], [0, 0, 0, 1, 0, 0], [0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 0.315, rcut: 6.3, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.0, inner_cutoff_type: distance} + [2, 0]: {nradmax: 6, lmax: 2, nradbasemax: 6, radbasename: ChebExpCos, radparameters: [0.262], radcoefficients: [[[1, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0], [0, 0, 1, 0, 0, 0], [0, 0, 1, 0, 0, 0]], [[0, 0, 0, 1, 0, 0], [0, 0, 0, 1, 0, 0], [0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 0.262, rcut: 5.23, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.0, inner_cutoff_type: distance} + [2, 1]: {nradmax: 6, lmax: 2, nradbasemax: 6, radbasename: ChebExpCos, radparameters: [0.315], radcoefficients: [[[1, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0], [0, 0, 1, 0, 0, 0], [0, 0, 1, 0, 0, 0]], [[0, 0, 0, 1, 0, 0], [0, 0, 0, 1, 0, 0], [0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 0.315, rcut: 6.3, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.0, inner_cutoff_type: distance} + [2, 2]: {nradmax: 6, lmax: 2, nradbasemax: 6, radbasename: ChebExpCos, radparameters: [0.286], radcoefficients: [[[1, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0], [0, 0, 1, 0, 0, 0], [0, 0, 1, 0, 0, 0]], [[0, 0, 0, 1, 0, 0], [0, 0, 0, 1, 0, 0], [0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 0.286, rcut: 5.71, dcut: 0.01, rcut_in: 0.0, dcut_in: 0.0, inner_cutoff_type: distance} +functions: + 0: + - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]} + 1: + - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]} + 2: + - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [3], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [4], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [5], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [6], ls: [0], ms_combs: [0], ctildes: [1.0]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 1], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [1, 1], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 1], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [1, 1], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 1], ns: [2, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 1], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [1, 1], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 1], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 1, 1], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [1, 1, 1], ns: [1, 1, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 1], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 1, 1], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [1, 1, 1], ns: [1, 1, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 1], ns: [1, 2, 1], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 0], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 0, 1], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 1, 1], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [1, 1, 1], ns: [1, 2, 2], ls: [0, 0, 0], ms_combs: [0, 0, 0], ctildes: [1.0]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 1, mus: [0, 1, 1], 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1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.23904572186687872, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.11952286093343936, 0.11952286093343938, -0.2927700218845599, 0.23904572186687872, 0.11952286093343936, -0.23904572186687875, 0.11952286093343936, 0.23904572186687872, -0.2927700218845599, 0.11952286093343938, 0.11952286093343936, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.23904572186687872]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.23904572186687872, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.11952286093343936, 0.11952286093343938, -0.2927700218845599, 0.23904572186687872, 0.11952286093343936, -0.23904572186687875, 0.11952286093343936, 0.23904572186687872, -0.2927700218845599, 0.11952286093343938, 0.11952286093343936, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.23904572186687872]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.23904572186687872, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.11952286093343936, 0.11952286093343938, -0.2927700218845599, 0.23904572186687872, 0.11952286093343936, -0.23904572186687875, 0.11952286093343936, 0.23904572186687872, -0.2927700218845599, 0.11952286093343938, 0.11952286093343936, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.23904572186687872]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.23904572186687872, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.11952286093343936, 0.11952286093343938, -0.2927700218845599, 0.23904572186687872, 0.11952286093343936, -0.23904572186687875, 0.11952286093343936, 0.23904572186687872, -0.2927700218845599, 0.11952286093343938, 0.11952286093343936, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.23904572186687872]} + - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.23904572186687872, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.11952286093343936, 0.11952286093343938, -0.2927700218845599, 0.23904572186687872, 0.11952286093343936, -0.23904572186687875, 0.11952286093343936, 0.23904572186687872, -0.2927700218845599, 0.11952286093343938, 0.11952286093343936, -0.2927700218845599, 0.23904572186687875, -0.2927700218845599, 0.23904572186687872]} diff --git a/examples/snap/in.grid.ace b/examples/snap/in.grid.ace new file mode 100644 index 00000000000..3ddd5549d03 --- /dev/null +++ b/examples/snap/in.grid.ace @@ -0,0 +1,83 @@ +# Demonstrate calculation of SNAP bispectrum descriptors on a grid + +# CORRECTNESS: The two atom positions coincide with two of +# the gridpoints, so c_b[2][1-5] should match c_mygrid[8][4-8]. +# The same is true for compute grid/local c_mygridlocal[8][4-11]. +# Local arrays can not be access directly in the script, +# but they are printed out to file dump.blocal + +variable nrep index 1 +variable a index 3.316 +variable ngrid index 2 + +units metal +atom_modify map hash + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice custom $a & + a1 1 0 0 & + a2 0 1 0 & + a3 0 0 1 & + basis 0 0 0 & + basis 0.5 0.5 0.5 + +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box basis 1 1 + +mass 1 35.453 +#mass 2 22.989769 + +# define atom compute and grid compute + +group acegroup type 1 +variable rcutfac equal 4.67637 + +variable ace_options string "coupling_coefficients.yace" + + +# build zero potential to satisfy compute sna/atom + +pair_style zero ${rcutfac} +pair_coeff * * + +# define atom and grid computes + +compute bace all pace ${ace_options} 1 0 +compute mygrid all pace/grid grid ${ngrid} ${ngrid} ${ngrid} ${ace_options} ugridtype 0 +compute mygridlocal all pace/grid/local grid ${ngrid} ${ngrid} ${ngrid} ${ace_options} ugridtype 0 +fix bace all ave/time 1 1 1 c_bace[*] file desc_out.dat mode vector + +# define output + +variable B5atom equal c_bace[2][5] +variable B5grid equal c_mygrid[8][8] + +variable rmse_global equal "sqrt( & + (c_mygrid[8][1] - x[2])^2 + & + (c_mygrid[8][2] - y[2])^2 + & + (c_mygrid[8][3] - z[2])^2 + & + (c_mygrid[8][4] - c_bace[2][1])^2 + & + (c_mygrid[8][5] - c_bace[2][2])^2 + & + (c_mygrid[8][6] - c_bace[2][3])^2 + & + (c_mygrid[8][7] - c_bace[2][4])^2 + & + (c_mygrid[8][8] - c_bace[2][5])^2 & + )" + +thermo_style custom step v_B5atom v_B5grid v_rmse_global + +# this is the only way to view the local grid + +dump 1 all local 1000 dump.blocal c_mygridlocal[*] + +# run + +run 0 + diff --git a/examples/snap/in.grid.ace.constrained b/examples/snap/in.grid.ace.constrained new file mode 100644 index 00000000000..2f13d8ac1b5 --- /dev/null +++ b/examples/snap/in.grid.ace.constrained @@ -0,0 +1,74 @@ +# Demonstrate calculation of SNAP bispectrum descriptors on a grid + +# CORRECTNESS: The two atom positions coincide with two of +# the gridpoints, so c_b[2][1-5] should match c_mygrid[8][4-8]. +# The same is true for compute grid/local c_mygridlocal[8][4-11]. +# Local arrays can not be access directly in the script, +# but they are printed out to file dump.blocal + +variable nrep index 1 +variable a index 3.316 +variable ngrid index 2 + +units metal +atom_modify map hash + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice custom $a & + a1 1 0 0 & + a2 0 1 0 & + a3 0 0 1 & + basis 0 0 0 & + basis 0.5 0.5 0.5 + +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 1 box +create_atoms 1 box basis 1 1 + +mass 1 35.453 +#mass 2 22.989769 + +# define atom compute and grid compute + +group acegroup type 1 +variable rcutfac equal 6.31 + +variable ace_options string "coupling_coefficients_grid.yace" + + +# build zero potential to satisfy compute sna/atom + +pair_style zero ${rcutfac} +pair_coeff * * + +# define atom and grid computes + +compute bace all pace ${ace_options} 1 0 +# NOTE that grid computes here have the unique grid type flag `ugridtype` to "true" +# When paired with the correct coupling coefficient file, the grid will not mix atoms +# and grid points in the evaluation of descriptors. +compute mygrid all pace/grid grid ${ngrid} ${ngrid} ${ngrid} ${ace_options} ugridtype 1 +compute mygridlocal all pace/grid/local grid ${ngrid} ${ngrid} ${ngrid} ${ace_options} ugridtype 1 +fix bace all ave/time 1 1 1 c_bace[*] file desc_out.dat mode vector + +# define output + +variable B5grid equal c_mygrid[8][8] + +thermo_style custom step v_B5grid + +# this is the only way to view the local grid + +dump 1 all local 1000 dump.blocal c_mygridlocal[*] + +# run + +run 0 + diff --git a/examples/snap/log.24May24.grid.ace.constrained.g++.1 b/examples/snap/log.24May24.grid.ace.constrained.g++.1 new file mode 100644 index 00000000000..92c285e620f --- /dev/null +++ b/examples/snap/log.24May24.grid.ace.constrained.g++.1 @@ -0,0 +1,65 @@ +LAMMPS (15 Jun 2023 - Development - a1d61051c7-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +Lattice spacing in x,y,z = 3.316 3.316 3.316 +Created orthogonal box = (0 0 0) to (3.316 3.316 3.316) + 1 by 1 by 1 MPI processor grid +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (3.316 3.316 3.316) + create_atoms CPU = 0.000 seconds +2 atoms in group acegroup +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +WARNING: More than one compute pace (src/ML-PACE/compute_pace.cpp:135) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.31 + ghost atom cutoff = 8.31 + binsize = 4.155, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + (2) compute pace, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 4.539 | 4.539 | 4.539 Mbytes + Step v_B5grid + 0 4.9831587 +Loop time of 2.124e-06 on 1 procs for 0 steps with 2 atoms + +188.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.124e-06 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 557 ave 557 max 557 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 136 ave 136 max 136 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 272 ave 272 max 272 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 272 +Ave neighs/atom = 136 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/snap/log.24May24.grid.ace.constrained.g++.4 b/examples/snap/log.24May24.grid.ace.constrained.g++.4 new file mode 100644 index 00000000000..df185eb41ce --- /dev/null +++ b/examples/snap/log.24May24.grid.ace.constrained.g++.4 @@ -0,0 +1,66 @@ +LAMMPS (15 Jun 2023 - Development - a1d61051c7-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +Lattice spacing in x,y,z = 3.316 3.316 3.316 +Created orthogonal box = (0 0 0) to (3.316 3.316 3.316) + 1 by 2 by 2 MPI processor grid +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (3.316 3.316 3.316) + create_atoms CPU = 0.001 seconds +2 atoms in group acegroup +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +WARNING: More than one compute pace (src/ML-PACE/compute_pace.cpp:135) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.31 + ghost atom cutoff = 8.31 + binsize = 4.155, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + (2) compute pace, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.578 | 4.579 Mbytes + Step v_B5grid + 0 4.9831587 +Loop time of 5.6725e-06 on 4 procs for 0 steps with 2 atoms + +70.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 5.673e-06 | | |100.00 + +Nlocal: 0.5 ave 1 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 467.5 ave 468 max 467 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 34 ave 78 max 0 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +FullNghs: 68 ave 136 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 272 +Ave neighs/atom = 136 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/snap/log.9May24.grid.ace.g++.1 b/examples/snap/log.9May24.grid.ace.g++.1 new file mode 100644 index 00000000000..45ac8a38fd6 --- /dev/null +++ b/examples/snap/log.9May24.grid.ace.g++.1 @@ -0,0 +1,66 @@ +LAMMPS (15 Jun 2023 - Development - 1c9d62543b-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +Lattice spacing in x,y,z = 3.316 3.316 3.316 +Created orthogonal box = (0 0 0) to (3.316 3.316 3.316) + 1 by 1 by 1 MPI processor grid +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (3.316 3.316 3.316) + create_atoms CPU = 0.000 seconds +2 atoms in group acegroup +potential file name (not local): coupling_coefficients.yace +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +WARNING: More than one compute pace (src/ML-PACE/compute_pace.cpp:135) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.67637 + ghost atom cutoff = 6.67637 + binsize = 3.338185, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + (2) compute pace, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 73.21 | 73.21 | 73.21 Mbytes + Step v_B5atom v_B5grid v_rmse_global + 0 0.37264346 0.37264346 1.3877788e-17 +Loop time of 1.445e-06 on 1 procs for 0 steps with 2 atoms + +207.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.445e-06 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 339 ave 339 max 339 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 64 ave 64 max 64 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 128 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/snap/log.9May24.grid.ace.g++.4 b/examples/snap/log.9May24.grid.ace.g++.4 new file mode 100644 index 00000000000..9e9bd7f3d76 --- /dev/null +++ b/examples/snap/log.9May24.grid.ace.g++.4 @@ -0,0 +1,70 @@ +LAMMPS (15 Jun 2023 - Development - 1c9d62543b-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +Lattice spacing in x,y,z = 3.316 3.316 3.316 +Created orthogonal box = (0 0 0) to (3.316 3.316 3.316) + 1 by 2 by 2 MPI processor grid +Created 2 atoms + using lattice units in orthogonal box = (0 0 0) to (3.316 3.316 3.316) + create_atoms CPU = 0.001 seconds +2 atoms in group acegroup +potential file name (not local): coupling_coefficients.yace +potential file name (not local): coupling_coefficients.yace +potential file name (not local): coupling_coefficients.yace +potential file name (not local): coupling_coefficients.yace +WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +WARNING: More than one compute pace (src/ML-PACE/compute_pace.cpp:135) +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.67637 + ghost atom cutoff = 6.67637 + binsize = 3.338185, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard + (2) compute pace, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 73.23 | 73.23 | 73.23 Mbytes + Step v_B5atom v_B5grid v_rmse_global + 0 0.37264346 0.37264346 5.5511151e-17 +Loop time of 4.885e-06 on 4 procs for 0 steps with 2 atoms + +51.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 4.885e-06 | | |100.00 + +Nlocal: 0.5 ave 1 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 274.5 ave 275 max 274 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 16 ave 40 max 0 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +FullNghs: 32 ave 64 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 128 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/fortran/lammps.f90 b/fortran/lammps.f90 index 552b3dfad3e..6d55eb4fc00 100644 --- a/fortran/lammps.f90 +++ b/fortran/lammps.f90 @@ -74,7 +74,9 @@ MODULE LIBLAMMPS LMP_VAR_EQUAL = 0, & ! equal-style variables (and compatible) LMP_VAR_ATOM = 1, & ! atom-style variables LMP_VAR_VECTOR = 2, & ! vector variables - LMP_VAR_STRING = 3 ! string variables (everything else) + LMP_VAR_STRING = 3, & ! string variables (everything else) + LMP_NEIGH_HALF = 0, & ! request (default) half neighbor list + LMP_NEIGH_FULL = 1 ! request full neighbor list ! Constants we set once (in the constructor) and never need to check again INTEGER(c_int), SAVE :: SIZE_TAGINT, SIZE_BIGINT, SIZE_IMAGEINT @@ -127,6 +129,16 @@ MODULE LIBLAMMPS PROCEDURE :: set_string_variable => lmp_set_string_variable PROCEDURE :: set_internal_variable => lmp_set_internal_variable PROCEDURE :: eval => lmp_eval + + PROCEDURE :: clearstep_compute => lmp_clearstep_compute + PROCEDURE, PRIVATE :: lmp_addstep_compute_smallint + PROCEDURE, PRIVATE :: lmp_addstep_compute_bigint + GENERIC :: addstep_compute => lmp_addstep_compute_smallint, lmp_addstep_compute_bigint + PROCEDURE, PRIVATE :: lmp_addstep_compute_all_smallint + PROCEDURE, PRIVATE :: lmp_addstep_compute_all_bigint + GENERIC :: addstep_compute_all => lmp_addstep_compute_all_smallint, & + lmp_addstep_compute_all_bigint + PROCEDURE, PRIVATE :: lmp_gather_atoms_int PROCEDURE, PRIVATE :: lmp_gather_atoms_double GENERIC :: gather_atoms => lmp_gather_atoms_int, & @@ -185,10 +197,13 @@ MODULE LIBLAMMPS PROCEDURE, PRIVATE :: lmp_create_atoms_bigbig GENERIC :: create_atoms => lmp_create_atoms_int, & lmp_create_atoms_bigbig - PROCEDURE :: find_pair_neighlist => lmp_find_pair_neighlist - PROCEDURE :: find_fix_neighlist => lmp_find_fix_neighlist - PROCEDURE :: find_compute_neighlist => lmp_find_compute_neighlist - PROCEDURE :: neighlist_num_elements => lmp_neighlist_num_elements + PROCEDURE :: create_molecule => lmp_create_molecule + + PROCEDURE :: find_pair_neighlist => lmp_find_pair_neighlist + PROCEDURE :: find_fix_neighlist => lmp_find_fix_neighlist + PROCEDURE :: find_compute_neighlist => lmp_find_compute_neighlist + PROCEDURE :: request_single_neighlist => lmp_request_single_neighlist + PROCEDURE :: neighlist_num_elements => lmp_neighlist_num_elements PROCEDURE :: neighlist_element_neighbors => lmp_neighlist_element_neighbors PROCEDURE :: version => lmp_version PROCEDURE, NOPASS :: get_os_info => lmp_get_os_info @@ -238,6 +253,7 @@ MODULE LIBLAMMPS PROCEDURE :: force_timeout => lmp_force_timeout PROCEDURE :: has_error => lmp_has_error PROCEDURE :: get_last_error_message => lmp_get_last_error_message + PROCEDURE :: set_show_error => lmp_set_show_error END TYPE lammps INTERFACE lammps @@ -324,14 +340,6 @@ MODULE LIBLAMMPS ! Interface templates for fix external callbacks ABSTRACT INTERFACE - SUBROUTINE external_callback_smallsmall(caller, timestep, ids, x, fexternal) - IMPORT :: c_int, c_double - CLASS(*), INTENT(INOUT) :: caller - INTEGER(c_int), INTENT(IN) :: timestep - INTEGER(c_int), DIMENSION(:), INTENT(IN) :: ids - REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x - REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: fexternal - END SUBROUTINE external_callback_smallsmall SUBROUTINE external_callback_smallbig(caller, timestep, ids, x, fexternal) IMPORT :: c_int, c_double, c_int64_t CLASS(*), INTENT(INOUT) :: caller @@ -353,8 +361,6 @@ END SUBROUTINE external_callback_bigbig ! Derived type for fix external callback data TYPE fix_external_data CHARACTER(LEN=:), ALLOCATABLE :: id - PROCEDURE(external_callback_smallsmall), NOPASS, POINTER :: & - callback_smallsmall => NULL() PROCEDURE(external_callback_smallbig), NOPASS, POINTER :: & callback_smallbig => NULL() PROCEDURE(external_callback_bigbig), NOPASS, POINTER :: & @@ -404,6 +410,12 @@ END SUBROUTINE lammps_mpi_finalize SUBROUTINE lammps_kokkos_finalize() BIND(C) END SUBROUTINE lammps_kokkos_finalize + SUBROUTINE lammps_python_finalize() BIND(C) + END SUBROUTINE lammps_python_finalize + + SUBROUTINE lammps_plugin_finalize() BIND(C) + END SUBROUTINE lammps_plugin_finalize + SUBROUTINE lammps_error(handle, error_type, error_text) BIND(C) IMPORT :: c_ptr, c_int IMPLICIT NONE @@ -626,6 +638,24 @@ FUNCTION lammps_eval(handle, expr) BIND(C) REAL(c_double) :: lammps_eval END FUNCTION lammps_eval + SUBROUTINE lammps_clearstep_compute(handle) BIND(C) + IMPORT :: c_ptr + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle + END SUBROUTINE lammps_clearstep_compute + + SUBROUTINE lammps_addstep_compute(handle, step) BIND(C) + IMPORT :: c_ptr + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, step + END SUBROUTINE lammps_addstep_compute + + SUBROUTINE lammps_addstep_compute_all(handle, step) BIND(C) + IMPORT :: c_ptr + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, step + END SUBROUTINE lammps_addstep_compute_all + SUBROUTINE lammps_gather_atoms(handle, name, TYPE, count, DATA) BIND(C) IMPORT :: c_int, c_ptr IMPLICIT NONE @@ -734,6 +764,12 @@ FUNCTION lammps_create_atoms(handle, n, id, type, x, v, image, bexpand) & INTEGER(c_int) :: lammps_create_atoms END FUNCTION lammps_create_atoms + SUBROUTINE lammps_create_molecule(handle, id, jsonstr) BIND(C) + IMPORT :: c_ptr + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, id, jsonstr + END SUBROUTINE lammps_create_molecule + FUNCTION lammps_find_pair_neighlist(handle, style, exact, nsub, reqid) & BIND(C) IMPORT :: c_ptr, c_int @@ -759,6 +795,15 @@ FUNCTION lammps_find_compute_neighlist(handle, id, reqid) BIND(C) INTEGER(c_int) :: lammps_find_compute_neighlist END FUNCTION lammps_find_compute_neighlist + FUNCTION lammps_request_single_neighlist(handle, id, flags, cutoff) BIND(C) + IMPORT :: c_int, c_double, c_ptr + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle, id + INTEGER(c_int), VALUE :: flags + REAL(c_double), VALUE :: cutoff + INTEGER(c_int) :: lammps_request_single_neighlist + END FUNCTION lammps_request_single_neighlist + FUNCTION lammps_neighlist_num_elements(handle, idx) BIND(C) IMPORT :: c_ptr, c_int TYPE(c_ptr), VALUE :: handle @@ -1023,6 +1068,13 @@ INTEGER(c_int) FUNCTION lammps_get_last_error_message & INTEGER(c_int), VALUE :: buf_size END FUNCTION lammps_get_last_error_message + INTEGER(c_int) FUNCTION lammps_set_show_error(handle,flag) BIND(C) + IMPORT :: c_ptr, c_int + IMPLICIT NONE + TYPE(c_ptr), VALUE :: handle + INTEGER(c_int), VALUE :: flag + END FUNCTION lammps_set_show_error + !--------------------------------------------------------------------- ! Utility functions imported for convenience (not in library.h) !--------------------------------------------------------------------- @@ -1097,7 +1149,7 @@ TYPE(lammps) FUNCTION lmp_open(args, comm) SIZE_IMAGEINT = lmp_extract_setting(lmp_open, 'imageint') END FUNCTION lmp_open - ! Combined Fortran wrapper around lammps_close() and lammps_mpi_finalize() + ! Combined Fortran wrapper around lammps_close() and lammps_*_finalize() SUBROUTINE lmp_close(self, finalize) CLASS(lammps), INTENT(IN) :: self LOGICAL, INTENT(IN), OPTIONAL :: finalize @@ -1108,6 +1160,8 @@ SUBROUTINE lmp_close(self, finalize) IF (finalize) THEN CALL lammps_kokkos_finalize() CALL lammps_mpi_finalize() + CALL lammps_python_finalize() + CALL lammps_plugin_finalize() END IF END IF END SUBROUTINE lmp_close @@ -1846,6 +1900,80 @@ FUNCTION lmp_eval(self, expr) CALL lammps_free(Cexpr) END FUNCTION lmp_eval + ! equivalent subroutine to lammps_clearstep_compute + SUBROUTINE lmp_clearstep_compute(self) + CLASS(lammps), INTENT(IN) :: self + CALL lammps_clearstep_compute(self%handle) + END SUBROUTINE lmp_clearstep_compute + + ! equivalent subroutine to lammps_addstep_compute + SUBROUTINE lmp_addstep_compute_bigint(self, nextstep) + CLASS(lammps), INTENT(IN) :: self + INTEGER(kind=8), INTENT(IN) :: nextstep + INTEGER(c_int), TARGET :: smallstep + INTEGER(c_int64_t), TARGET :: bigstep + TYPE(c_ptr) :: ptrstep + IF (SIZE_BIGINT == 4_c_int) THEN + smallstep = INT(nextstep,kind=c_int) + ptrstep = C_LOC(smallstep) + ELSE + bigstep = nextstep + ptrstep = C_LOC(bigstep) + END IF + CALL lammps_addstep_compute(self%handle, ptrstep) + END SUBROUTINE lmp_addstep_compute_bigint + + ! equivalent subroutine to lammps_addstep_compute + SUBROUTINE lmp_addstep_compute_smallint(self, nextstep) + CLASS(lammps), INTENT(IN) :: self + INTEGER(kind=4), INTENT(IN) :: nextstep + INTEGER(c_int), TARGET :: smallstep + INTEGER(c_int64_t), TARGET :: bigstep + TYPE(c_ptr) :: ptrstep + IF (SIZE_BIGINT == 4_c_int) THEN + smallstep = nextstep + ptrstep = C_LOC(smallstep) + ELSE + bigstep = nextstep + ptrstep = C_LOC(bigstep) + END IF + CALL lammps_addstep_compute(self%handle, ptrstep) + END SUBROUTINE lmp_addstep_compute_smallint + + ! equivalent subroutine to lammps_addstep_compute_all + SUBROUTINE lmp_addstep_compute_all_bigint(self, nextstep) + CLASS(lammps), INTENT(IN) :: self + INTEGER(kind=8), INTENT(IN) :: nextstep + INTEGER(c_int), TARGET :: smallstep + INTEGER(c_int64_t), TARGET :: bigstep + TYPE(c_ptr) :: ptrstep + IF (SIZE_BIGINT == 4_c_int) THEN + smallstep = INT(nextstep,kind=c_int) + ptrstep = C_LOC(smallstep) + ELSE + bigstep = nextstep + ptrstep = C_LOC(bigstep) + END IF + CALL lammps_addstep_compute_all(self%handle, ptrstep) + END SUBROUTINE lmp_addstep_compute_all_bigint + + ! equivalent subroutine to lammps_addstep_compute_all + SUBROUTINE lmp_addstep_compute_all_smallint(self, nextstep) + CLASS(lammps), INTENT(IN) :: self + INTEGER(kind=4), INTENT(IN) :: nextstep + INTEGER(c_int), TARGET :: smallstep + INTEGER(c_int64_t), TARGET :: bigstep + TYPE(c_ptr) :: ptrstep + IF (SIZE_BIGINT == 4_c_int) THEN + smallstep = nextstep + ptrstep = C_LOC(smallstep) + ELSE + bigstep = nextstep + ptrstep = C_LOC(bigstep) + END IF + CALL lammps_addstep_compute_all(self%handle, ptrstep) + END SUBROUTINE lmp_addstep_compute_all_smallint + ! equivalent function to lammps_gather_atoms (for integers) SUBROUTINE lmp_gather_atoms_int(self, name, count, data) CLASS(lammps), INTENT(IN) :: self @@ -2160,7 +2288,7 @@ SUBROUTINE lmp_scatter_atoms_subset_double(self, name, ids, data) CALL lammps_free(Cname) END SUBROUTINE lmp_scatter_atoms_subset_double - ! equivalent function to lammps_gather_bonds (LAMMPS_SMALLSMALL or SMALLBIG) + ! equivalent function to lammps_gather_bonds (LAMMPS_SMALLBIG) SUBROUTINE lmp_gather_bonds_small(self, data) CLASS(lammps), INTENT(IN) :: self INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data @@ -2202,7 +2330,7 @@ SUBROUTINE lmp_gather_bonds_big(self, data) CALL lammps_gather_bonds(self%handle, Cdata) END SUBROUTINE lmp_gather_bonds_big - ! equivalent function to lammps_gather_angles (LAMMPS_SMALLSMALL or SMALLBIG) + ! equivalent function to lammps_gather_angles (LAMMPS_SMALLBIG) SUBROUTINE lmp_gather_angles_small(self, data) CLASS(lammps), INTENT(IN) :: self INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data @@ -2244,7 +2372,7 @@ SUBROUTINE lmp_gather_angles_big(self, data) CALL lammps_gather_angles(self%handle, Cdata) END SUBROUTINE lmp_gather_angles_big - ! equivalent function to lammps_gather_dihedrals (LAMMPS_SMALLSMALL or SMALLBIG) + ! equivalent function to lammps_gather_dihedrals (LAMMPS_SMALLBIG) SUBROUTINE lmp_gather_dihedrals_small(self, data) CLASS(lammps), INTENT(IN) :: self INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data @@ -2286,7 +2414,7 @@ SUBROUTINE lmp_gather_dihedrals_big(self, data) CALL lammps_gather_dihedrals(self%handle, Cdata) END SUBROUTINE lmp_gather_dihedrals_big - ! equivalent function to lammps_gather_impropers (LAMMPS_SMALLSMALL or SMALLBIG) + ! equivalent function to lammps_gather_impropers (LAMMPS_SMALLBIG) SUBROUTINE lmp_gather_impropers_small(self, data) CLASS(lammps), INTENT(IN) :: self INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET, INTENT(OUT) :: data @@ -2661,7 +2789,7 @@ SUBROUTINE lmp_create_atoms_int(self, id, type, x, v, image, bexpand) IF (tagint_size /= 4_c_int .AND. (PRESENT(id) .OR. PRESENT(image))) THEN CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, & 'Unable to create_atoms; your id/image array types are incompatible& - & with LAMMPS_SMALLBIG and LAMMPS_SMALLSMALL [Fortran/create_atoms]') + & with LAMMPS_SMALLBIG [Fortran/create_atoms]') END IF n = SIZE(type, KIND=c_int) IF (PRESENT(bexpand)) THEN @@ -2761,6 +2889,19 @@ SUBROUTINE lmp_create_atoms_bigbig(self, id, type, x, v, image, bexpand) END IF END SUBROUTINE lmp_create_atoms_bigbig + ! equivalent function to lammps_create_molecule + SUBROUTINE lmp_create_molecule(self, id, jsonstr) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id, jsonstr + TYPE(c_ptr) :: Cid, Cjsonstr + + Cid = f2c_string(id) + Cjsonstr = f2c_string(jsonstr) + CALL lammps_create_molecule(self%handle, Cid, Cjsonstr) + CALL lammps_free(Cid) + CALL lammps_free(Cjsonstr) + END SUBROUTINE lmp_create_molecule + ! equivalent function to lammps_find_pair_neighlist INTEGER(c_int) FUNCTION lmp_find_pair_neighlist(self, style, exact, nsub, & reqid) @@ -2842,6 +2983,36 @@ INTEGER(c_int) FUNCTION lmp_find_compute_neighlist(self, id, reqid) & CALL lammps_free(Cid) END FUNCTION lmp_find_compute_neighlist + ! equivalent function to lammps_request_single_neighlist + INTEGER(c_int) FUNCTION lmp_request_single_neighlist(self, id, flags, cutoff) RESULT(idx) + CLASS(lammps), INTENT(IN) :: self + CHARACTER(LEN=*), INTENT(IN) :: id + INTEGER(c_int), INTENT(IN), OPTIONAL :: flags + REAL(c_double), INTENT(IN), OPTIONAL :: cutoff + TYPE(c_ptr) :: Cid + INTEGER(c_int) :: Cflags + REAL(c_double) :: Ccutoff + + IF (PRESENT(flags)) THEN + Cflags = flags + ELSE + Cflags = LMP_NEIGH_HALF + END IF + IF (PRESENT(cutoff)) THEN + Ccutoff = cutoff + ELSE + Ccutoff = 1.0_c_double + END IF + + Cid = f2c_string(id) + idx = lammps_request_single_neighlist(self%handle, Cid, Cflags, Ccutoff) + IF (idx < 0) THEN + CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, & + 'neighbor list build failed [Fortran/request_single_neighlist]') + END IF + CALL lammps_free(Cid) + END FUNCTION lmp_request_single_neighlist + INTEGER(c_int) FUNCTION lmp_neighlist_num_elements(self, idx) RESULT(inum) CLASS(lammps), INTENT(IN) :: self INTEGER(c_int), INTENT(IN) :: idx @@ -3258,7 +3429,7 @@ TYPE(fix_external_data) FUNCTION construct_fix_external_data() construct_fix_external_data%id = ' ' END FUNCTION construct_fix_external_data - ! equivalent function to lammps_set_fix_external_callback for -DSMALLSMALL + ! equivalent function to lammps_set_fix_external_callback ! note that "caller" is wrapped into a fix_external_data derived type along ! with the fix id and the Fortran calling function. SUBROUTINE lmp_set_fix_external_callback(self, id, callback, caller) @@ -3292,11 +3463,7 @@ SUBROUTINE lmp_set_fix_external_callback(self, id, callback, caller) ext_data(this_fix)%id = id ext_data(this_fix)%lammps_instance => self - IF (SIZE_TAGINT == 4_c_int .AND. SIZE_BIGINT == 4_c_int) THEN - ! -DSMALLSMALL - c_callback = C_FUNLOC(callback_wrapper_smallsmall) - CALL set_fix_external_callback_smallsmall(this_fix, callback) - ELSE IF (SIZE_TAGINT == 8_c_int .AND. SIZE_BIGINT == 8_c_int) THEN + IF (SIZE_TAGINT == 8_c_int .AND. SIZE_BIGINT == 8_c_int) THEN ! -DBIGBIG c_callback = C_FUNLOC(callback_wrapper_bigbig) CALL set_fix_external_callback_bigbig(this_fix, callback) @@ -3318,12 +3485,6 @@ SUBROUTINE lmp_set_fix_external_callback(self, id, callback, caller) END SUBROUTINE lmp_set_fix_external_callback ! Wrappers to assign callback pointers with explicit interfaces - SUBROUTINE set_fix_external_callback_smallsmall(id, callback) - INTEGER, INTENT(IN) :: id - PROCEDURE(external_callback_smallsmall) :: callback - - ext_data(id)%callback_smallsmall => callback - END SUBROUTINE set_fix_external_callback_smallsmall SUBROUTINE set_fix_external_callback_smallbig(id, callback) INTEGER, INTENT(IN) :: id @@ -3348,9 +3509,7 @@ SUBROUTINE rebind_external_callback_data() DO i = 1, SIZE(ext_data) - 1 c_id = f2c_string(ext_data(i)%id) c_caller = C_LOC(ext_data(i)) - IF (SIZE_TAGINT == 4_c_int .AND. SIZE_BIGINT == 4_c_int) THEN - c_callback = C_FUNLOC(callback_wrapper_smallsmall) - ELSE IF (SIZE_TAGINT == 8_c_int .AND. SIZE_BIGINT == 8_c_int) THEN + IF (SIZE_TAGINT == 8_c_int .AND. SIZE_BIGINT == 8_c_int) THEN c_callback = C_FUNLOC(callback_wrapper_bigbig) ELSE c_callback = C_FUNLOC(callback_wrapper_smallbig) @@ -3362,34 +3521,6 @@ SUBROUTINE rebind_external_callback_data() END SUBROUTINE rebind_external_callback_data ! companions to lmp_set_fix_external_callback to change interface - SUBROUTINE callback_wrapper_smallsmall(caller, timestep, nlocal, ids, x, & - fexternal) BIND(C) - TYPE(c_ptr), INTENT(IN), VALUE :: caller - INTEGER(c_int), INTENT(IN), VALUE :: timestep - INTEGER(c_int), INTENT(IN), VALUE :: nlocal - TYPE(c_ptr), INTENT(IN), VALUE :: ids, x, fexternal - TYPE(c_ptr), DIMENSION(:), POINTER :: x0, f0 - INTEGER(c_int), DIMENSION(:), POINTER :: f_ids => NULL() - REAL(c_double), DIMENSION(:,:), POINTER :: f_x => NULL(), & - f_fexternal => NULL() - TYPE(fix_external_data), POINTER :: f_caller => NULL() - - CALL C_F_POINTER(ids, f_ids, [nlocal]) - CALL C_F_POINTER(x, x0, [nlocal]) - CALL C_F_POINTER(x0(1), f_x, [3, nlocal]) - CALL C_F_POINTER(fexternal, f0, [nlocal]) - CALL C_F_POINTER(f0(1), f_fexternal, [3, nlocal]) - IF (C_ASSOCIATED(caller)) THEN - CALL C_F_POINTER(caller, f_caller) - CALL f_caller%callback_smallsmall(f_caller%caller, timestep, f_ids, & - f_x, f_fexternal) - ELSE - CALL lmp_error(f_caller%lammps_instance, & - LMP_ERROR_ALL + LMP_ERROR_WORLD, & - 'Got null pointer from "caller"; this should never happen;& - & please report a bug') - END IF - END SUBROUTINE callback_wrapper_smallsmall SUBROUTINE callback_wrapper_smallbig(caller, timestep, nlocal, ids, x, & fexternal) BIND(C) @@ -3614,6 +3745,14 @@ SUBROUTINE lmp_get_last_error_message(self, buffer, status) END IF END SUBROUTINE lmp_get_last_error_message + ! equivalent function to lammps_set_show_error + INTEGER FUNCTION lmp_set_show_error(self, flag) + CLASS(lammps), INTENT(IN) :: self + INTEGER, INTENT(IN) :: flag + + lmp_set_show_error = lammps_set_show_error(self%handle, flag) + END FUNCTION lmp_set_show_error + ! ---------------------------------------------------------------------- ! functions to assign user-space pointers to LAMMPS data ! ---------------------------------------------------------------------- diff --git a/lib/atc/LammpsInterface.cpp b/lib/atc/LammpsInterface.cpp index 07b3ca6426b..3912961b9d7 100644 --- a/lib/atc/LammpsInterface.cpp +++ b/lib/atc/LammpsInterface.cpp @@ -561,7 +561,7 @@ bool LammpsInterface::region_bounds(const char * regionName, } void LammpsInterface::minimum_image(double & dx, double & dy, double & dz) const { - lammps_->domain->minimum_image(dx,dy,dz); + lammps_->domain->minimum_image(FLERR,dx,dy,dz); } void LammpsInterface::closest_image(const double * const xi, const double * const xj, double * const xjImage) const { diff --git a/lib/colvars/Makefile.common b/lib/colvars/Makefile.common index f0282b8caf9..9203f9d1586 100644 --- a/lib/colvars/Makefile.common +++ b/lib/colvars/Makefile.common @@ -32,6 +32,7 @@ COLVARS_SRCS = \ colvarbias_histogram_reweight_amd.cpp \ colvarbias_meta.cpp \ colvarbias_restraint.cpp \ + colvarbias_opes.cpp \ colvarcomp_alchlambda.cpp \ colvarcomp_angles.cpp \ colvarcomp_apath.cpp \ @@ -40,6 +41,7 @@ COLVARS_SRCS = \ colvarcomp_distances.cpp \ colvarcomp_gpath.cpp \ colvarcomp_neuralnetwork.cpp \ + colvarcomp_torchann.cpp \ colvarcomp_combination.cpp \ colvarcomp_protein.cpp \ colvarcomp_rotations.cpp \ diff --git a/lib/colvars/Makefile.deps b/lib/colvars/Makefile.deps index 61f0b1a3351..82d36e53c4c 100644 --- a/lib/colvars/Makefile.deps +++ b/lib/colvars/Makefile.deps @@ -52,6 +52,12 @@ $(COLVARS_OBJ_DIR)colvarbias_restraint.o: colvarbias_restraint.cpp \ colvarproxy_tcl.h colvarproxy_volmaps.h colvarvalue.h \ colvarbias_restraint.h colvarbias.h colvar.h colvarparse.h \ colvarparams.h colvardeps.h +$(COLVARS_OBJ_DIR)colvarbias_opes.o: colvarbias_opes.cpp \ + colvarmodule.h colvars_version.h colvarproxy.h colvartypes.h \ + ../../src/math_eigen_impl.h colvarproxy_io.h colvarproxy_system.h \ + colvarproxy_tcl.h colvarproxy_volmaps.h colvarvalue.h \ + colvarbias_opes.h colvarbias.h colvar.h colvarparse.h \ + colvarparams.h colvardeps.h $(COLVARS_OBJ_DIR)colvarcomp_alchlambda.o: colvarcomp_alchlambda.cpp \ colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \ ../../src/math_eigen_impl.h colvar.h colvarparse.h colvarparams.h \ @@ -101,6 +107,11 @@ $(COLVARS_OBJ_DIR)colvarcomp_neuralnetwork.o: \ colvarproxy.h colvarproxy_io.h colvarproxy_system.h colvarproxy_tcl.h \ colvarproxy_volmaps.h colvar_geometricpath.h \ colvar_neuralnetworkcompute.h +$(COLVARS_OBJ_DIR)colvarcomp_torchann.o: \ + colvarcomp_torchann.cpp colvarmodule.h colvars_version.h \ + colvarvalue.h colvartypes.h colvarparse.h colvarparams.h colvar.h \ + colvardeps.h colvarcomp.h colvarcomp_torchann.h colvaratoms.h colvarproxy.h colvarproxy_io.h \ + colvarproxy_system.h colvarproxy_tcl.h $(COLVARS_OBJ_DIR)colvarcomp_combination.o: colvarcomp_combination.cpp \ colvarcomp.h colvarmodule.h colvars_version.h colvaratoms.h \ colvarproxy.h colvartypes.h ../../src/math_eigen_impl.h colvarproxy_io.h \ @@ -127,7 +138,7 @@ $(COLVARS_OBJ_DIR)colvarcomp_volmaps.o: colvarcomp_volmaps.cpp \ colvar_geometricpath.h $(COLVARS_OBJ_DIR)colvar.o: colvar.cpp colvarmodule.h colvars_version.h \ colvarvalue.h colvartypes.h ../../src/math_eigen_impl.h colvarparse.h \ - colvarparams.h colvarcomp.h colvaratoms.h colvarproxy.h colvarproxy_io.h \ + colvarparams.h colvarcomp.h colvarcomp_torchann.h colvaratoms.h colvarproxy.h colvarproxy_io.h \ colvarproxy_system.h colvarproxy_tcl.h colvarproxy_volmaps.h \ colvardeps.h colvar.h colvar_geometricpath.h colvarbias.h \ colvars_memstream.h @@ -152,7 +163,8 @@ $(COLVARS_OBJ_DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h \ colvarbias_histogram_reweight_amd.h colvarbias_meta.h colvarscript.h \ colvarscript_commands.h colvarscript_commands_colvar.h \ colvarscript_commands_bias.h colvaratoms.h colvarcomp.h \ - colvar_geometricpath.h colvars_memstream.h colvarmodule_refs.h + colvar_geometricpath.h colvars_memstream.h colvarmodule_refs.h \ + colvarbias_opes.h $(COLVARS_OBJ_DIR)colvarparams.o: colvarparams.cpp colvarmodule.h \ colvars_version.h colvarvalue.h colvartypes.h \ ../../src/math_eigen_impl.h colvarparams.h diff --git a/lib/colvars/colvar.cpp b/lib/colvars/colvar.cpp index 58eb87fd0ed..136aa2afd58 100644 --- a/lib/colvars/colvar.cpp +++ b/lib/colvars/colvar.cpp @@ -21,6 +21,7 @@ #include "colvarbias.h" #include "colvars_memstream.h" +#include "colvarcomp_torchann.h" std::map> colvar::global_cvc_map = std::map>(); @@ -95,6 +96,12 @@ int colvar::init(std::string const &conf) if (error_code != COLVARS_OK) { return cvm::get_error(); } +#else + if (key_lookup(conf, "customFunction")) { + return cvm::error( + "Error: customFunction keyword is used, but the Lepton library is not available.\n", + COLVARS_NOT_IMPLEMENTED); + } #endif // Setup colvar as scripted function of components @@ -175,12 +182,6 @@ int colvar::init(std::string const &conf) set_enabled(f_cv_scalar, (value().type() == colvarvalue::type_scalar)); - // If using scripted biases, any colvar may receive bias forces - // and will need its gradient - if (cvm::scripted_forces()) { - enable(f_cv_gradient); - } - // check for linear combinations { bool lin = !(is_enabled(f_cv_scripted) || is_enabled(f_cv_custom_function)); @@ -311,9 +312,27 @@ int colvar::init(std::string const &conf) // Detect if we have a single component that is an alchemical lambda if (is_enabled(f_cv_single_cvc) && cvcs[0]->function_type() == "alchLambda") { enable(f_cv_external); + + static_cast(cvcs[0].get())->init_alchemy(time_step_factor); + } + + // If using scripted biases, any colvar may receive bias forces + if (cvm::scripted_forces()) { + enable(f_cv_apply_force); } error_code |= init_extended_Lagrangian(conf); + + // when total atomic forces are obtained from the previous time step, + // we cannot (currently) have colvar values and projected total forces for the same timestep + // (that would require anticipating the total force request by one timestep) + // i.e. the combination of f_cv_total_force_calc and f_cv_multiple_ts requires f_cv_total_force_current_step + // Because f_cv_total_force_current_step is static, we can hard-code this, once other features are set + // that is f_cv_external and f_cv_extended_Lagrangian + if (!is_enabled(f_cv_total_force_current_step)) { + exclude_feature_self(f_cv_multiple_ts, f_cv_total_force_calc); + } + error_code |= init_output_flags(conf); // Now that the children are defined we can solve dependencies @@ -495,8 +514,6 @@ int colvar::init_grid_parameters(std::string const &conf) { int error_code = COLVARS_OK; - colvarmodule *cv = cvm::main(); - cvm::real default_width = width; if (!key_already_set("width")) { @@ -522,34 +539,68 @@ int colvar::init_grid_parameters(std::string const &conf) if (is_enabled(f_cv_scalar)) { - if (is_enabled(f_cv_single_cvc)) { - // Get the default boundaries from the component + // Record the CVC's intrinsic boundaries, and set them as default values for the user's choice + colvarvalue cvc_lower_boundary, cvc_upper_boundary; + + if (is_enabled(f_cv_single_cvc)) { // Get the intrinsic boundaries of the CVC + if (cvcs[0]->is_enabled(f_cvc_lower_boundary)) { enable(f_cv_lower_boundary); enable(f_cv_hard_lower_boundary); - lower_boundary = + lower_boundary = cvc_lower_boundary = *(reinterpret_cast(cvcs[0]->get_param_ptr("lowerBoundary"))); } + if (cvcs[0]->is_enabled(f_cvc_upper_boundary)) { enable(f_cv_upper_boundary); enable(f_cv_hard_upper_boundary); - upper_boundary = - *(reinterpret_cast(cvcs[0]->get_param_ptr("upperBoundary"))); + upper_boundary = cvc_upper_boundary = + *(reinterpret_cast(cvcs[0]->get_param_ptr("upperBoundary"))); } } if (get_keyval(conf, "lowerBoundary", lower_boundary, lower_boundary)) { enable(f_cv_lower_boundary); - // Because this is the user's choice, we cannot assume it is a true - // physical boundary - disable(f_cv_hard_lower_boundary); + if (is_enabled(f_cv_single_cvc) && is_enabled(f_cv_hard_lower_boundary)) { + if (cvm::sqrt(dist2(lower_boundary, cvc_lower_boundary))/width > colvar_boundaries_tol) { + // The user choice is different from the CVC's default + disable(f_cv_hard_lower_boundary); + } + } } if (get_keyval(conf, "upperBoundary", upper_boundary, upper_boundary)) { enable(f_cv_upper_boundary); - disable(f_cv_hard_upper_boundary); + if (is_enabled(f_cv_single_cvc) && is_enabled(f_cv_hard_upper_boundary)) { + if (cvm::sqrt(dist2(upper_boundary, cvc_upper_boundary))/width > colvar_boundaries_tol) { + disable(f_cv_hard_upper_boundary); + } + } } + get_keyval_feature(this, conf, "hardLowerBoundary", f_cv_hard_lower_boundary, + is_enabled(f_cv_hard_lower_boundary)); + + get_keyval_feature(this, conf, "hardUpperBoundary", f_cv_hard_upper_boundary, + is_enabled(f_cv_hard_upper_boundary)); + + get_keyval(conf, "expandBoundaries", expand_boundaries, expand_boundaries); + + error_code |= parse_legacy_wall_params(conf); + error_code |= check_grid_parameters(); + } + + return error_code; +} + + +int colvar::parse_legacy_wall_params(std::string const &conf) +{ + int error_code = COLVARS_OK; + colvarmodule *cv = cvm::main(); + + if (is_enabled(f_cv_scalar)) { + // Parse legacy wall options and set up a harmonicWalls bias if needed cvm::real lower_wall_k = 0.0, upper_wall_k = 0.0; cvm::real lower_wall = 0.0, upper_wall = 0.0; @@ -603,13 +654,14 @@ harmonicWalls {\n\ } } - get_keyval_feature(this, conf, "hardLowerBoundary", f_cv_hard_lower_boundary, - is_enabled(f_cv_hard_lower_boundary)); + return error_code; +} + - get_keyval_feature(this, conf, "hardUpperBoundary", f_cv_hard_upper_boundary, - is_enabled(f_cv_hard_upper_boundary)); +int colvar::check_grid_parameters() +{ + int error_code = COLVARS_OK; - // consistency checks for boundaries and walls if (is_enabled(f_cv_lower_boundary) && is_enabled(f_cv_upper_boundary)) { if (lower_boundary >= upper_boundary) { error_code |= cvm::error("Error: the upper boundary, "+ @@ -620,7 +672,6 @@ harmonicWalls {\n\ } } - get_keyval(conf, "expandBoundaries", expand_boundaries, expand_boundaries); if (expand_boundaries && periodic_boundaries()) { error_code |= cvm::error("Error: trying to expand boundaries that already " "cover a whole period of a periodic colvar.\n", @@ -654,14 +705,15 @@ int colvar::init_extended_Lagrangian(std::string const &conf) x_ext.type(colvarvalue::type_notset); v_ext.type(value()); fr.type(value()); - const bool temp_provided = get_keyval(conf, "extendedTemp", temp, - proxy->target_temperature()); + const bool temp_provided = get_keyval(conf, "extendedTemp", temp, proxy->target_temperature()); if (is_enabled(f_cv_external)) { - // In the case of an "external" coordinate, there is no coupling potential: + // In the case of a driven external parameter in the back-end, there is no coupling potential: // only the fictitious mass is meaningful get_keyval(conf, "extendedMass", ext_mass); // Ensure that the computed restraint energy term is zero ext_force_k = 0.0; + // Then we need forces from the back-end + enable(f_cv_total_force_calc); } else { // Standard case of coupling to a geometric colvar if (temp <= 0.0) { // Then a finite temperature is required @@ -779,6 +831,7 @@ int colvar::init_components_type(const std::string& conf, const char* def_config &def_conf, &pos) ) { + cvm::increase_depth(); cvm::log("Initializing " "a new \""+std::string(def_config_key)+"\" component"+ (cvm::debug() ? ", with configuration:\n"+def_conf @@ -791,7 +844,6 @@ int colvar::init_components_type(const std::string& conf, const char* def_config } cvcs.push_back(std::shared_ptr(cvcp)); - cvm::increase_depth(); int error_code_this = cvcp->init(def_conf); if (error_code_this == COLVARS_OK) { // Checking for invalid keywords only if the parsing was successful, otherwise any @@ -851,12 +903,8 @@ void colvar::define_component_types() add_component_type("dipole angle", "dipoleAngle"); add_component_type("dihedral", "dihedral"); add_component_type("hydrogen bond", "hBond"); - - if (proxy->check_atom_name_selections_available() == COLVARS_OK) { - add_component_type("alpha helix", "alpha"); - add_component_type("dihedral principal component", "dihedralPC"); - } - + add_component_type("alpha helix", "alpha"); + add_component_type("dihedral principal component", "dihedralPC"); add_component_type("orientation", "orientation"); add_component_type("orientation angle", "orientationAngle"); add_component_type("orientation projection", "orientationProj"); @@ -888,6 +936,8 @@ void colvar::define_component_types() add_component_type("neural network CV for other CVs", "neuralNetwork"); + add_component_type("CV defined by PyTorch artifical neural network models", "torchANN"); + if (proxy->check_volmaps_available() == COLVARS_OK) { add_component_type("total value of atomic map", "mapTotal"); } @@ -1098,6 +1148,9 @@ int colvar::init_dependencies() { init_feature(f_cv_gradient, "gradient", f_type_dynamic); require_feature_children(f_cv_gradient, f_cvc_gradient); + init_feature(f_cv_apply_force, "apply_force", f_type_dynamic); + require_feature_alt(f_cv_apply_force, f_cv_gradient, f_cv_external); + init_feature(f_cv_collect_gradient, "collect_gradient", f_type_dynamic); require_feature_self(f_cv_collect_gradient, f_cv_gradient); require_feature_self(f_cv_collect_gradient, f_cv_scalar); @@ -1116,6 +1169,10 @@ int colvar::init_dependencies() { init_feature(f_cv_total_force, "total_force", f_type_dynamic); require_feature_alt(f_cv_total_force, f_cv_extended_Lagrangian, f_cv_total_force_calc); + // If this is active, the total force reported to biases (ABF / TI) is from the current step + // therefore it does not include Colvars biases -> it is a "system force" + init_feature(f_cv_total_force_current_step, "total_force_current_step", f_type_dynamic); + // Deps for explicit total force calculation init_feature(f_cv_total_force_calc, "total_force_calculation", f_type_dynamic); require_feature_self(f_cv_total_force_calc, f_cv_scalar); @@ -1134,13 +1191,15 @@ int colvar::init_dependencies() { init_feature(f_cv_extended_Lagrangian, "extended_Lagrangian", f_type_user); require_feature_self(f_cv_extended_Lagrangian, f_cv_scalar); - require_feature_self(f_cv_extended_Lagrangian, f_cv_gradient); + require_feature_self(f_cv_extended_Lagrangian, f_cv_apply_force); init_feature(f_cv_Langevin, "Langevin_dynamics", f_type_user); require_feature_self(f_cv_Langevin, f_cv_extended_Lagrangian); - init_feature(f_cv_external, "external", f_type_user); + init_feature(f_cv_external, "external_parameter", f_type_static); require_feature_self(f_cv_external, f_cv_single_cvc); + // External parameters always report the total force for current step + require_feature_self(f_cv_external, f_cv_total_force_current_step); init_feature(f_cv_single_cvc, "single_component", f_type_static); @@ -1201,10 +1260,7 @@ int colvar::init_dependencies() { init_feature(f_cv_linear, "linear", f_type_static); init_feature(f_cv_homogeneous, "homogeneous", f_type_static); - // because total forces are obtained from the previous time step, - // we cannot (currently) have colvar values and total forces for the same timestep init_feature(f_cv_multiple_ts, "multiple_timestep", f_type_static); - exclude_feature_self(f_cv_multiple_ts, f_cv_total_force_calc); // check that everything is initialized for (i = 0; i < colvardeps::f_cv_ntot; i++) { @@ -1225,6 +1281,10 @@ int colvar::init_dependencies() { feature_states[f_cv_fdiff_velocity].available = cvm::main()->proxy->simulation_running(); + // Some back-ends report current total forces for all colvars + if (cvm::main()->proxy->total_forces_same_step()) + enable(f_cv_total_force_current_step); + return COLVARS_OK; } @@ -1351,7 +1411,6 @@ int colvar::calc_cvcs(int first_cvc, size_t num_cvcs) cvm::log("Calculating colvar \""+this->name+"\", components "+ cvm::to_str(first_cvc)+" through "+cvm::to_str(first_cvc+num_cvcs)+".\n"); - colvarproxy *proxy = cvm::main()->proxy; int error_code = COLVARS_OK; error_code |= check_cvc_range(first_cvc, num_cvcs); @@ -1359,7 +1418,7 @@ int colvar::calc_cvcs(int first_cvc, size_t num_cvcs) return error_code; } - if ((cvm::step_relative() > 0) && (!proxy->total_forces_same_step())){ + if ((cvm::step_relative() > 0) && (!is_enabled(f_cv_total_force_current_step))){ // Use Jacobian derivative from previous timestep error_code |= calc_cvc_total_force(first_cvc, num_cvcs); } @@ -1367,7 +1426,7 @@ int colvar::calc_cvcs(int first_cvc, size_t num_cvcs) error_code |= calc_cvc_values(first_cvc, num_cvcs); error_code |= calc_cvc_gradients(first_cvc, num_cvcs); error_code |= calc_cvc_Jacobians(first_cvc, num_cvcs); - if (proxy->total_forces_same_step()){ + if (is_enabled(f_cv_total_force_current_step)){ // Use Jacobian derivative from this timestep error_code |= calc_cvc_total_force(first_cvc, num_cvcs); } @@ -1384,10 +1443,9 @@ int colvar::collect_cvc_data() if (cvm::debug()) cvm::log("Calculating colvar \""+this->name+"\"'s properties.\n"); - colvarproxy *proxy = cvm::main()->proxy; int error_code = COLVARS_OK; - if ((cvm::step_relative() > 0) && (!proxy->total_forces_same_step())){ + if ((cvm::step_relative() > 0) && (!is_enabled(f_cv_total_force_current_step))){ // Total force depends on Jacobian derivative from previous timestep // collect_cvc_total_forces() uses the previous value of jd error_code |= collect_cvc_total_forces(); @@ -1395,7 +1453,7 @@ int colvar::collect_cvc_data() error_code |= collect_cvc_values(); error_code |= collect_cvc_gradients(); error_code |= collect_cvc_Jacobians(); - if (proxy->total_forces_same_step()){ + if (is_enabled(f_cv_total_force_current_step)){ // Use Jacobian derivative from this timestep error_code |= collect_cvc_total_forces(); } @@ -1609,22 +1667,20 @@ int colvar::collect_cvc_total_forces() if (is_enabled(f_cv_total_force_calc)) { ft.reset(); - if (cvm::step_relative() > 0) { - // get from the cvcs the total forces from the PREVIOUS step - for (size_t i = 0; i < cvcs.size(); i++) { - if (!cvcs[i]->is_enabled()) continue; - if (cvm::debug()) - cvm::log("Colvar component no. "+cvm::to_str(i+1)+ - " within colvar \""+this->name+"\" has total force "+ - cvm::to_str((cvcs[i])->total_force(), - cvm::cv_width, cvm::cv_prec)+".\n"); - // linear combination is assumed - ft += (cvcs[i])->total_force() * (cvcs[i])->sup_coeff / active_cvc_square_norm; - } + for (size_t i = 0; i < cvcs.size(); i++) { + if (!cvcs[i]->is_enabled()) continue; + if (cvm::debug()) + cvm::log("Colvar component no. "+cvm::to_str(i+1)+ + " within colvar \""+this->name+"\" has total force "+ + cvm::to_str((cvcs[i])->total_force(), + cvm::cv_width, cvm::cv_prec)+".\n"); + // linear combination is assumed + ft += (cvcs[i])->total_force() * (cvcs[i])->sup_coeff / active_cvc_square_norm; } if (!(is_enabled(f_cv_hide_Jacobian) && is_enabled(f_cv_subtract_applied_force))) { - // add the Jacobian force to the total force, and don't apply any silent + // This is by far the most common case + // Add the Jacobian force to the total force, and don't apply any silent // correction internally: biases such as colvarbias_abf will handle it // If f_cv_hide_Jacobian is enabled, a force of -fj is present in ft due to the // Jacobian-compensating force @@ -1632,6 +1688,10 @@ int colvar::collect_cvc_total_forces() } } + if (is_enabled(f_cv_total_force_current_step)) { + // Report total force value without waiting for calc_colvar_properties() + ft_reported = ft; + } return COLVARS_OK; } @@ -1733,12 +1793,15 @@ int colvar::calc_colvar_properties() // But we report values at the beginning of the timestep (value at t=0 on the first timestep) x_reported = x_ext; v_reported = v_ext; - // the "total force" with the extended Lagrangian is - // calculated in update_forces_energy() below + // the "total force" for the extended Lagrangian is calculated in update_forces_energy() below + // A future improvement could compute a "system force" here, borrowing a part of update_extended_Lagrangian() + // this would change the behavior of eABF with respect to other biases + // by enabling f_cv_total_force_current_step, and reducing the total force to a system force + // giving the behavior of f_cv_subtract_applied_force - this is correct for WTM-eABF etc. } else { - if (is_enabled(f_cv_subtract_applied_force)) { + if (is_enabled(f_cv_subtract_applied_force) && !cvm::proxy->total_forces_same_step()) { // correct the total force only if it has been measured // TODO add a specific test instead of relying on sq norm if (ft.norm2() > 0.0) { @@ -1825,7 +1888,8 @@ void colvar::update_extended_Lagrangian() // Integrate with slow timestep (if time_step_factor != 1) cvm::real dt = cvm::dt() * cvm::real(time_step_factor); - colvarvalue f_ext(fr.type()); // force acting on the extended variable + // Force acting on the extended variable + colvarvalue f_ext(fr.type()); f_ext.reset(); if (is_enabled(f_cv_external)) { @@ -1834,13 +1898,13 @@ void colvar::update_extended_Lagrangian() f += fb_actual; } - // fr: bias force on extended variable (without harmonic spring), for output in trajectory - fr = f; - // External force has been scaled for an inner-timestep impulse (for the back-end integrator) // here we scale it back because this integrator uses only the outer (long) timestep f_ext = f / cvm::real(time_step_factor); + // fr: bias force on extended variable (without harmonic spring), for output in trajectory + fr = f_ext; + colvarvalue f_system(fr.type()); // force exterted by the system on the extended DOF if (is_enabled(f_cv_external)) { @@ -1863,14 +1927,18 @@ void colvar::update_extended_Lagrangian() } f_ext += f_system; - if (is_enabled(f_cv_subtract_applied_force)) { - // Report a "system" force without the biases on this colvar - // that is, just the spring force (or alchemical force) - ft_reported = f_system; - } else { - // The total force acting on the extended variable is f_ext - // This will be used in the next timestep - ft_reported = f_ext; + if ( ! is_enabled(f_cv_total_force_current_step)) { + if (is_enabled(f_cv_subtract_applied_force)) { + // Report a "system" force without the biases on this colvar + // that is, just the spring force (or alchemical force) + ft_reported = f_system; + } else { + // The total force acting on the extended variable is f_ext + // This will be used in the next timestep + ft_reported = f_ext; + } + // Since biases have already been updated, this ft_reported will only be + // communicated to biases at the next timestep } // backup in case we need to revert this integration timestep @@ -2184,12 +2252,10 @@ int colvar::set_cvc_param(std::string const ¶m_name, void const *new_value) bool colvar::periodic_boundaries(colvarvalue const &lb, colvarvalue const &ub) const { if (period > 0.0) { - if ( ((cvm::sqrt(this->dist2(lb, ub))) / this->width) - < 1.0E-10 ) { + if (((cvm::sqrt(this->dist2(lb, ub))) / this->width) < colvar_boundaries_tol) { return true; } } - return false; } @@ -2347,6 +2413,11 @@ int colvar::set_state_params(std::string const &conf) cvm::to_str(x)+"\n"); x_restart = x; after_restart = true; + // Externally driven cv (e.g. alchemical lambda) is imposed by restart value + if (is_enabled(f_cv_external) && is_enabled(f_cv_extended_Lagrangian)) { + // Request immediate sync of driven parameter to back-end code + cvcs[0]->set_value(x, true); + } } if (is_enabled(f_cv_extended_Lagrangian)) { @@ -2489,8 +2560,14 @@ std::string const colvar::get_state_params() const os << " name " << name << "\n" << " x " << std::setprecision(cvm::cv_prec) - << std::setw(cvm::cv_width) - << x << "\n"; + << std::setw(cvm::cv_width); + if (is_enabled(f_cv_external) && is_enabled(f_cv_extended_Lagrangian)) { + // For an external colvar, x is one timestep in the future after integration + // write x at beginning of timestep + os << x_reported << "\n"; + } else { + os << x << "\n"; + } if (is_enabled(f_cv_output_velocity)) { os << " v " diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h index 443e1e4bddc..1db313f416a 100644 --- a/lib/colvars/colvar.h +++ b/lib/colvars/colvar.h @@ -263,6 +263,12 @@ class colvar : public colvarparse, public colvardeps { /// Init defaults for grid options int init_grid_parameters(std::string const &conf); + /// Consistency check for the grid paramaters + int check_grid_parameters(); + + /// Read legacy wall keyword (these are biases now) + int parse_legacy_wall_params(std::string const &conf); + /// Init extended Lagrangian parameters int init_extended_Lagrangian(std::string const &conf); @@ -633,6 +639,7 @@ class colvar : public colvarparse, public colvardeps { class euler_psi; class euler_theta; class neuralNetwork; + class torchANN; class customColvar; // non-scalar components @@ -753,7 +760,7 @@ inline colvarvalue const & colvar::total_force() const inline void colvar::add_bias_force(colvarvalue const &force) { - check_enabled(f_cv_gradient, + check_enabled(f_cv_apply_force, std::string("applying a force to the variable \""+name+"\"")); if (cvm::debug()) { cvm::log("Adding biasing force "+cvm::to_str(force)+" to colvar \""+name+"\".\n"); @@ -778,4 +785,10 @@ inline void colvar::reset_bias_force() { fb_actual.reset(); } + +namespace { + // Tolerance parameter to decide when two boundaries coincide + constexpr cvm::real colvar_boundaries_tol = 1.0e-10; +} + #endif diff --git a/lib/colvars/colvar_rotation_derivative.h b/lib/colvars/colvar_rotation_derivative.h index 50f4f1aa97f..ceaf728c364 100644 --- a/lib/colvars/colvar_rotation_derivative.h +++ b/lib/colvars/colvar_rotation_derivative.h @@ -5,11 +5,21 @@ #include #include +#ifndef _noalias +#if defined(__INTEL_COMPILER) || (defined(__PGI) && !defined(__NVCOMPILER)) +#define _noalias restrict +#elif defined(__GNUC__) || defined(__INTEL_LLVM_COMPILER) || defined(__NVCOMPILER) +#define _noalias __restrict +#else +#define _noalias +#endif +#endif + /// \brief Helper function for loading the ia-th atom in the vector pos to x, y and z (C++11 SFINAE is used) template ::value, bool>::type = true> inline void read_atom_coord( size_t ia, const std::vector& pos, - cvm::real* x, cvm::real* y, cvm::real* z) { + cvm::real* _noalias x, cvm::real* _noalias y, cvm::real* _noalias z) { *x = pos[ia].x; *y = pos[ia].y; *z = pos[ia].z; @@ -18,7 +28,7 @@ inline void read_atom_coord( template ::value, bool>::type = true> inline void read_atom_coord( size_t ia, const std::vector& pos, - cvm::real* x, cvm::real* y, cvm::real* z) { + cvm::real* _noalias x, cvm::real* _noalias y, cvm::real* _noalias z) { *x = pos[ia].pos.x; *y = pos[ia].pos.y; *z = pos[ia].pos.z; @@ -26,9 +36,9 @@ inline void read_atom_coord( /// \brief Helper enum class for specifying options in rotation_derivative::prepare_derivative enum class rotation_derivative_dldq { - /// Require the derivative of the leading eigenvalue with respect to the atom coordinats + /// Require the derivative of the leading eigenvalue with respect to the atom coordinates use_dl = 1 << 0, - /// Require the derivative of the leading eigenvector with respect to the atom coordinats + /// Require the derivative of the leading eigenvector with respect to the atom coordinates use_dq = 1 << 1 }; @@ -327,12 +337,13 @@ struct rotation_derivative { * @param[out] dq0_out The output of derivative of Q * @param[out] ds_out The output of derivative of overlap matrix S */ + template void calc_derivative_impl( const cvm::rvector (&ds)[4][4], - cvm::rvector* const dl0_out, - cvm::vector1d* const dq0_out, - cvm::matrix2d* const ds_out) const { - if (ds_out != nullptr) { + cvm::rvector* _noalias const dl0_out, + cvm::vector1d* _noalias const dq0_out, + cvm::matrix2d* _noalias const ds_out) const { + if (use_ds) { // this code path is for debug_gradients, so not necessary to unroll the loop *ds_out = cvm::matrix2d(4, 4); for (int i = 0; i < 4; ++i) { @@ -341,7 +352,7 @@ struct rotation_derivative { } } } - if (dl0_out != nullptr) { + if (use_dl) { /* manually loop unrolling of the following loop: dl0_1.reset(); for (size_t i = 0; i < 4; i++) { @@ -367,7 +378,7 @@ struct rotation_derivative { tmp_Q0Q0[3][2] * ds[3][2] + tmp_Q0Q0[3][3] * ds[3][3]; } - if (dq0_out != nullptr) { + if (use_dq) { // we can skip this check if a fixed-size array is used if (dq0_out->size() != 4) dq0_out->resize(4); /* manually loop unrolling of the following loop: @@ -462,32 +473,21 @@ struct rotation_derivative { * @param[out] ds_1_out The output of derivative of overlap matrix S with * respect to ia-th atom of group 1 */ + template void calc_derivative_wrt_group1( - size_t ia, cvm::rvector* const dl0_1_out = nullptr, - cvm::vector1d* const dq0_1_out = nullptr, - cvm::matrix2d* const ds_1_out = nullptr) const { - if (dl0_1_out == nullptr && dq0_1_out == nullptr) return; + size_t ia, cvm::rvector* _noalias const dl0_1_out = nullptr, + cvm::vector1d* _noalias const dq0_1_out = nullptr, + cvm::matrix2d* _noalias const ds_1_out = nullptr) const { + // if (dl0_1_out == nullptr && dq0_1_out == nullptr) return; cvm::real a2x, a2y, a2z; // we can get rid of the helper function read_atom_coord if C++17 (constexpr) is available read_atom_coord(ia, m_pos2, &a2x, &a2y, &a2z); - cvm::rvector ds_1[4][4]; - ds_1[0][0].set( a2x, a2y, a2z); - ds_1[1][0].set( 0.0, a2z, -a2y); - ds_1[0][1] = ds_1[1][0]; - ds_1[2][0].set(-a2z, 0.0, a2x); - ds_1[0][2] = ds_1[2][0]; - ds_1[3][0].set( a2y, -a2x, 0.0); - ds_1[0][3] = ds_1[3][0]; - ds_1[1][1].set( a2x, -a2y, -a2z); - ds_1[2][1].set( a2y, a2x, 0.0); - ds_1[1][2] = ds_1[2][1]; - ds_1[3][1].set( a2z, 0.0, a2x); - ds_1[1][3] = ds_1[3][1]; - ds_1[2][2].set(-a2x, a2y, -a2z); - ds_1[3][2].set( 0.0, a2z, a2y); - ds_1[2][3] = ds_1[3][2]; - ds_1[3][3].set(-a2x, -a2y, a2z); - calc_derivative_impl(ds_1, dl0_1_out, dq0_1_out, ds_1_out); + const cvm::rvector ds_1[4][4] = { + {{ a2x, a2y, a2z}, { 0.0, a2z, -a2y}, {-a2z, 0.0, a2x}, { a2y, -a2x, 0.0}}, + {{ 0.0, a2z, -a2y}, { a2x, -a2y, -a2z}, { a2y, a2x, 0.0}, { a2z, 0.0, a2x}}, + {{-a2z, 0.0, a2x}, { a2y, a2x, 0.0}, {-a2x, a2y, -a2z}, { 0.0, a2z, a2y}}, + {{ a2y, -a2x, 0.0}, { a2z, 0.0, a2x}, { 0.0, a2z, a2y}, {-a2x, -a2y, a2z}}}; + calc_derivative_impl(ds_1, dl0_1_out, dq0_1_out, ds_1_out); } /*! @brief Calculate the derivatives of S, the leading eigenvalue L and * the leading eigenvector Q with respect to `m_pos2` @@ -499,32 +499,21 @@ struct rotation_derivative { * @param[out] ds_2_out The output of derivative of overlap matrix S with * respect to ia-th atom of group 2 */ + template void calc_derivative_wrt_group2( - size_t ia, cvm::rvector* const dl0_2_out = nullptr, - cvm::vector1d* const dq0_2_out = nullptr, - cvm::matrix2d* const ds_2_out = nullptr) const { - if (dl0_2_out == nullptr && dq0_2_out == nullptr) return; + size_t ia, cvm::rvector* _noalias const dl0_2_out = nullptr, + cvm::vector1d* _noalias const dq0_2_out = nullptr, + cvm::matrix2d* _noalias const ds_2_out = nullptr) const { + // if (dl0_2_out == nullptr && dq0_2_out == nullptr) return; cvm::real a1x, a1y, a1z; // we can get rid of the helper function read_atom_coord if C++17 (constexpr) is available read_atom_coord(ia, m_pos1, &a1x, &a1y, &a1z); - cvm::rvector ds_2[4][4]; - ds_2[0][0].set( a1x, a1y, a1z); - ds_2[1][0].set( 0.0, -a1z, a1y); - ds_2[0][1] = ds_2[1][0]; - ds_2[2][0].set( a1z, 0.0, -a1x); - ds_2[0][2] = ds_2[2][0]; - ds_2[3][0].set(-a1y, a1x, 0.0); - ds_2[0][3] = ds_2[3][0]; - ds_2[1][1].set( a1x, -a1y, -a1z); - ds_2[2][1].set( a1y, a1x, 0.0); - ds_2[1][2] = ds_2[2][1]; - ds_2[3][1].set( a1z, 0.0, a1x); - ds_2[1][3] = ds_2[3][1]; - ds_2[2][2].set(-a1x, a1y, -a1z); - ds_2[3][2].set( 0.0, a1z, a1y); - ds_2[2][3] = ds_2[3][2]; - ds_2[3][3].set(-a1x, -a1y, a1z); - calc_derivative_impl(ds_2, dl0_2_out, dq0_2_out, ds_2_out); + const cvm::rvector ds_2[4][4] = { + {{ a1x, a1y, a1z}, { 0.0, -a1z, a1y}, { a1z, 0.0, -a1x}, {-a1y, a1x, 0.0}}, + {{ 0.0, -a1z, a1y}, { a1x, -a1y, -a1z}, { a1y, a1x, 0.0}, { a1z, 0.0, a1x}}, + {{ a1z, 0.0, -a1x}, { a1y, a1x, 0.0}, {-a1x, a1y, -a1z}, { 0.0, a1z, a1y}}, + {{-a1y, a1x, 0.0}, { a1z, 0.0, a1x}, { 0.0, a1z, a1y}, {-a1x, -a1y, a1z}}}; + calc_derivative_impl(ds_2, dl0_2_out, dq0_2_out, ds_2_out); } }; @@ -585,10 +574,7 @@ void debug_gradients( cvm::real S_new_eigval[4]; cvm::real S_new_eigvec[4][4]; for (size_t ia = 0; ia < pos2.size(); ++ia) { - // cvm::real const &a1x = pos1[ia].x; - // cvm::real const &a1y = pos1[ia].y; - // cvm::real const &a1z = pos1[ia].z; - deriv.calc_derivative_wrt_group2(ia, &dl0_2, &dq0_2, &ds_2); + deriv.template calc_derivative_wrt_group2(ia, &dl0_2, &dq0_2, &ds_2); // make an infitesimal move along each cartesian coordinate of // this atom, and solve again the eigenvector problem for (size_t comp = 0; comp < 3; comp++) { diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp index e15b9301a12..054db505f3a 100644 --- a/lib/colvars/colvaratoms.cpp +++ b/lib/colvars/colvaratoms.cpp @@ -673,7 +673,7 @@ int cvm::atom_group::add_atom_numbers(std::string const &numbers_conf) } -int cvm::atom_group::add_index_group(std::string const &index_group_name) +int cvm::atom_group::add_index_group(std::string const &index_group_name, bool silent) { std::vector const &index_group_names = cvm::main()->index_group_names; @@ -687,7 +687,10 @@ int cvm::atom_group::add_index_group(std::string const &index_group_name) } if (i_group >= index_group_names.size()) { - return cvm::error("Error: could not find index group "+ + if (silent) + return COLVARS_INPUT_ERROR; + else + return cvm::error("Error: could not find index group "+ index_group_name+" among those already provided.\n", COLVARS_INPUT_ERROR); } @@ -1055,6 +1058,14 @@ void cvm::atom_group::calc_apply_roto_translation() } } + if (is_enabled(f_ag_fit_gradients) && !b_dummy) { + // Save the unrotated frame for fit gradients + pos_unrotated.resize(size()); + for (size_t i = 0; i < size(); ++i) { + pos_unrotated[i] = atoms[i].pos; + } + } + if (is_enabled(f_ag_rotate)) { // rotate the group (around the center of geometry if f_ag_center is // enabled, around the origin otherwise) @@ -1217,23 +1228,30 @@ void cvm::atom_group::calc_fit_gradients() if (cvm::debug()) cvm::log("Calculating fit gradients.\n"); + cvm::atom_group *group_for_fit = fitting_group ? fitting_group : this; + + auto accessor_main = [this](size_t i){return atoms[i].grad;}; + auto accessor_fitting = [&group_for_fit](size_t j, const cvm::rvector& grad){group_for_fit->fit_gradients[j] = grad;}; if (is_enabled(f_ag_center) && is_enabled(f_ag_rotate)) - calc_fit_gradients_impl(); + calc_fit_forces_impl(accessor_main, accessor_fitting); if (is_enabled(f_ag_center) && !is_enabled(f_ag_rotate)) - calc_fit_gradients_impl(); + calc_fit_forces_impl(accessor_main, accessor_fitting); if (!is_enabled(f_ag_center) && is_enabled(f_ag_rotate)) - calc_fit_gradients_impl(); + calc_fit_forces_impl(accessor_main, accessor_fitting); if (!is_enabled(f_ag_center) && !is_enabled(f_ag_rotate)) - calc_fit_gradients_impl(); + calc_fit_forces_impl(accessor_main, accessor_fitting); if (cvm::debug()) cvm::log("Done calculating fit gradients.\n"); } -template -void cvm::atom_group::calc_fit_gradients_impl() { - cvm::atom_group *group_for_fit = fitting_group ? fitting_group : this; +template +void cvm::atom_group::calc_fit_forces_impl( + main_force_accessor_T accessor_main, + fitting_force_accessor_T accessor_fitting) const { + const cvm::atom_group *group_for_fit = fitting_group ? fitting_group : this; // the center of geometry contribution to the gradients cvm::rvector atom_grad; // the rotation matrix contribution to the gradients @@ -1243,17 +1261,13 @@ void cvm::atom_group::calc_fit_gradients_impl() { cvm::vector1d dq0_1(4); // loop 1: iterate over the current atom group for (size_t i = 0; i < size(); i++) { - cvm::atom_pos pos_orig; if (B_ag_center) { - atom_grad += atoms[i].grad; - if (B_ag_rotate) pos_orig = rot_inv * (atoms[i].pos - ref_pos_cog); - } else { - if (B_ag_rotate) pos_orig = atoms[i].pos; + atom_grad += accessor_main(i); } if (B_ag_rotate) { // calculate \partial(R(q) \vec{x}_i)/\partial q) \cdot \partial\xi/\partial\vec{x}_i cvm::quaternion const dxdq = - rot.q.position_derivative_inner(pos_orig, atoms[i].grad); + rot.q.position_derivative_inner(pos_unrotated[i], accessor_main(i)); sum_dxdq[0] += dxdq[0]; sum_dxdq[1] += dxdq[1]; sum_dxdq[2] += dxdq[2]; @@ -1261,26 +1275,45 @@ void cvm::atom_group::calc_fit_gradients_impl() { } } if (B_ag_center) { - if (B_ag_rotate) atom_grad = rot.inverse().matrix() * atom_grad; + if (B_ag_rotate) atom_grad = rot_inv * atom_grad; atom_grad *= (-1.0)/(cvm::real(group_for_fit->size())); } // loop 2: iterate over the fitting group if (B_ag_rotate) rot_deriv->prepare_derivative(rotation_derivative_dldq::use_dq); for (size_t j = 0; j < group_for_fit->size(); j++) { + cvm::rvector fitting_force_grad{0, 0, 0}; if (B_ag_center) { - group_for_fit->fit_gradients[j] = atom_grad; + fitting_force_grad += atom_grad; } if (B_ag_rotate) { - rot_deriv->calc_derivative_wrt_group1(j, nullptr, &dq0_1); + rot_deriv->calc_derivative_wrt_group1(j, nullptr, &dq0_1); // multiply by {\partial q}/\partial\vec{x}_j and add it to the fit gradients - group_for_fit->fit_gradients[j] += sum_dxdq[0] * dq0_1[0] + - sum_dxdq[1] * dq0_1[1] + - sum_dxdq[2] * dq0_1[2] + - sum_dxdq[3] * dq0_1[3]; + fitting_force_grad += sum_dxdq[0] * dq0_1[0] + + sum_dxdq[1] * dq0_1[1] + + sum_dxdq[2] * dq0_1[2] + + sum_dxdq[3] * dq0_1[3]; + } + if (cvm::debug()) { + cvm::log(cvm::to_str(fitting_force_grad)); } + accessor_fitting(j, fitting_force_grad); } } +template +void cvm::atom_group::calc_fit_forces( + main_force_accessor_T accessor_main, + fitting_force_accessor_T accessor_fitting) const { + if (is_enabled(f_ag_center) && is_enabled(f_ag_rotate)) + calc_fit_forces_impl(accessor_main, accessor_fitting); + if (is_enabled(f_ag_center) && !is_enabled(f_ag_rotate)) + calc_fit_forces_impl(accessor_main, accessor_fitting); + if (!is_enabled(f_ag_center) && is_enabled(f_ag_rotate)) + calc_fit_forces_impl(accessor_main, accessor_fitting); + if (!is_enabled(f_ag_center) && !is_enabled(f_ag_rotate)) + calc_fit_forces_impl(accessor_main, accessor_fitting); +} + std::vector cvm::atom_group::positions() const { @@ -1452,17 +1485,72 @@ void cvm::atom_group::apply_force(cvm::rvector const &force) return; } - if (is_enabled(f_ag_rotate)) { + auto ag_force = get_group_force_object(); + for (size_t i = 0; i < size(); ++i) { + ag_force.add_atom_force(i, atoms[i].mass / total_mass * force); + } +} - const auto rot_inv = rot.inverse().matrix(); - for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) { - ai->apply_force(rot_inv * ((ai->mass/total_mass) * force)); +cvm::atom_group::group_force_object cvm::atom_group::get_group_force_object() { + return cvm::atom_group::group_force_object(this); +} + +cvm::atom_group::group_force_object::group_force_object(cvm::atom_group* ag): +m_ag(ag), m_group_for_fit(m_ag->fitting_group ? m_ag->fitting_group : m_ag), +m_has_fitting_force(m_ag->is_enabled(f_ag_center) || m_ag->is_enabled(f_ag_rotate)) { + if (m_has_fitting_force) { + if (m_ag->group_forces.size() != m_ag->size()) { + m_ag->group_forces.assign(m_ag->size(), 0); + } else { + std::fill(m_ag->group_forces.begin(), + m_ag->group_forces.end(), 0); } + } +} +cvm::atom_group::group_force_object::~group_force_object() { + if (m_has_fitting_force) { + apply_force_with_fitting_group(); + } +} + +void cvm::atom_group::group_force_object::add_atom_force(size_t i, const cvm::rvector& force) { + if (m_has_fitting_force) { + m_ag->group_forces[i] += force; } else { + // Apply the force directly if we don't use fitting + (*m_ag)[i].apply_force(force); + } +} - for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) { - ai->apply_force((ai->mass/total_mass) * force); +void cvm::atom_group::group_force_object::apply_force_with_fitting_group() { + const cvm::rmatrix rot_inv = m_ag->rot.inverse().matrix(); + if (cvm::debug()) { + cvm::log("Applying force on main group " + m_ag->name + ":\n"); + } + for (size_t ia = 0; ia < m_ag->size(); ++ia) { + const cvm::rvector f_ia = rot_inv * m_ag->group_forces[ia]; + (*m_ag)[ia].apply_force(f_ia); + if (cvm::debug()) { + cvm::log(cvm::to_str(f_ia)); + } + } + // Gradients are only available with scalar components, so for a scalar component, + // if f_ag_fit_gradients is disabled, then the forces on the fitting group is not + // computed. For a vector component, we can only know the forces on the fitting + // group, but checking this flag can mimic results that the users expect (if + // "enableFitGradients no" then there is no force on the fitting group). + if (!m_ag->b_dummy && m_ag->is_enabled(f_ag_fit_gradients)) { + auto accessor_main = [this](size_t i){return m_ag->group_forces[i];}; + auto accessor_fitting = [this](size_t j, const cvm::rvector& fitting_force){ + (*(m_group_for_fit))[j].apply_force(fitting_force); + }; + if (cvm::debug()) { + cvm::log("Applying force on the fitting group of main group" + m_ag->name + ":\n"); + } + m_ag->calc_fit_forces(accessor_main, accessor_fitting); + if (cvm::debug()) { + cvm::log("Done applying force on the fitting group of main group" + m_ag->name + ":\n"); } } } diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h index d16ca7bd567..528e849df08 100644 --- a/lib/colvars/colvaratoms.h +++ b/lib/colvars/colvaratoms.h @@ -194,7 +194,7 @@ class colvarmodule::atom_group int add_atom_numbers(std::string const &numbers_conf); int add_atoms_of_group(atom_group const * ag); - int add_index_group(std::string const &index_group_name); + int add_index_group(std::string const &index_group_name, bool silent = false); int add_atom_numbers_range(std::string const &range_conf); int add_atom_name_residue_range(std::string const &psf_segid, std::string const &range_conf); @@ -257,8 +257,63 @@ class colvarmodule::atom_group /// \brief Index in the colvarproxy arrays (if the group is scalable) int index; + /// \brief The temporary forces acting on the main group atoms. + /// Currently this is only used for calculating the fitting group forces for + /// non-scalar components. + std::vector group_forces; + public: + /*! @class group_force_object + * @brief A helper class for applying forces on an atom group in a way that + * is aware of the fitting group. NOTE: you are encouraged to use + * get_group_force_object() to get an instance of group_force_object + * instead of constructing directly. + */ + class group_force_object { + public: + /*! @brief Constructor of group_force_object + * @param ag The pointer to the atom group that forces will be applied on. + */ + group_force_object(cvm::atom_group* ag); + /*! @brief Destructor of group_force_object + */ + ~group_force_object(); + /*! @brief Apply force to atom i + * @param i The i-th of atom in the atom group. + * @param force The force being added to atom i. + * + * The function can be used as follows, + * @code + * // In your colvar::cvc::apply_force() loop of a component: + * auto ag_force = atoms->get_group_force_object(); + * for (ia = 0; ia < atoms->size(); ia++) { + * const cvm::rvector f = compute_force_on_atom_ia(); + * ag_force.add_atom_force(ia, f); + * } + * @endcode + * There are actually two scenarios under the hood: + * (i) If the atom group does not have a fitting group, then the force is + * added to atom i directly; + * (ii) If the atom group has a fitting group, the force on atom i will just + * be temporary stashed into ag->group_forces. At the end of the loop + * of apply_force(), the destructor ~group_force_object() will be called, + * which then call apply_force_with_fitting_group(). The forces on the + * main group will be rotated back by multiplying ag->group_forces with + * the inverse rotation. The forces on the fitting group (if + * enableFitGradients is on) will be calculated by calling + * calc_fit_forces. + */ + void add_atom_force(size_t i, const cvm::rvector& force); + private: + cvm::atom_group* m_ag; + cvm::atom_group* m_group_for_fit; + bool m_has_fitting_force; + void apply_force_with_fitting_group(); + }; + + group_force_object get_group_force_object(); + inline cvm::atom & operator [] (size_t const i) { return atoms[i]; @@ -423,6 +478,9 @@ class colvarmodule::atom_group /// \brief Center of geometry before any fitting cvm::atom_pos cog_orig; + /// \brief Unrotated atom positions for fit gradients + std::vector pos_unrotated; + public: /// \brief Return the center of geometry of the atomic positions @@ -497,15 +555,60 @@ class colvarmodule::atom_group /// \brief Calculate the derivatives of the fitting transformation void calc_fit_gradients(); -/*! @brief Actual implementation of `calc_fit_gradients`. The template is +/*! @brief Actual implementation of `calc_fit_gradients` and + * `calc_fit_forces`. The template is * used to avoid branching inside the loops in case that the CPU * branch prediction is broken (or further migration to GPU code). * @tparam B_ag_center Centered the reference to origin? This should follow * the value of `is_enabled(f_ag_center)`. * @tparam B_ag_rotate Calculate the optimal rotation? This should follow * the value of `is_enabled(f_ag_rotate)`. + * @tparam main_force_accessor_T The type of accessor of the main + * group forces or gradients acting on the rotated frame. + * @tparam fitting_force_accessor_T The type of accessor of the fitting group + * forces or gradients. + * @param accessor_main The accessor of the main group forces or gradients. + * accessor_main(i) should return the i-th force or gradient of the + * rotated main group. + * @param accessor_fitting The accessor of the fitting group forces or gradients. + * accessor_fitting(j, v) should store/apply the j-th atom gradient or + * force in the fitting group. + * + * This function is used to (i) project the gradients of CV with respect to + * rotated main group atoms to fitting group atoms, or (ii) project the forces + * on rotated main group atoms to fitting group atoms, by the following two steps + * (using the goal (ii) for example): + * (1) Loop over the positions of main group atoms and call cvm::quaternion::position_derivative_inner + * to project the forces on rotated main group atoms to the forces on quaternion. + * (2) Loop over the positions of fitting group atoms, compute the gradients of + * \f$\mathbf{q}\f$ with respect to the position of each atom, and then multiply + * that with the force on \f$\mathbf{q}\f$ (chain rule). + */ + template + void calc_fit_forces_impl( + main_force_accessor_T accessor_main, + fitting_force_accessor_T accessor_fitting) const; + +/*! @brief Calculate or apply the fitting group forces from the main group forces. + * @tparam main_force_accessor_T The type of accessor of the main + * group forces or gradients. + * @tparam fitting_force_accessor_T The type of accessor of the fitting group + * forces or gradients. + * @param accessor_main The accessor of the main group forces or gradients. + * accessor_main(i) should return the i-th force or gradient of the + * main group. + * @param accessor_fitting The accessor of the fitting group forces or gradients. + * accessor_fitting(j, v) should store/apply the j-th atom gradient or + * force in the fitting group. + * + * This function just dispatches the parameters to calc_fit_forces_impl that really + * performs the calculations. */ - template void calc_fit_gradients_impl(); + template + void calc_fit_forces( + main_force_accessor_T accessor_main, + fitting_force_accessor_T accessor_fitting) const; /// \brief Derivatives of the fitting transformation std::vector fit_gradients; diff --git a/lib/colvars/colvarbias.cpp b/lib/colvars/colvarbias.cpp index fdffdc17940..43b54d672f2 100644 --- a/lib/colvars/colvarbias.cpp +++ b/lib/colvars/colvarbias.cpp @@ -93,6 +93,8 @@ int colvarbias::init(std::string const &conf) cvm::log("Reinitializing bias \""+name+"\".\n"); } + feature_states[f_cvb_step_zero_data].available = true; + colvar_values.resize(num_variables()); for (i = 0; i < num_variables(); i++) { colvar_values[i].type(colvars[i]->value().type()); @@ -157,7 +159,7 @@ int colvarbias::init_dependencies() { init_feature(f_cvb_step_zero_data, "step_zero_data", f_type_user); init_feature(f_cvb_apply_force, "apply_force", f_type_user); - require_feature_children(f_cvb_apply_force, f_cv_gradient); + require_feature_children(f_cvb_apply_force, f_cv_apply_force); init_feature(f_cvb_bypass_ext_lagrangian, "bypass_extended_Lagrangian_coordinates", f_type_user); @@ -199,6 +201,8 @@ int colvarbias::init_dependencies() { init_feature(f_cvb_extended, "Bias on extended-Lagrangian variables", f_type_static); + init_feature(f_cvb_smp, "smp_computation", f_type_user); + // check that everything is initialized for (i = 0; i < colvardeps::f_cvb_ntot; i++) { if (is_not_set(i)) { @@ -221,8 +225,9 @@ int colvarbias::init_dependencies() { // The feature f_cvb_bypass_ext_lagrangian is only implemented by some derived classes // (initially, harmonicWalls) feature_states[f_cvb_bypass_ext_lagrangian].available = false; - // disabled by default; can be changed by derived classes that implement it - feature_states[f_cvb_bypass_ext_lagrangian].enabled = false; + + // Most biases cannot currently be processed in parallel over threads + feature_states[f_cvb_smp].available = false; return COLVARS_OK; } @@ -704,7 +709,7 @@ int colvarbias::read_state_string(char const *buffer) std::ostream &colvarbias::write_state_data_key(std::ostream &os, std::string const &key, - bool header) + bool header) const { os << (header ? "\n" : "") << key << (header ? "\n" : " "); return os; @@ -712,7 +717,7 @@ std::ostream &colvarbias::write_state_data_key(std::ostream &os, std::string con cvm::memory_stream &colvarbias::write_state_data_key(cvm::memory_stream &os, std::string const &key, - bool /* header */) + bool /* header */) const { os << std::string(key); return os; @@ -792,6 +797,8 @@ int colvarbias_ti::init(std::string const &conf) { int error_code = COLVARS_OK; + key_lookup(conf, "grid", &grid_conf); + get_keyval_feature(this, conf, "writeTISamples", f_cvb_write_ti_samples, is_enabled(f_cvb_write_ti_samples)); @@ -800,18 +807,16 @@ int colvarbias_ti::init(std::string const &conf) f_cvb_write_ti_pmf, is_enabled(f_cvb_write_ti_pmf)); + if (is_enabled(f_cvb_write_ti_pmf)) { + enable(f_cvb_write_ti_samples); + } + if ((num_variables() > 1) && is_enabled(f_cvb_write_ti_pmf)) { return cvm::error("Error: only 1-dimensional PMFs can be written " "on the fly.\n" "Consider using writeTISamples instead and " "post-processing the sampled free-energy gradients.\n", COLVARS_NOT_IMPLEMENTED); - } else { - error_code |= init_grids(); - } - - if (is_enabled(f_cvb_write_ti_pmf)) { - enable(f_cvb_write_ti_samples); } if (is_enabled(f_cvb_calc_ti_samples)) { @@ -831,6 +836,8 @@ int colvarbias_ti::init(std::string const &conf) } } + error_code |= colvarbias_ti::init_grids(); + if (is_enabled(f_cvb_write_ti_pmf) || is_enabled(f_cvb_write_ti_samples)) { cvm::main()->cite_feature("Internal-forces free energy estimator"); } @@ -844,16 +851,15 @@ int colvarbias_ti::init_grids() if (is_enabled(f_cvb_calc_ti_samples)) { if (!ti_avg_forces) { ti_bin.resize(num_variables()); + ti_bin.assign(ti_bin.size(), -1); ti_system_forces.resize(num_variables()); for (size_t icv = 0; icv < num_variables(); icv++) { ti_system_forces[icv].type(variables(icv)->value()); ti_system_forces[icv].is_derivative(); ti_system_forces[icv].reset(); } - ti_avg_forces.reset(new colvar_grid_gradient(colvars)); - ti_count.reset(new colvar_grid_count(colvars)); - ti_avg_forces->samples = ti_count; - ti_count->has_parent_data = true; + ti_count.reset(new colvar_grid_count(colvars, grid_conf)); + ti_avg_forces.reset(new colvar_grid_gradient(colvars, ti_count)); } } @@ -884,8 +890,12 @@ int colvarbias_ti::update_system_forces(std::vector const size_t i; - if (proxy->total_forces_same_step()) { - for (i = 0; i < num_variables(); i++) { + if (cvm::debug()) { + cvm::log("TI bin for bias \"" + name + "\" = " + cvm::to_str(ti_bin) + ".\n"); + } + + for (i = 0; i < num_variables(); i++) { + if (variables(i)->is_enabled(f_cv_total_force_current_step)) { ti_bin[i] = ti_avg_forces->current_bin_scalar(i); } } @@ -894,8 +904,10 @@ int colvarbias_ti::update_system_forces(std::vector const if ((cvm::step_relative() > 0) || proxy->total_forces_same_step()) { if (ti_avg_forces->index_ok(ti_bin)) { for (i = 0; i < num_variables(); i++) { - if (variables(i)->is_enabled(f_cv_subtract_applied_force)) { + if (variables(i)->is_enabled(f_cv_subtract_applied_force) || + (cvm::proxy->total_forces_same_step() && !variables(i)->is_enabled(f_cv_external))) { // this colvar is already subtracting all applied forces + // or the "total force" is really a system force at current step ti_system_forces[i] = variables(i)->total_force(); } else { ti_system_forces[i] = variables(i)->total_force() - @@ -904,14 +916,17 @@ int colvarbias_ti::update_system_forces(std::vector const } } if (cvm::step_relative() > 0 || is_enabled(f_cvb_step_zero_data)) { + if (cvm::debug()) { + cvm::log("Accumulating TI forces for bias \"" + name + "\".\n"); + } ti_avg_forces->acc_value(ti_bin, ti_system_forces); } } } - if (!proxy->total_forces_same_step()) { - // Set the index for use in the next iteration, when total forces come in - for (i = 0; i < num_variables(); i++) { + for (i = 0; i < num_variables(); i++) { + if (!variables(i)->is_enabled(f_cv_total_force_current_step)) { + // Set the index for use in the next iteration, when total forces come in ti_bin[i] = ti_avg_forces->current_bin_scalar(i); } } diff --git a/lib/colvars/colvarbias.h b/lib/colvars/colvarbias.h index 03f93f4315c..35438752a15 100644 --- a/lib/colvars/colvarbias.h +++ b/lib/colvars/colvarbias.h @@ -174,14 +174,14 @@ class colvarbias /// \param[in,out] os Output stream /// \param[in] key Keyword labeling the header block /// \param[in] header Whether this is the header of a multi-line segment vs a single line - std::ostream &write_state_data_key(std::ostream &os, std::string const &key, bool header = true); + std::ostream &write_state_data_key(std::ostream &os, std::string const &key, bool header = true) const; /// Write a keyword header for a data sequence to an unformatted stream /// \param[in,out] os Output stream /// \param[in] key Keyword labeling the header block /// \param[in] header Ignored cvm::memory_stream &write_state_data_key(cvm::memory_stream &os, std::string const &key, - bool header = true); + bool header = true) const; private: @@ -358,6 +358,9 @@ class colvarbias_ti : public virtual colvarbias { /// \brief Forces exerted from the system to the associated variables std::vector ti_system_forces; + /// Grid configuration parameters (also used by grids in derived classes) + std::string grid_conf; + /// Averaged system forces std::shared_ptr ti_avg_forces; diff --git a/lib/colvars/colvarbias_abf.cpp b/lib/colvars/colvarbias_abf.cpp index 63276508632..b01e9de8530 100644 --- a/lib/colvars/colvarbias_abf.cpp +++ b/lib/colvars/colvarbias_abf.cpp @@ -87,24 +87,25 @@ int colvarbias_abf::init(std::string const &conf) get_keyval(conf, "shared", shared_on, false); if (shared_on) { cvm::main()->cite_feature("Multiple-walker ABF implementation"); - if ((proxy->replica_enabled() != COLVARS_OK) || - (proxy->num_replicas() <= 1)) { - return cvm::error("Error: shared ABF requires more than one replica.", - COLVARS_INPUT_ERROR); - } - cvm::log("shared ABF will be applied among "+ - cvm::to_str(proxy->num_replicas()) + " replicas.\n"); + cvm::main()->cite_feature("Updated multiple-walker ABF implementation"); + + + // Cannot check this here because the replica communicator is obtained later + // in Gromacs + + // if ((proxy->check_replicas_enabled() != COLVARS_OK) || + // (proxy->num_replicas() <= 1)) { + // return cvm::error("Error: shared ABF requires more than one replica.", + // COLVARS_INPUT_ERROR); + // } + // cvm::log("shared ABF will be applied among "+ + // cvm::to_str(proxy->num_replicas()) + " replicas.\n"); // If shared_freq is not set, we default to output_freq get_keyval(conf, "sharedFreq", shared_freq, output_freq); if ( shared_freq && output_freq % shared_freq ) { return cvm::error("Error: outputFreq must be a multiple of sharedFreq.\n"); } - - // Allocate these at init time if possible - local_samples.reset(new colvar_grid_count(colvars)); - local_gradients.reset(new colvar_grid_gradient(colvars, local_samples)); - local_pmf.reset(new integrate_potential(colvars, local_gradients)); } // ************* checking the associated colvars ******************* @@ -124,10 +125,17 @@ int colvarbias_abf::init(std::string const &conf) colvars[i]->enable(f_cv_hide_Jacobian); } - // If any colvar is extended-system, we need to collect the extended - // system gradient - if (colvars[i]->is_enabled(f_cv_extended_Lagrangian)) + // If any colvar is extended-system (restrained, not driven external param), we are running eABF + if (colvars[i]->is_enabled(f_cv_extended_Lagrangian) + && !colvars[i]->is_enabled(f_cv_external)) { enable(f_cvb_extended); + } + + if (!colvars[i]->is_enabled(f_cv_total_force_current_step)) { + // If any colvar does not have current-step total force, then + // we can't do step 0 data + provide(f_cvb_step_zero_data, false); + } // Cannot mix and match coarse time steps with ABF because it gives // wrong total force averages - total force needs to be averaged over @@ -181,12 +189,23 @@ int colvarbias_abf::init(std::string const &conf) cvm::log("Allocating count and free energy gradient grids.\n"); } - samples.reset(new colvar_grid_count(colvars)); - gradients.reset(new colvar_grid_gradient(colvars, samples)); + { + /// Optional custom configuration string for grid parameters + std::string grid_conf; + key_lookup(conf, "grid", &grid_conf); + + samples.reset(new colvar_grid_count(colvars, grid_conf)); + } + gradients.reset(new colvar_grid_gradient(colvars, samples)); // Also use samples as template for sizes gradients->full_samples = full_samples; gradients->min_samples = min_samples; + if (shared_on) { + local_samples.reset(new colvar_grid_count(colvars, samples)); + local_gradients.reset(new colvar_grid_gradient(colvars, local_samples)); + } + // Data for eABF z-based estimator if (is_enabled(f_cvb_extended)) { get_keyval(conf, "CZARestimator", b_CZAR_estimator, true); @@ -198,11 +217,11 @@ int colvarbias_abf::init(std::string const &conf) colvarparse::parse_silent); z_bin.assign(num_variables(), 0); - z_samples.reset(new colvar_grid_count(colvars)); + z_samples.reset(new colvar_grid_count(colvars, samples)); z_samples->request_actual_value(); z_gradients.reset(new colvar_grid_gradient(colvars, z_samples)); z_gradients->request_actual_value(); - czar_gradients.reset(new colvar_grid_gradient(colvars)); + czar_gradients.reset(new colvar_grid_gradient(colvars, nullptr, samples)); } get_keyval(conf, "integrate", b_integrate, num_variables() <= 3); // Integrate for output if d<=3 @@ -216,6 +235,9 @@ int colvarbias_abf::init(std::string const &conf) if (b_CZAR_estimator) { czar_pmf.reset(new integrate_potential(colvars, czar_gradients)); } + if (shared_on) { + local_pmf.reset(new integrate_potential(colvars, local_gradients)); + } // Parameters for integrating initial (and final) gradient data get_keyval(conf, "integrateMaxIterations", integrate_iterations, 10000, colvarparse::parse_silent); get_keyval(conf, "integrateTol", integrate_tol, 1e-6, colvarparse::parse_silent); @@ -228,9 +250,9 @@ int colvarbias_abf::init(std::string const &conf) if (b_CZAR_estimator && shared_on && cvm::main()->proxy->replica_index() == 0) { // The pointers below are used for outputting CZAR data // Allocate grids for collected global data, on replica 0 only - global_z_samples.reset(new colvar_grid_count(colvars)); + global_z_samples.reset(new colvar_grid_count(colvars, samples)); global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples)); - global_czar_gradients.reset(new colvar_grid_gradient(colvars)); + global_czar_gradients.reset(new colvar_grid_gradient(colvars, nullptr, samples)); global_czar_pmf.reset(new integrate_potential(colvars, global_czar_gradients)); } else { // otherwise they are just aliases for the local CZAR grids @@ -244,10 +266,10 @@ int colvarbias_abf::init(std::string const &conf) // This used to be only if "shared" was defined, // but now we allow calling share externally (e.g. from Tcl). if (b_CZAR_estimator) { - z_samples_in.reset(new colvar_grid_count(colvars)); + z_samples_in.reset(new colvar_grid_count(colvars, samples)); z_gradients_in.reset(new colvar_grid_gradient(colvars, z_samples_in)); } - last_samples.reset(new colvar_grid_count(colvars)); + last_samples.reset(new colvar_grid_count(colvars, samples)); last_gradients.reset(new colvar_grid_gradient(colvars, last_samples)); // Any data collected after now is new for shared ABF purposes shared_last_step = cvm::step_absolute(); @@ -315,27 +337,36 @@ int colvarbias_abf::update() size_t i; for (i = 0; i < num_variables(); i++) { bin[i] = samples->current_bin_scalar(i); + if (colvars[i]->is_enabled(f_cv_total_force_current_step)) { + force_bin[i] = bin[i]; + } } - // *********************************************************** // ****** ABF Part I: update the FE gradient estimate ****** // *********************************************************** - if (cvm::proxy->total_forces_same_step()) { - // e.g. in LAMMPS, total forces are current - force_bin = bin; + // Share data first, so that 2d/3d PMF is refreshed using new data for mw-pABF. + // shared_on can be true with shared_freq 0 if we are sharing via script + if (shared_on && shared_freq && + shared_last_step >= 0 && // we have already collected some data + cvm::step_absolute() > shared_last_step && // time has passed since the last sharing timestep + // (avoid re-sharing at last and first ts of successive run statements) + cvm::step_absolute() % shared_freq == 0) { + // Share gradients and samples for shared ABF. + replica_share(); } if (can_accumulate_data() && is_enabled(f_cvb_history_dependent)) { if (cvm::step_relative() > 0 || cvm::proxy->total_forces_same_step()) { + // Note: this will skip step 0 data when available in some cases (extended system), + // but not doing so would make the code more complex if (samples->index_ok(force_bin)) { // Only if requested and within bounds of the grid... - // get total forces (lagging by 1 timestep) from colvars - // and subtract previous ABF force if necessary + // get total force and subtract previous ABF force if necessary update_system_force(); gradients->acc_force(force_bin, system_force); @@ -368,21 +399,11 @@ int colvarbias_abf::update() } } - if (!(cvm::proxy->total_forces_same_step())) { - // e.g. in NAMD, total forces will be available for next timestep - // hence we store the current colvar bin - force_bin = bin; - } + // In some cases, total forces are stored for next timestep + // hence we store the current colvar bin - this is overwritten on a per-colvar basis + // at the top of update() + force_bin = bin; - // Share data after force sample is collected for this time step - // shared_on can be true with shared_freq 0 if we are sharing via script - if (shared_on && shared_freq && - cvm::step_absolute() > shared_last_step && // time has passed since the last sharing timestep - // (avoid re-sharing at last and first ts of successive run statements) - cvm::step_absolute() % shared_freq == 0) { - // Share gradients and samples for shared ABF. - replica_share(); - } // ****************************************************************** // ****** ABF Part II: calculate and apply the biasing force ****** @@ -452,10 +473,13 @@ int colvarbias_abf::update_system_force() // System force from atomic forces (or extended Lagrangian if applicable) for (i = 0; i < num_variables(); i++) { - if (colvars[i]->is_enabled(f_cv_subtract_applied_force)) { + if (colvars[i]->is_enabled(f_cv_subtract_applied_force) + || colvars[i]->is_enabled(f_cv_total_force_current_step)) { // this colvar is already subtracting the ABF force + // or the "total force" is from current step and cannot possibly contain Colvars biases system_force[i] = colvars[i]->total_force().real_value; } else { + // Subtract previous step's bias force from previous step's total force system_force[i] = colvars[i]->total_force().real_value - colvar_forces[i].real_value; } @@ -525,7 +549,7 @@ int colvarbias_abf::replica_share() { colvarproxy *proxy = cvm::main()->proxy; - if (proxy->replica_enabled() != COLVARS_OK) { + if (proxy->check_replicas_enabled() != COLVARS_OK) { cvm::error("Error: shared ABF: No replicas.\n"); return COLVARS_ERROR; } @@ -542,7 +566,7 @@ int colvarbias_abf::replica_share() { if (!local_samples) { // We arrive here if sharing has just been enabled by a script // in which case local arrays have not been initialized yet - local_samples.reset(new colvar_grid_count(colvars)); + local_samples.reset(new colvar_grid_count(colvars, samples)); local_gradients.reset(new colvar_grid_gradient(colvars, local_samples)); local_pmf.reset(new integrate_potential(colvars, local_gradients)); } @@ -662,9 +686,9 @@ int colvarbias_abf::replica_share_CZAR() { // We arrive here if sharing has just been enabled by a script // Allocate grids for collective data, on replica 0 only // overriding CZAR grids that are equal to local ones by default - global_z_samples.reset(new colvar_grid_count(colvars)); + global_z_samples.reset(new colvar_grid_count(colvars, samples)); global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples)); - global_czar_gradients.reset(new colvar_grid_gradient(colvars)); + global_czar_gradients.reset(new colvar_grid_gradient(colvars, nullptr, samples)); global_czar_pmf.reset(new integrate_potential(colvars, global_czar_gradients)); } diff --git a/lib/colvars/colvarbias_histogram.cpp b/lib/colvars/colvarbias_histogram.cpp index 98de2753049..aab2c8f5931 100644 --- a/lib/colvars/colvarbias_histogram.cpp +++ b/lib/colvars/colvarbias_histogram.cpp @@ -98,10 +98,10 @@ int colvarbias_histogram::init(std::string const &conf) } { - std::string grid_conf; - if (key_lookup(conf, "histogramGrid", &grid_conf)) { + if (key_lookup(conf, "histogramGrid", &grid_conf) || + key_lookup(conf, "grid", &grid_conf)) { grid->parse_params(grid_conf); - grid->check_keywords(grid_conf, "histogramGrid"); + grid->check_keywords(grid_conf, "grid"); } } diff --git a/lib/colvars/colvarbias_histogram.h b/lib/colvars/colvarbias_histogram.h index 2c6ee84d1ff..ed3ee346a6a 100644 --- a/lib/colvars/colvarbias_histogram.h +++ b/lib/colvars/colvarbias_histogram.h @@ -38,6 +38,7 @@ class colvarbias_histogram : public colvarbias { /// n-dim histogram colvar_grid_scalar *grid; + std::string grid_conf; std::vector bin; std::string out_name, out_name_dx; diff --git a/lib/colvars/colvarbias_histogram_reweight_amd.cpp b/lib/colvars/colvarbias_histogram_reweight_amd.cpp index de2f6d9b8a8..3c31e175f2d 100644 --- a/lib/colvars/colvarbias_histogram_reweight_amd.cpp +++ b/lib/colvars/colvarbias_histogram_reweight_amd.cpp @@ -11,43 +11,9 @@ #include "colvarproxy.h" #include "colvars_memstream.h" -colvarbias_reweightaMD::colvarbias_reweightaMD(char const *key) - : colvarbias_histogram(key), grid_count(NULL), grid_dV(NULL), - grid_dV_square(NULL), pmf_grid_exp_avg(NULL), pmf_grid_cumulant(NULL), - grad_grid_exp_avg(NULL), grad_grid_cumulant(NULL) -{ -} +colvarbias_reweightaMD::colvarbias_reweightaMD(char const *key) : colvarbias_histogram(key) {} -colvarbias_reweightaMD::~colvarbias_reweightaMD() { - if (grid_dV) { - delete grid_dV; - grid_dV = NULL; - } - if (grid_dV_square) { - delete grid_dV_square; - grid_dV_square = NULL; - } - if (grid_count) { - delete grid_count; - grid_count = NULL; - } - if (pmf_grid_exp_avg) { - delete pmf_grid_exp_avg; - pmf_grid_exp_avg = NULL; - } - if (pmf_grid_cumulant) { - delete pmf_grid_cumulant; - pmf_grid_cumulant = NULL; - } - if (grad_grid_exp_avg) { - delete grad_grid_exp_avg; - grad_grid_exp_avg = NULL; - } - if (grad_grid_cumulant) { - delete grad_grid_cumulant; - grad_grid_cumulant = NULL; - } -} +colvarbias_reweightaMD::~colvarbias_reweightaMD() {} int colvarbias_reweightaMD::init(std::string const &conf) { if (cvm::proxy->accelMD_enabled() == false) { @@ -60,21 +26,21 @@ int colvarbias_reweightaMD::init(std::string const &conf) { get_keyval(conf, "WritePMFGradients", b_write_gradients, true); get_keyval(conf, "historyFreq", history_freq, 0); b_history_files = (history_freq > 0); - grid_count = new colvar_grid_scalar(colvars); + grid_count.reset(new colvar_grid_scalar(colvars, nullptr, false, grid_conf)); grid_count->request_actual_value(); grid->request_actual_value(); - pmf_grid_exp_avg = new colvar_grid_scalar(colvars); + pmf_grid_exp_avg.reset(new colvar_grid_scalar(colvars, grid_count)); if (b_write_gradients) { - grad_grid_exp_avg = new colvar_grid_gradient(colvars); + grad_grid_exp_avg.reset(new colvar_grid_gradient(colvars, nullptr, grid_count)); } if (b_use_cumulant_expansion) { - grid_dV = new colvar_grid_scalar(colvars); - grid_dV_square = new colvar_grid_scalar(colvars); - pmf_grid_cumulant = new colvar_grid_scalar(colvars); + grid_dV.reset(new colvar_grid_scalar(colvars, grid_count)); + grid_dV_square.reset(new colvar_grid_scalar(colvars, grid_count)); + pmf_grid_cumulant.reset(new colvar_grid_scalar(colvars, grid_count)); grid_dV->request_actual_value(); grid_dV_square->request_actual_value(); if (b_write_gradients) { - grad_grid_cumulant = new colvar_grid_gradient(colvars); + grad_grid_cumulant.reset(new colvar_grid_gradient(colvars, nullptr, grid_count)); } } previous_bin.assign(num_variables(), -1); @@ -193,7 +159,7 @@ int colvarbias_reweightaMD::write_exponential_reweighted_pmf( pmf_grid_exp_avg->set_value(i, tmp / count); } } - hist_to_pmf(pmf_grid_exp_avg, grid_count); + hist_to_pmf(pmf_grid_exp_avg.get(), grid_count.get()); pmf_grid_exp_avg->write_multicol(pmf_grid_os); if (!keep_open) { cvm::proxy->close_output_stream(output_pmf); @@ -231,9 +197,9 @@ int colvarbias_reweightaMD::write_cumulant_expansion_pmf( if (!pmf_grid_cumulant_os) { return COLVARS_FILE_ERROR; } - compute_cumulant_expansion_factor(grid_dV, grid_dV_square, - grid_count, pmf_grid_cumulant); - hist_to_pmf(pmf_grid_cumulant, grid_count); + compute_cumulant_expansion_factor(grid_dV.get(), grid_dV_square.get(), + grid_count.get(), pmf_grid_cumulant.get()); + hist_to_pmf(pmf_grid_cumulant.get(), grid_count.get()); pmf_grid_cumulant->write_multicol(pmf_grid_cumulant_os); if (!keep_open) { cvm::proxy->close_output_stream(output_pmf); diff --git a/lib/colvars/colvarbias_histogram_reweight_amd.h b/lib/colvars/colvarbias_histogram_reweight_amd.h index 43759b3bde1..3e3bdede26b 100644 --- a/lib/colvars/colvarbias_histogram_reweight_amd.h +++ b/lib/colvars/colvarbias_histogram_reweight_amd.h @@ -68,9 +68,9 @@ class colvarbias_reweightaMD : public colvarbias_histogram { /// Use cumulant expansion to second order? bool b_use_cumulant_expansion; - colvar_grid_scalar* grid_count; - colvar_grid_scalar* grid_dV; - colvar_grid_scalar* grid_dV_square; + std::shared_ptr grid_count; + std::unique_ptr grid_dV; + std::unique_ptr grid_dV_square; /// Number of timesteps between recording data in history files (if non-zero) size_t history_freq; @@ -90,10 +90,10 @@ class colvarbias_reweightaMD : public colvarbias_histogram { private: /// temporary grids for evaluating PMFs - colvar_grid_scalar *pmf_grid_exp_avg; - colvar_grid_scalar *pmf_grid_cumulant; - colvar_grid_gradient *grad_grid_exp_avg; - colvar_grid_gradient *grad_grid_cumulant; + std::unique_ptr pmf_grid_exp_avg; + std::unique_ptr pmf_grid_cumulant; + std::unique_ptr grad_grid_exp_avg; + std::unique_ptr grad_grid_cumulant; }; #endif // COLVARBIAS_HISTOGRAM_REWEIGHT_AMD diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp index 905cd17883b..1131c88ec5e 100644 --- a/lib/colvars/colvarbias_meta.cpp +++ b/lib/colvars/colvarbias_meta.cpp @@ -11,27 +11,10 @@ #include #include -// Define function to get the absolute path of a replica file -#if defined(_WIN32) && !defined(__CYGWIN__) -#include -#define GETCWD(BUF, SIZE) ::_getcwd(BUF, SIZE) -#define PATHSEP "\\" -#else -#include -#define GETCWD(BUF, SIZE) ::getcwd(BUF, SIZE) -#define PATHSEP "/" -#endif - -#ifdef __cpp_lib_filesystem -// When std::filesystem is available, use it -#include -#undef GETCWD -#define GETCWD(BUF, SIZE) (std::filesystem::current_path().string().c_str()) -#endif - #include "colvarmodule.h" #include "colvarproxy.h" #include "colvar.h" +#include "colvargrid.h" #include "colvarbias_meta.h" #include "colvars_memstream.h" @@ -49,8 +32,6 @@ colvarbias_meta::colvarbias_meta(char const *key) use_grids = true; grids_freq = 0; rebin_grids = false; - hills_energy = NULL; - hills_energy_gradients = NULL; dump_fes = true; keep_hills = false; @@ -161,9 +142,9 @@ int colvarbias_meta::init(std::string const &conf) get_keyval(conf, "keepHills", keep_hills, keep_hills); get_keyval(conf, "keepFreeEnergyFiles", dump_fes_save, dump_fes_save); - if (hills_energy == NULL) { - hills_energy = new colvar_grid_scalar(colvars); - hills_energy_gradients = new colvar_grid_gradient(colvars); + if (!hills_energy) { + hills_energy.reset(new colvar_grid_scalar(colvars, nullptr, false, grid_conf)); + hills_energy_gradients.reset(new colvar_grid_gradient(colvars, nullptr, hills_energy)); } } else { @@ -209,7 +190,7 @@ int colvarbias_meta::init_replicas_params(std::string const &conf) get_keyval(conf, "replicaID", replica_id, replica_id); if (!replica_id.size()) { - if (proxy->replica_enabled() == COLVARS_OK) { + if (proxy->check_replicas_enabled() == COLVARS_OK) { // Obtain replicaID from the communicator replica_id = cvm::to_str(proxy->replica_index()); cvm::log("Setting replicaID from communication layer: replicaID = "+ @@ -272,7 +253,6 @@ int colvarbias_meta::init_ebmeta_params(std::string const &conf) { int error_code = COLVARS_OK; // for ebmeta - target_dist = NULL; get_keyval(conf, "ebMeta", ebmeta, false); if(ebmeta){ cvm::main()->cite_feature("Ensemble-biased metadynamics (ebMetaD)"); @@ -283,7 +263,7 @@ int colvarbias_meta::init_ebmeta_params(std::string const &conf) "targetDistFile accordingly.\n", COLVARS_INPUT_ERROR); } - target_dist = new colvar_grid_scalar(); + target_dist.reset(new colvar_grid_scalar()); error_code |= target_dist->init_from_colvars(colvars); std::string target_dist_file; get_keyval(conf, "targetDistFile", target_dist_file); @@ -336,33 +316,15 @@ colvarbias_meta::~colvarbias_meta() { colvarbias_meta::clear_state_data(); colvarproxy *proxy = cvm::main()->proxy; - proxy->close_output_stream(replica_hills_file); - proxy->close_output_stream(hills_traj_file_name()); - - if (target_dist) { - delete target_dist; - target_dist = NULL; - } } int colvarbias_meta::clear_state_data() { - if (hills_energy) { - delete hills_energy; - hills_energy = NULL; - } - - if (hills_energy_gradients) { - delete hills_energy_gradients; - hills_energy_gradients = NULL; - } - hills.clear(); hills_off_grid.clear(); - return COLVARS_OK; } @@ -451,8 +413,11 @@ int colvarbias_meta::update() error_code |= update_grid_params(); // add new biasing energy/forces error_code |= update_bias(); - // update grid content to reflect new bias - error_code |= update_grid_data(); + + if (use_grids) { + // update grid content to reflect new bias + error_code |= update_grid_data(); + } if (comm != single_replica && (cvm::step_absolute() % replica_update_freq) == 0) { @@ -539,9 +504,9 @@ int colvarbias_meta::update_grid_params() // map everything into new grids colvar_grid_scalar *new_hills_energy = - new colvar_grid_scalar(*hills_energy); + new colvar_grid_scalar(*hills_energy); colvar_grid_gradient *new_hills_energy_gradients = - new colvar_grid_gradient(*hills_energy_gradients); + new colvar_grid_gradient(*hills_energy_gradients); // supply new boundaries to the new grids @@ -556,10 +521,8 @@ int colvarbias_meta::update_grid_params() new_hills_energy->map_grid(*hills_energy); new_hills_energy_gradients->map_grid(*hills_energy_gradients); - delete hills_energy; - delete hills_energy_gradients; - hills_energy = new_hills_energy; - hills_energy_gradients = new_hills_energy_gradients; + hills_energy.reset(new_hills_energy); + hills_energy_gradients.reset(new_hills_energy_gradients); curr_bin = hills_energy->get_colvars_index(); if (cvm::debug()) @@ -641,8 +604,7 @@ int colvarbias_meta::update_grid_data() { if ((cvm::step_absolute() % grids_freq) == 0) { // map the most recent gaussians to the grids - project_hills(new_hills_begin, hills.end(), - hills_energy, hills_energy_gradients); + project_hills(new_hills_begin, hills.end(), hills_energy.get(), hills_energy_gradients.get()); new_hills_begin = hills.end(); // TODO: we may want to condense all into one replicas array, @@ -651,8 +613,8 @@ int colvarbias_meta::update_grid_data() for (size_t ir = 0; ir < replicas.size(); ir++) { replicas[ir]->project_hills(replicas[ir]->new_hills_begin, replicas[ir]->hills.end(), - replicas[ir]->hills_energy, - replicas[ir]->hills_energy_gradients); + replicas[ir]->hills_energy.get(), + replicas[ir]->hills_energy_gradients.get()); replicas[ir]->new_hills_begin = replicas[ir]->hills.end(); } } @@ -670,11 +632,20 @@ int colvarbias_meta::calc_energy(std::vector const *values) replicas[ir]->bias_energy = 0.0; } - std::vector const curr_bin = values ? - hills_energy->get_colvars_index(*values) : - hills_energy->get_colvars_index(); + bool index_ok = false; + std::vector curr_bin; - if (hills_energy->index_ok(curr_bin)) { + if (use_grids) { + + curr_bin = values ? + hills_energy->get_colvars_index(*values) : + hills_energy->get_colvars_index(); + + index_ok = hills_energy->index_ok(curr_bin); + + } + + if ( index_ok ) { // index is within the grid: get the energy from there for (ir = 0; ir < replicas.size(); ir++) { @@ -723,11 +694,20 @@ int colvarbias_meta::calc_forces(std::vector const *values) } } - std::vector const curr_bin = values ? - hills_energy->get_colvars_index(*values) : - hills_energy->get_colvars_index(); + bool index_ok = false; + std::vector curr_bin; + + if (use_grids) { + + curr_bin = values ? + hills_energy->get_colvars_index(*values) : + hills_energy->get_colvars_index(); + + index_ok = hills_energy->index_ok(curr_bin); - if (hills_energy->index_ok(curr_bin)) { + } + + if ( index_ok ) { for (ir = 0; ir < replicas.size(); ir++) { cvm::real const *f = &(replicas[ir]->hills_energy_gradients->value(curr_bin)); for (ic = 0; ic < num_variables(); ic++) { @@ -959,8 +939,7 @@ void colvarbias_meta::project_hills(colvarbias_meta::hill_iter h_first, void colvarbias_meta::recount_hills_off_grid(colvarbias_meta::hill_iter h_first, - colvarbias_meta::hill_iter h_last, - colvar_grid_scalar * /* he */) + colvarbias_meta::hill_iter h_last) { hills_off_grid.clear(); @@ -1078,9 +1057,13 @@ int colvarbias_meta::update_replicas_registry() (replicas.back())->comm = multiple_replicas; if (use_grids) { - (replicas.back())->hills_energy = new colvar_grid_scalar(colvars); - (replicas.back())->hills_energy_gradients = new colvar_grid_gradient(colvars); + (replicas.back()) + ->hills_energy.reset(new colvar_grid_scalar(colvars, hills_energy)); + (replicas.back()) + ->hills_energy_gradients.reset( + new colvar_grid_gradient(colvars, nullptr, hills_energy)); } + if (is_enabled(f_cvb_calc_ti_samples)) { (replicas.back())->enable(f_cvb_calc_ti_samples); (replicas.back())->colvarbias_ti::init_grids(); @@ -1336,34 +1319,40 @@ template IST &colvarbias_meta::read_state_data_template_(IST &is) { if (use_grids) { - colvar_grid_scalar *hills_energy_backup = NULL; - colvar_grid_gradient *hills_energy_gradients_backup = NULL; + std::shared_ptr hills_energy_backup; + std::shared_ptr hills_energy_gradients_backup; + + bool const need_backup = has_data; - if (has_data) { + if (need_backup) { if (cvm::debug()) - cvm::log("Backupping grids for metadynamics bias \""+ - this->name+"\""+ - ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+".\n"); - hills_energy_backup = hills_energy; - hills_energy_gradients_backup = hills_energy_gradients; - hills_energy = new colvar_grid_scalar(colvars); - hills_energy_gradients = new colvar_grid_gradient(colvars); + cvm::log("Backing up grids for metadynamics bias \"" + this->name + "\"" + + ((comm != single_replica) ? ", replica \"" + replica_id + "\"" : "") + ".\n"); + + hills_energy_backup = std::move(hills_energy); + hills_energy_gradients_backup = std::move(hills_energy_gradients); + hills_energy.reset(new colvar_grid_scalar(colvars, hills_energy)); + hills_energy_gradients.reset(new colvar_grid_gradient(colvars, nullptr, hills_energy)); } - read_grid_data_template_(is, "hills_energy", hills_energy, - hills_energy_backup); + read_grid_data_template_(is, "hills_energy", hills_energy.get(), + hills_energy_backup.get()); - read_grid_data_template_( - is, "hills_energy_gradients", hills_energy_gradients, hills_energy_gradients_backup); + read_grid_data_template_(is, "hills_energy_gradients", + hills_energy_gradients.get(), + hills_energy_gradients_backup.get()); if (is) { cvm::log(" successfully read the biasing potential and its gradients from grids.\n"); - if (hills_energy_backup != nullptr) { - // Now that we have successfully updated the grids, delete the backup copies - delete hills_energy_backup; - delete hills_energy_gradients_backup; - } } else { + if (need_backup) { + if (cvm::debug()) + cvm::log("Restoring grids from backup for metadynamics bias \"" + this->name + "\"" + + ((comm != single_replica) ? ", replica \"" + replica_id + "\"" : "") + ".\n"); + // Restoring content from original grid + hills_energy->copy_grid(*hills_energy_backup); + hills_energy_gradients->copy_grid(*hills_energy_gradients_backup); + } return is; } } @@ -1451,10 +1440,12 @@ void colvarbias_meta::rebin_grids_after_restart() // read from the configuration file), and project onto them the // grids just read from the restart file - colvar_grid_scalar *new_hills_energy = - new colvar_grid_scalar(colvars); - colvar_grid_gradient *new_hills_energy_gradients = - new colvar_grid_gradient(colvars); + // Create new grids based on the configuration parameters, because reading from the state + // file automatically sets the old parameters + std::shared_ptr new_hills_energy( + new colvar_grid_scalar(colvars, nullptr, false, grid_conf)); + std::shared_ptr new_hills_energy_gradients( + new colvar_grid_gradient(colvars, nullptr, new_hills_energy)); if (cvm::debug()) { std::ostringstream tmp_os; @@ -1468,9 +1459,9 @@ void colvarbias_meta::rebin_grids_after_restart() if (restart_keep_hills && !hills.empty()) { // if there are hills, recompute the new grids from them cvm::log("Rebinning the energy and forces grids from "+ - cvm::to_str(hills.size())+" hills (this may take a while)...\n"); - project_hills(hills.begin(), hills.end(), - new_hills_energy, new_hills_energy_gradients, true); + cvm::to_str(hills.size())+" hills (this may take a bit)...\n"); + project_hills(hills.begin(), hills.end(), new_hills_energy.get(), + new_hills_energy_gradients.get(), true); cvm::log("rebinning done.\n"); } else { @@ -1481,15 +1472,13 @@ void colvarbias_meta::rebin_grids_after_restart() new_hills_energy_gradients->map_grid(*hills_energy_gradients); } - delete hills_energy; - delete hills_energy_gradients; - hills_energy = new_hills_energy; - hills_energy_gradients = new_hills_energy_gradients; + hills_energy = std::move(new_hills_energy); + hills_energy_gradients = std::move(new_hills_energy_gradients); // assuming that some boundaries have expanded, eliminate those // off-grid hills that aren't necessary any more if (!hills.empty()) - recount_hills_off_grid(hills.begin(), hills.end(), hills_energy); + recount_hills_off_grid(hills.begin(), hills.end()); } } @@ -1718,29 +1707,17 @@ int colvarbias_meta::setup_output() if (comm == multiple_replicas) { - // TODO: one may want to specify the path manually for intricated filesystems? - char *pwd = new char[3001]; - if (GETCWD(pwd, 3000) == nullptr) { - if (pwd != nullptr) { // - delete[] pwd; - } - return cvm::error("Error: cannot get the path of the current working directory.\n", - COLVARS_BUG_ERROR); - } - + auto const pwd = cvm::main()->proxy->get_current_work_dir(); replica_list_file = - (std::string(pwd)+std::string(PATHSEP)+ - this->name+"."+replica_id+".files.txt"); + cvm::main()->proxy->join_paths(pwd, this->name + "." + replica_id + ".files.txt"); // replica_hills_file and replica_state_file are those written // by the current replica; within the mirror biases, they are // those by another replica - replica_hills_file = - (std::string(pwd)+std::string(PATHSEP)+ - cvm::output_prefix()+".colvars."+this->name+"."+replica_id+".hills"); - replica_state_file = - (std::string(pwd)+std::string(PATHSEP)+ - cvm::output_prefix()+".colvars."+this->name+"."+replica_id+".state"); - delete[] pwd; + replica_hills_file = cvm::main()->proxy->join_paths( + pwd, cvm::output_prefix() + ".colvars." + this->name + "." + replica_id + ".hills"); + + replica_state_file = cvm::main()->proxy->join_paths( + pwd, cvm::output_prefix() + ".colvars." + this->name + "." + replica_id + ".state"); // now register this replica @@ -1842,7 +1819,7 @@ template OST &colvarbias_meta::write_state_data_template_(OST &os // this is a very good time to project hills, if you haven't done // it already! - project_hills(new_hills_begin, hills.end(), hills_energy, hills_energy_gradients); + project_hills(new_hills_begin, hills.end(), hills_energy.get(), hills_energy_gradients.get()); new_hills_begin = hills.end(); // write down the grids to the restart file diff --git a/lib/colvars/colvarbias_meta.h b/lib/colvars/colvarbias_meta.h index a765a60c71f..57aa21ed6bb 100644 --- a/lib/colvars/colvarbias_meta.h +++ b/lib/colvars/colvarbias_meta.h @@ -10,12 +10,16 @@ #ifndef COLVARBIAS_META_H #define COLVARBIAS_META_H -#include -#include #include +#include +#include +#include #include "colvarbias.h" -#include "colvargrid.h" + +class colvar_grid_scalar; +class colvar_grid_gradient; + /// Metadynamics bias (implementation of \link colvarbias \endlink) @@ -123,8 +127,7 @@ class colvarbias_meta hill_iter new_hills_off_grid_begin; /// Regenerate the hills_off_grid list - void recount_hills_off_grid(hill_iter h_first, hill_iter h_last, - colvar_grid_scalar *ge); + void recount_hills_off_grid(hill_iter h_first, hill_iter h_last); template OST &write_hill_template_(OST &os, colvarbias_meta::hill const &h); @@ -211,7 +214,7 @@ class colvarbias_meta bool ebmeta; /// Target distribution for EBmeta - colvar_grid_scalar* target_dist; + std::unique_ptr target_dist; /// Number of equilibration steps for EBmeta cvm::step_number ebmeta_equil_steps; @@ -223,15 +226,14 @@ class colvarbias_meta bool safely_read_restart; /// Hill energy, cached on a grid - colvar_grid_scalar *hills_energy; + std::shared_ptr hills_energy; /// Hill forces, cached on a grid - colvar_grid_gradient *hills_energy_gradients; + std::shared_ptr hills_energy_gradients; - /// \brief Project the selected hills onto grids - void project_hills(hill_iter h_first, hill_iter h_last, - colvar_grid_scalar *ge, colvar_grid_gradient *gf, - bool print_progress = false); + /// Project the selected hills onto grids + void project_hills(hill_iter h_first, hill_iter h_last, colvar_grid_scalar *ge, + colvar_grid_gradient *gf, bool print_progress = false); // Multiple Replicas variables and functions diff --git a/lib/colvars/colvarbias_opes.cpp b/lib/colvars/colvarbias_opes.cpp new file mode 100644 index 00000000000..9caeb967e0b --- /dev/null +++ b/lib/colvars/colvarbias_opes.cpp @@ -0,0 +1,1996 @@ +// This code is mainly adapted from the PLUMED opes module, which uses the +// LGPLv3 license as shown below: +/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Copyright (c) 2020-2021 of Michele Invernizzi. + + This file is part of the OPES plumed module. + + The OPES plumed module is free software: you can redistribute it and/or modify + it under the terms of the GNU Lesser General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + The OPES plumed module is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License for more details. + + You should have received a copy of the GNU Lesser General Public License + along with plumed. If not, see . ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ + +#include "colvarbias_opes.h" +#include "colvarbias.h" +#include "colvardeps.h" +#include "colvarproxy.h" +#include "colvars_memstream.h" +#include "colvargrid.h" + +#include +#include +#include +#include +#include +#include +#include +#include +#include + +colvarbias_opes::colvarbias_opes(char const *key): + colvarbias(key), m_kbt(0), m_barrier(0), m_biasfactor(0), + m_bias_prefactor(0), m_temperature(0), + m_pace(0), m_adaptive_sigma_stride(0), + m_adaptive_counter(0), m_counter(1), + m_compression_threshold(0), m_compression_threshold2(0), + m_adaptive_sigma(false), m_fixed_sigma(false), + m_no_zed(false), m_nlist(false), m_recursive_merge(true), + m_nlist_param(2, 0), m_epsilon(0), m_sum_weights(0), + m_sum_weights2(0), m_cutoff(0), m_cutoff2(0), + m_zed(1), m_old_kdenorm(0), m_kdenorm(0), + m_val_at_cutoff(0), m_nlist_center(0), m_nlist_index(0), + m_nlist_steps(0), m_nlist_update(false), + m_nlist_pace_reset(false), m_nker(0), m_calc_work(false), + m_work(0), comm(single_replica), m_num_walkers(1), + m_num_threads(1), m_nlker(0), m_traj_output_frequency(0), + m_traj_line(traj_line{0}), m_is_first_step(true), + m_pmf_grid_on(false), m_reweight_grid(nullptr), + m_pmf_grid(nullptr), m_pmf_hist_freq(0), m_pmf_shared(true), + m_explore(false), m_inf_biasfactor(false) +{ +#ifdef OPES_THREADING + provide(f_cvb_smp, cvm::proxy->get_smp_mode() == colvarproxy_smp::smp_mode_t::inner_loop); + if (is_available(f_cv_smp)){ + enable(f_cvb_smp); // Enabled by default + } +#endif +} + +int colvarbias_opes::init(const std::string& conf) { + int error_code = colvarbias::init(conf); + enable(f_cvb_scalar_variables); + get_keyval_feature(this, conf, "applyBias", f_cvb_apply_force, true); + m_temperature = cvm::proxy->target_temperature(); + m_kbt = m_temperature * cvm::proxy->boltzmann(); + get_keyval(conf, "newHillFrequency", m_pace); + get_keyval(conf, "barrier", m_barrier); + get_keyval(conf, "explore", m_explore, false); + if (m_barrier < 0) { + return cvm::error("the barrier should be greater than zero", COLVARS_INPUT_ERROR); + } + std::string biasfactor_str; + get_keyval(conf, "biasfactor", biasfactor_str); + if ((cvm::proxy->target_temperature() == 0.0) && cvm::proxy->simulation_running()) { + cvm::log("WARNING: OPES should not be run without a thermostat or at 0 Kelvin!\n"); + } + m_biasfactor = m_barrier / m_kbt; + m_inf_biasfactor = biasfactor_str == "inf" || biasfactor_str == "INF"; + if (m_inf_biasfactor) { + m_biasfactor = std::numeric_limits::infinity(); + m_bias_prefactor = 1; + if (m_explore) { + return cvm::error("biasfactor cannot be infinity in the explore mode."); + } + } else { + if (biasfactor_str.size() > 0) { + try { + m_biasfactor = std::stod(biasfactor_str); + } catch (const std::exception& e) { + return cvm::error(e.what(), COLVARS_INPUT_ERROR); + } + } + if (m_biasfactor <= 1.0) { + return cvm::error("biasfactor must be greater than one (use \"inf\" for uniform target)"); + } + m_bias_prefactor = 1 - 1.0 / m_biasfactor; + } + if (m_explore) { + m_bias_prefactor = m_biasfactor - 1; + } + get_keyval(conf, "adaptiveSigma", m_adaptive_sigma, false); + m_sigma0.resize(num_variables()); + get_keyval(conf, "gaussianSigma", m_sigma0, std::vector(num_variables())); + m_av_cv.assign(num_variables(), 0); + m_av_M2.assign(num_variables(), 0); + if (m_adaptive_sigma) { + get_keyval(conf, "adaptiveSigmaStride", m_adaptive_sigma_stride, 0); + if (m_inf_biasfactor) { + return cvm::error("cannot use infinite biasfactor with adaptive sigma", + COLVARS_INPUT_ERROR); + } + if (m_adaptive_sigma_stride == 0) { + m_adaptive_sigma_stride = m_pace * 10; + } + if (m_adaptive_sigma_stride < m_pace) { + return cvm::error("It is better to choose an adaptiveSigmaStride >= newHillFrequency.\n", COLVARS_INPUT_ERROR); + } + } else { + if (m_sigma0.size() != num_variables()) { + return cvm::error("number of sigma parameters does not match the number of variables", + COLVARS_INPUT_ERROR); + } + if (m_explore) { + for (size_t i = 0; i < num_variables(); ++i) { + m_sigma0[i] *= std::sqrt(m_biasfactor); + } + } + } + get_keyval(conf, "gaussianSigmaMin", m_sigma_min); + if ((m_sigma_min.size() != 0) && (m_sigma_min.size() != num_variables())) { + return cvm::error("incorrect number of parameters of gaussianSigmaMin"); + } + if (m_sigma_min.size() > 0 && !m_adaptive_sigma) { + for (size_t i = 0; i < num_variables(); ++i) { + if (m_sigma_min[i] > m_sigma0[i]) { + return cvm::error("gaussianSigmaMin of variable " + cvm::to_str(i) + " should be smaller than sigma"); + } + } + } + get_keyval(conf, "epsilon", m_epsilon, std::exp(-m_barrier/m_bias_prefactor/m_kbt)); + if (m_epsilon <= 0) { + return cvm::error("you must choose a value of epsilon greater than zero"); + } + m_sum_weights = std::pow(m_epsilon, m_bias_prefactor); + m_sum_weights2 = m_sum_weights * m_sum_weights; + if (m_explore) { + get_keyval(conf, "kernelCutoff", m_cutoff, std::sqrt(2.0*m_barrier/m_kbt)); + } else { + get_keyval(conf, "kernelCutoff", m_cutoff, std::sqrt(2.0*m_barrier/m_bias_prefactor/m_kbt)); + } + if (m_cutoff <= 0) { + return cvm::error("you must choose a value of kernelCutoff greater than zero"); + } + m_cutoff2 = m_cutoff * m_cutoff; + m_val_at_cutoff = std::exp(-0.5 * m_cutoff2); + get_keyval(conf, "compressionThreshold", m_compression_threshold, 1); + if (m_compression_threshold != 0) { + if (m_compression_threshold < 0 || m_compression_threshold > m_cutoff) { + return cvm::error("compressionThreshold cannot be smaller than 0 or larger than kernelCutoff", COLVARS_INPUT_ERROR); + } + } + m_compression_threshold2 = m_compression_threshold * m_compression_threshold; + get_keyval(conf, "neighborList", m_nlist, false); + if (m_nlist) { + get_keyval(conf, "neighborListNewHillReset", m_nlist_pace_reset, false); + std::vector nlist_param; + get_keyval(conf, "neighborListParameters", nlist_param, std::vector()); + if (nlist_param.empty()) { + m_nlist_param[0] = 3.0; //*cutoff2_ -> max distance of neighbors + m_nlist_param[1] = 0.5; //*nlist_dev2_[i] -> condition for rebuilding + } else { + if (nlist_param.size() != 2) { + return cvm::error("two cutoff parameters are needed for the neighbor list", COLVARS_INPUT_ERROR); + } + if (nlist_param[0] <= 1.0) { + return cvm::error("the first of neighborListParam must be greater than 1.0. The smaller the first, the smaller should be the second as well", COLVARS_INPUT_ERROR); + } + const cvm::real min_PARAM_1 = (1.-1./std::sqrt(nlist_param[0]))+0.16; + if (nlist_param[1] <= 0) { + return cvm::error("the second of neighborListParam must be greater than 0", COLVARS_INPUT_ERROR); + } + if (nlist_param[1] > min_PARAM_1) { + return cvm::error("the second of neighborListParam must be smaller to avoid systematic errors. Largest suggested value is: 1.16-1/sqrt(param_0) = " + cvm::to_str(min_PARAM_1), COLVARS_INPUT_ERROR); + } + m_nlist_param = nlist_param; + } + m_nlist_center.resize(num_variables()); + m_nlist_dev2.resize(num_variables(), 0); + m_nlist_steps = 0; + m_nlist_update = true; + } + get_keyval(conf, "noZed", m_no_zed, false); + if (m_no_zed) { + m_sum_weights = 1; + m_sum_weights2 = 1; + } + get_keyval(conf, "fixedGaussianSigma", m_fixed_sigma, false); + get_keyval(conf, "recursiveMerge", m_recursive_merge, true); + get_keyval(conf, "calcWork", m_calc_work, false); + bool b_replicas = false; + get_keyval(conf, "multipleReplicas", b_replicas, false); + +#ifdef OPES_THREADING + get_keyval_feature(this, conf, "smp", f_cvb_smp, is_enabled(f_cvb_smp)); + if (is_enabled(f_cv_smp)) { + m_num_threads = cvm::proxy->smp_num_threads(); + } else { + m_num_threads = 1; + } +#else + // if (m_num_threads > 1) { + // return cvm::error("Multithreading in OPES is not compiled.\n"); + // } + m_num_threads = 1; +#endif + bool serial = false; + get_keyval(conf, "serial", serial, false); + if (serial) m_num_threads = 1; + comm = b_replicas ? multiple_replicas : single_replica; + if (comm == multiple_replicas) { + colvarproxy *proxy = cvm::main()->proxy; + get_keyval(conf, "replicaID", replica_id, replica_id); + get_keyval(conf, "sharedFreq", shared_freq, output_freq); + if (!replica_id.size()) { + if (proxy->check_replicas_enabled() == COLVARS_OK) { + // Obtain replicaID from the communicator + replica_id = cvm::to_str(proxy->replica_index()); + cvm::log("Setting replicaID from communication layer: replicaID = "+ + replica_id+".\n"); + } else { + return cvm::error("Error: using more than one replica, but replicaID " + "could not be obtained.\n", COLVARS_INPUT_ERROR); + } + } + m_num_walkers = proxy->num_replicas(); + } + get_keyval(conf, "pmf", m_pmf_grid_on, false); + if (m_pmf_grid_on) { + std::vector pmf_cv_name; + get_keyval(conf, "pmfColvars", pmf_cv_name); + for (auto it = pmf_cv_name.begin(); it != pmf_cv_name.end(); ++it) { + bool found = false; + for (size_t i = 0; i < num_variables(); ++i) { + if (variables(i)->name == (*it)) { + if (variables(i)->enable(f_cv_grid) != COLVARS_OK) { + return cvm::error("CV " + (*it) + " does not support grid\n"); + } + m_pmf_cvs.push_back(variables(i)); + found = true; + break; + } + } + if (!found) { + return cvm::error("CV " + (*it) + " not found\n"); + } + } + key_lookup(conf, "grid", &grid_conf); + m_reweight_grid.reset(new colvar_grid_scalar(m_pmf_cvs, nullptr, false, grid_conf)); + m_pmf_grid.reset(new colvar_grid_scalar(m_pmf_cvs, m_reweight_grid)); + get_keyval(conf, "pmfHistoryFrequency", m_pmf_hist_freq, 0); + if (comm == multiple_replicas) { + get_keyval(conf, "pmfShared", m_pmf_shared, true); + if (m_pmf_shared) { + m_global_reweight_grid.reset(new colvar_grid_scalar(m_pmf_cvs, m_reweight_grid)); + m_global_pmf_grid.reset(new colvar_grid_scalar(m_pmf_cvs, m_reweight_grid)); + } + } + } + m_kdenorm = m_explore? m_counter : m_sum_weights; + m_old_kdenorm = m_kdenorm; + m_traj_line.rct = m_kbt * cvm::logn(m_sum_weights / m_counter); + m_traj_line.zed = m_zed; + m_traj_line.neff = (1 + m_sum_weights) * (1 + m_sum_weights) / (1 + m_sum_weights2); + m_traj_line.nker = m_kernels.size(); + get_keyval(conf, "printTrajectoryFrequency", m_traj_output_frequency, cvm::cv_traj_freq); + m_cv.resize(num_variables(), 0); + showInfo(); + return error_code; +} + +void colvarbias_opes::showInfo() const { + // Print information about this bias + auto printInfo = [&](const std::string& info, const std::string& val){ + cvm::log(this->name + ": " + info + val + "\n"); + }; + printInfo("temperature = ", cvm::to_str(m_kbt / cvm::proxy->boltzmann())); + printInfo("beta = ", cvm::to_str(1.0 / m_kbt)); + printInfo("depositing new kernels with newHillFrequency = ", cvm::to_str(m_pace)); + printInfo("expected barrier is ", cvm::to_str(m_barrier)); + printInfo("using target distribution with biasfactor (gamma) = ", m_inf_biasfactor ? "inf" : cvm::to_str(m_biasfactor)); + if (m_inf_biasfactor) { + cvm::log(" (thus a uniform flat target distribution, no well-tempering)\n"); + cvm::log(this->name + ": " + "the equivalent bias temperature = inf\n"); + } else { + cvm::log(this->name + ": " + "the equivalent bias temperature = " + cvm::to_str(cvm::proxy->target_temperature() * (m_biasfactor - 1))); + } + if (m_adaptive_sigma) { + printInfo("adaptive sigma will be used, with adaptiveSigmaStride = ", cvm::to_str(m_adaptive_sigma_stride)); + size_t x = std::ceil(m_adaptive_sigma_stride / m_pace); + printInfo(" thus the first x kernel depositions will be skipped, x = adaptiveSigmaStride/newHillFrequency = ", cvm::to_str(x)); + } else { + std::string sigmas; + for (size_t i = 0; i < num_variables(); ++i) { + sigmas += " " + cvm::to_str(m_sigma0[i]); + } + cvm::log(this->name + ": kernels have initial gaussianSigma = " + sigmas + "\n"); + } + if (m_fixed_sigma) { + cvm::log(this->name + " fixedGaussianSigma: gaussianSigma will not decrease as the simulation proceeds\n"); + } + printInfo("kernels are truncated with kernelCutoff = ", cvm::to_str(m_cutoff)); + if (m_cutoff < 3.5) { + cvm::log(this->name + " +++ WARNING +++ probably kernels are truncated too much\n"); + } + printInfo("the value at cutoff is = ", cvm::to_str(m_val_at_cutoff)); + printInfo("regularization epsilon = ", cvm::to_str(m_epsilon)); + if (m_val_at_cutoff > m_epsilon*(1+1e-6)) { + cvm::log(this->name + " +++ WARNING +++ the kernelCutoff might be too small for the given epsilon\n"); + } + printInfo("kernels will be compressed when closer than compression_threshold = ", cvm::to_str(m_compression_threshold)); + if (m_compression_threshold2 == 0) { + cvm::log(this->name + " +++ WARNING +++ kernels will never merge, expect slowdowns\n"); + } + if (!m_recursive_merge) { + cvm::log(this->name + " -- RECURSIVE_MERGE_OFF: only one merge for each new kernel will be attempted. This is faster only if total number of kernels does not grow too much\n"); + } + if (m_nlist) { + cvm::log(this->name + " neighborList: using neighbor list for kernels, with parameters: " + cvm::to_str(m_nlist_param[0]) + " " + cvm::to_str(m_nlist_param[1]) + "\n"); + if (m_nlist_pace_reset) { + cvm::log(this->name + " neighborListNewHillReset: forcing the neighbor list to update every time when depositing a new hill\n"); + } + } + if (m_no_zed) { + printInfo("noZed: using fixed normalization factor = ", cvm::to_str(m_zed)); + } + if (comm == multiple_replicas && m_num_walkers > 1) { + cvm::log(this->name + " if multiple replicas are present, they will share the same bias\n"); + } + if (m_num_threads > 1) { + printInfo("using multiple threads per simulation: ", cvm::to_str(m_num_threads)); + } + cvm::main()->cite_feature("OPES"); + if (m_adaptive_sigma || m_explore) { + cvm::main()->cite_feature("OPES explore or adaptive kernels"); + } +} + +cvm::real colvarbias_opes::evaluateKernel( + const colvarbias_opes::kernel& G, + const std::vector& x) const { + cvm::real norm2 = 0; + for (size_t i = 0; i < num_variables(); ++i) { + const cvm::real dist2_i = variables(i)->dist2(G.m_center[i], x[i]) / (G.m_sigma[i] * G.m_sigma[i]); + norm2 += dist2_i; + if (norm2 >= m_cutoff2) { + return 0; + } + } + return G.m_height * (std::exp(-0.5 * norm2) - m_val_at_cutoff); +} + +cvm::real colvarbias_opes::evaluateKernel( + const colvarbias_opes::kernel& G, + const std::vector& x, + std::vector& accumulated_derivative, + std::vector& dist) const { + cvm::real norm2 = 0; + for (size_t i = 0; i < num_variables(); ++i) { + dist[i] = 0.5 * variables(i)->dist2_lgrad(x[i], G.m_center[i]) / G.m_sigma[i]; + norm2 += dist[i] * dist[i]; + if (norm2 >= m_cutoff2) { + return 0; + } + } + const cvm::real val = G.m_height * (std::exp(-0.5 * norm2) - m_val_at_cutoff); + // The derivative of norm2 with respect to x + for (size_t i = 0; i < num_variables(); ++i) { + accumulated_derivative[i] -= val * dist[i] / G.m_sigma[i]; + } + return val; +} + +cvm::real colvarbias_opes::getProbAndDerivatives( + const std::vector& cv, std::vector& der_prob) const { + double prob = 0.0; + std::vector dist(num_variables(), 0); + if (!m_nlist) { + if (m_num_threads == 1 || m_kernels.size() < 2 * m_num_threads) { + for (size_t k = 0; k < m_kernels.size(); ++k) { + prob += evaluateKernel(m_kernels[k], cv, der_prob, dist); + } + } else { +#if defined(_OPENMP) + #pragma omp parallel num_threads(m_num_threads) + { + std::vector omp_deriv(der_prob.size(), 0); + std::vector tmp_dist(num_variables()); + #pragma omp for reduction(+:prob) nowait + for (int k = 0; k < static_cast(m_kernels.size()); ++k) { + prob += evaluateKernel(m_kernels[k], cv, omp_deriv, tmp_dist); + } + #pragma omp critical + for (int i = 0; i < static_cast(num_variables()); ++i) { + der_prob[i]+=omp_deriv[i]; + } + #pragma omp single + for (int i = 0; i < static_cast(num_variables()); ++i) { + dist[i] = tmp_dist[i]; + } + } +#elif defined(CMK_SMP) && defined(USE_CKLOOP) + // TODO: Test this once fine-grained parallelization is enabled + std::vector> derivs(m_num_threads, std::vector(num_variables(), 0)); + std::vector> dists(m_num_threads, std::vector(num_variables(), 0)); + auto worker = [&](int start, int end, void* result){ + const int tid = cvm::proxy->smp_thread_id(); + double tmp_prob = 0; + for (int i = start; i <= end; ++i) { + tmp_prob += evaluateKernel(m_kernels[i], cv, derivs[tid], dists[tid]); + } + *(double *)result = tmp_prob; + }; + const size_t numChunks = m_kernels.size(); + const size_t lowerRange = 0; + const size_t upperRange = numChunks - 1; + CkLoop_Parallelize( + numChunks, lowerRange, upperRange, + worker, &prob, CKLOOP_DOUBLE_SUM, NULL); + for (size_t i = 0; i < num_variables(); ++i) { + for (size_t j = 0; j < m_num_threads; ++j) { + if (j == 0) dist[i] = dists[j][i]; + der_prob[i] += derivs[j][i]; + } + } +#else + cvm::error("multiple threads required in OPES, but this binary is not linked with a supported threading library.\n"); +#endif + } + } else { + if (m_num_threads == 1 || m_nlist_index.size() < 2 * m_num_threads) { + for (size_t nk = 0; nk < m_nlist_index.size(); ++nk) { + const size_t k = m_nlist_index[nk]; + prob += evaluateKernel(m_kernels[k], cv, der_prob, dist); + } + } else { +#if defined(_OPENMP) + #pragma omp parallel num_threads(m_num_threads) + { + std::vector omp_deriv(der_prob.size(), 0); + std::vector tmp_dist(num_variables()); + #pragma omp for reduction(+:prob) nowait + for (int nk = 0; nk < static_cast(m_nlist_index.size()); ++nk) { + const size_t k = m_nlist_index[nk]; + prob += evaluateKernel(m_kernels[k], cv, omp_deriv, tmp_dist); + } + #pragma omp critical + for (int i = 0; i < static_cast(num_variables()); ++i) { + der_prob[i]+=omp_deriv[i]; + } + #pragma omp single + for (int i = 0; i < static_cast(num_variables()); ++i) { + dist[i] = tmp_dist[i]; + } + } +#elif defined(CMK_SMP) && defined(USE_CKLOOP) + // TODO: Test this once fine-grained parallelization is enabled + std::vector> derivs(m_num_threads, std::vector(num_variables(), 0)); + std::vector> dists(m_num_threads, std::vector(num_variables(), 0)); + auto worker = [&](int start, int end, void* result){ + const int tid = cvm::proxy->smp_thread_id(); + double tmp_prob = 0; + for (int i = start; i <= end; ++i) { + const size_t k = m_nlist_index[i]; + tmp_prob += evaluateKernel(m_kernels[k], cv, derivs[tid], dists[tid]); + } + *(double *)result = tmp_prob; + }; + const size_t numChunks = m_nlist_index.size(); + const size_t lowerRange = 0; + const size_t upperRange = numChunks - 1; + CkLoop_Parallelize( + numChunks, lowerRange, upperRange, + worker, &prob, CKLOOP_DOUBLE_SUM, NULL); + for (size_t i = 0; i < num_variables(); ++i) { + for (size_t j = 0; j < m_num_threads; ++j) { + if (j == 0) dist[i] = dists[j][i]; + der_prob[i] += derivs[j][i]; + } + } +#else + cvm::error("multiple threads required in OPES, but this binary is not linked with a supported threading library.\n"); +#endif + } + } + prob /= m_kdenorm; + for (size_t i = 0; i < num_variables(); ++i) { + der_prob[i] /= m_kdenorm; + } + return prob; +} + +int colvarbias_opes::calculate_opes() { + if (m_nlist) { + ++m_nlist_steps; + const bool exchange_step = + (comm == multiple_replicas) && + cvm::step_absolute() % shared_freq == 0; + if (exchange_step) { + m_nlist_update = true; + } else { + for (size_t i = 0; i < num_variables(); ++i) { + const cvm::real diff_i2 = variables(i)->dist2(m_cv[i], m_nlist_center[i]); + if (diff_i2 > m_nlist_param[1] * m_nlist_dev2[i]) { + m_nlist_update = true; + break; + } + } + } + if (m_nlist_update) { + updateNlist(m_cv); + } + } + std::vector der_prob(num_variables(), 0); + const cvm::real prob = getProbAndDerivatives(m_cv, der_prob); + const cvm::real bias = m_kbt * m_bias_prefactor * cvm::logn(prob / m_zed + m_epsilon); + bias_energy = bias; + if (is_enabled(f_cvb_apply_force)) { + for (size_t i = 0; i < num_variables(); ++i) { + colvar_forces[i] = -m_kbt * m_bias_prefactor / (prob / m_zed + m_epsilon) * der_prob[i] / m_zed; + } + } + return COLVARS_OK; +} + +int colvarbias_opes::update_opes() { + if (m_adaptive_sigma) { + m_adaptive_counter++; + cvm::step_number tau = m_adaptive_sigma_stride; + if (m_adaptive_counter < m_adaptive_sigma_stride) tau = m_adaptive_counter; + for (size_t i = 0; i < num_variables(); ++i) { + // Welford's online algorithm for standard deviation + const cvm::real diff_i = 0.5 * variables(i)->dist2_lgrad(m_cv[i], m_av_cv[i]); + m_av_cv[i] += diff_i / tau; + m_av_M2[i] += diff_i * 0.5 * variables(i)->dist2_lgrad(m_cv[i], m_av_cv[i]); + } + if (m_adaptive_counter < m_adaptive_sigma_stride && m_counter == 1) { + return COLVARS_OK;; + } + } + if (cvm::step_absolute() % m_pace == 0) { + m_old_kdenorm = m_kdenorm; + m_delta_kernels.clear(); + const size_t old_nker = m_kernels.size(); + // TODO: how could I account for extra biases in Colvars? + const cvm::real log_weight = bias_energy / m_kbt; + cvm::real height = cvm::exp(log_weight); + cvm::real sum_heights = height; + cvm::real sum_heights2 = height * height; + if (m_num_walkers > 1) { + std::vector replica_sum_heights(cvm::proxy->num_replicas() - 1, 0); + // Send all sum_heights to PE 0 + if (cvm::proxy->replica_index() == 0) { + for (int p = 1; p < cvm::proxy->num_replicas(); ++p) { + if (cvm::proxy->replica_comm_recv((char*)&(replica_sum_heights[p - 1]), sizeof(cvm::real), p) != sizeof(cvm::real)) { + return cvm::error("Error: receiving sum of weights from replica " + cvm::to_str(p)); + } + } + } else { + if (cvm::proxy->replica_comm_send((char*)&sum_heights, sizeof(cvm::real), 0) != sizeof(cvm::real)) { + return cvm::error("Error: sending sum of weights to replica 0."); + } + } + cvm::proxy->replica_comm_barrier(); + // PE 0 sum all sum_heights and broadcast + if (cvm::proxy->replica_index() == 0) { + for (auto it = replica_sum_heights.begin(); it != replica_sum_heights.end(); ++it) { + sum_heights += (*it); + } + for (int p = 1; p < cvm::proxy->num_replicas(); ++p) { + if (cvm::proxy->replica_comm_send((char*)&sum_heights, sizeof(cvm::real), p) != sizeof(cvm::real)) { + return cvm::error("Error: sending sum of weights to replica " + cvm::to_str(p)); + } + } + } else { + if (cvm::proxy->replica_comm_recv((char*)&sum_heights, sizeof(cvm::real), 0) != sizeof(cvm::real)) { + return cvm::error("Error: receiving sum of weights from replica 0."); + } + } + cvm::proxy->replica_comm_barrier(); + // Send all sum_heights2 to PE 0 + std::vector replica_sum_heights2(cvm::proxy->num_replicas() - 1, 0); + if (cvm::proxy->replica_index() == 0) { + for (int p = 1; p < cvm::proxy->num_replicas(); ++p) { + if (cvm::proxy->replica_comm_recv((char*)&(replica_sum_heights2[p - 1]), sizeof(cvm::real), p) != sizeof(cvm::real)) { + return cvm::error("Error: getting sum of weights2 from replica " + cvm::to_str(p)); + } + } + } else { + if (cvm::proxy->replica_comm_send((char*)&sum_heights2, sizeof(cvm::real), 0) != sizeof(cvm::real)) { + return cvm::error("Error: sending sum of weights2 from replica."); + } + } + cvm::proxy->replica_comm_barrier(); + // PE 0 sum all sum_heights2 and broadcast + if (cvm::proxy->replica_index() == 0) { + for (auto it = replica_sum_heights2.begin(); it != replica_sum_heights2.end(); ++it) { + sum_heights2 += (*it); + } + for (int p = 1; p < cvm::proxy->num_replicas(); ++p) { + if (cvm::proxy->replica_comm_send((char*)&sum_heights2, sizeof(cvm::real), p) != sizeof(cvm::real)) { + return cvm::error("Error: sending sum of weights2 to replica " + cvm::to_str(p)); + } + } + } else { + if (cvm::proxy->replica_comm_recv((char*)&sum_heights2, sizeof(cvm::real), 0) != sizeof(cvm::real)) { + return cvm::error("Error: receiving sum of weights2 from replica."); + } + } + cvm::proxy->replica_comm_barrier(); + } + m_counter += m_num_walkers; + m_sum_weights += sum_heights; + m_sum_weights2 += sum_heights2; + m_neff = (1 + m_sum_weights) * (1 + m_sum_weights) / (1 + m_sum_weights2); + m_rct = m_kbt * cvm::logn(m_sum_weights / m_counter); + m_traj_line.neff = m_neff; + m_traj_line.rct = m_rct; + if (m_explore) { + m_kdenorm = m_counter; + height = 1.0; + } else { + m_kdenorm = m_sum_weights; + } + std::vector sigma = m_sigma0; + if (m_adaptive_sigma) { + const cvm::real factor = m_explore ? 1.0 : m_biasfactor; + if (m_counter == 1 + m_num_walkers) { + for (size_t i = 0; i < num_variables(); ++i) { + m_av_M2[i] *= m_biasfactor; + } + for (size_t i = 0; i < num_variables(); ++i) { + m_sigma0[i] = std::sqrt(m_av_M2[i] / m_adaptive_counter / factor); + } + if (m_sigma_min.size() == 0) { + for (size_t i = 0; i < num_variables(); ++i) { + if (m_sigma0[i] < 1e-6) { + cvm::error("Adaptive sigma is suspiciously small for CV " + cvm::to_str(i) + "\nManually provide sigma or set a safe sigma_min to avoid possible issues\n"); + return COLVARS_ERROR; + } + } + } else { + for (size_t i = 0; i < num_variables(); ++i) { + m_sigma0[i] = std::max(m_sigma0[i], m_sigma_min[i]); + } + } + } + for (size_t i = 0; i < num_variables(); ++i) { + sigma[i] = std::sqrt(m_av_M2[i] / m_adaptive_counter / factor); + } + if (m_sigma_min.size() == 0) { + bool sigma_less_than_threshold = false; + for (size_t i = 0; i < num_variables(); ++i) { + if (sigma[i] < 1e-6) { + cvm::log("The adaptive sigma is suspiciously small, you should set a safe sigma_min. 1e-6 will be used here\n"); + sigma[i] = 1e-6; + sigma_less_than_threshold = true; + } + } + if (sigma_less_than_threshold) { + m_sigma_min.assign(num_variables(), 1e-6); + } + } else { + for (size_t i = 0; i < num_variables(); ++i) { + sigma[i] = std::max(sigma[i], m_sigma_min[i]); + } + } + } + if (!m_fixed_sigma) { + const cvm::real size = m_explore ? m_counter : m_neff; + const size_t ncv = num_variables(); + const cvm::real s_rescaling = std::pow(size * (ncv + 2.0) / 4, -1.0 / (4.0 + ncv)); + for (size_t i = 0; i < num_variables(); ++i) { + sigma[i] *= s_rescaling; + } + if (m_sigma_min.size() > 0) { + for (size_t i = 0; i < num_variables(); ++i) { + sigma[i] = std::max(sigma[i], m_sigma_min[i]); + } + } + } + // the height should be divided by sqrt(2*pi)*sigma0_, + // but this overall factor would be canceled when dividing by Zed + // thus we skip it altogether, but keep any other sigma rescaling + for (size_t i = 0; i < num_variables(); ++i) { + height *= (m_sigma0[i] / sigma[i]); + } + if (m_num_walkers == 1) { + addKernel(height, m_cv, sigma, log_weight); + } else { + std::vector all_height(m_num_walkers, 0.0); + std::vector all_center(m_num_walkers * num_variables(), 0.0); + std::vector all_sigma(m_num_walkers * num_variables(), 0.0); + std::vector all_logweight(m_num_walkers, 0.0); + const int my_replica = cvm::proxy->replica_index(); + + // Allgather of heights + if (my_replica == 0) { + all_height[0] = height; + for (int p = 1; p < cvm::proxy->num_replicas(); ++p) { + if (cvm::proxy->replica_comm_recv((char*)&(all_height[p]), sizeof(decltype(all_height)::value_type), p) != sizeof(decltype(all_height)::value_type)) { + return cvm::error("Error: on receiving height on replica 0 from replica " + cvm::to_str(p)); + } + } + } else { + if (cvm::proxy->replica_comm_send((char*)&height, sizeof(decltype(height)), 0) != sizeof(cvm::real)) { + return cvm::error("Error: on sending height to replica 0 from replica " + cvm::to_str(my_replica)); + } + } + cvm::proxy->replica_comm_barrier(); + // Broadcast heights + if (my_replica == 0) { + const int send_size = sizeof(decltype(all_height)::value_type) * all_height.size(); + for (int p = 1; p < cvm::proxy->num_replicas(); ++p) { + if (cvm::proxy->replica_comm_send((char*)all_height.data(), send_size, p) != send_size) { + return cvm::error("Error: on sending heights from replica 0 to replica " + cvm::to_str(p)); + } + } + } else { + const int recv_size = sizeof(decltype(all_height)::value_type) * all_height.size(); + if (cvm::proxy->replica_comm_recv((char*)all_height.data(), recv_size, 0) != recv_size) { + return cvm::error("Error: on receiving heights from replica 0 to replica " + cvm::to_str(my_replica)); + } + } + cvm::proxy->replica_comm_barrier(); + + // Allgather of centers + if (my_replica == 0) { + std::copy(m_cv.begin(), m_cv.end(), all_center.begin()); + const int recv_size = sizeof(decltype(m_cv)::value_type) * m_cv.size(); + for (int p = 1; p < cvm::proxy->num_replicas(); ++p) { + cvm::real* recv_start_ptr = &(all_center[p * m_cv.size()]); + if (cvm::proxy->replica_comm_recv((char*)recv_start_ptr, recv_size, p) != recv_size) { + return cvm::error("Error on receiving centers from replica 0 to replica " + cvm::to_str(p)); + } + } + } else { + const int send_size = sizeof(decltype(m_cv)::value_type) * m_cv.size(); + if (cvm::proxy->replica_comm_send((char*)m_cv.data(), send_size, 0) != send_size) { + return cvm::error("Error on sending centers to replica 0 from replica " + cvm::to_str(my_replica)); + } + } + cvm::proxy->replica_comm_barrier(); + // Broadcast centers + if (my_replica == 0) { + const int send_size = sizeof(decltype(all_center)::value_type) * all_center.size(); + for (int p = 1; p < cvm::proxy->num_replicas(); ++p) { + if (cvm::proxy->replica_comm_send((char*)all_center.data(), send_size, p) != send_size) { + return cvm::error("Error on sending centers from replica 0 to replica " + cvm::to_str(p)); + } + } + } else { + const int recv_size = sizeof(decltype(all_center)::value_type) * all_center.size(); + if (cvm::proxy->replica_comm_recv((char*)all_center.data(), recv_size, 0) != recv_size) { + return cvm::error("Error on receiving centers from replica 0 to replica " + cvm::to_str(my_replica)); + } + } + cvm::proxy->replica_comm_barrier(); + + // Allgather of sigmas + if (my_replica == 0) { + std::copy(sigma.begin(), sigma.end(), all_sigma.begin()); + const int recv_size = sizeof(decltype(sigma)::value_type) * sigma.size(); + for (int p = 1; p < cvm::proxy->num_replicas(); ++p) { + cvm::real* recv_start_ptr = &(all_sigma[p * m_cv.size()]); + if (cvm::proxy->replica_comm_recv((char*)recv_start_ptr, recv_size, p) != recv_size) { + return cvm::error("Error on receiving sigmas from replica 0 to replica " + cvm::to_str(p)); + } + } + } else { + const int send_size = sizeof(decltype(sigma)::value_type) * sigma.size(); + if (cvm::proxy->replica_comm_send((char*)sigma.data(), send_size, 0) != send_size) { + return cvm::error("Error on sending sigmas to replica 0 from replica " + cvm::to_str(my_replica)); + } + } + cvm::proxy->replica_comm_barrier(); + // Broadcast sigmas + if (my_replica == 0) { + const int send_size = sizeof(decltype(all_sigma)::value_type) * all_sigma.size(); + for (int p = 1; p < cvm::proxy->num_replicas(); ++p) { + if (cvm::proxy->replica_comm_send((char*)all_sigma.data(), send_size, p) != send_size) { + return cvm::error("Error on sending sigmas from replica 0 to replica " + cvm::to_str(p)); + } + } + } else { + const int recv_size = sizeof(decltype(all_sigma)::value_type) * all_sigma.size(); + if (cvm::proxy->replica_comm_recv((char*)all_sigma.data(), recv_size, 0) != recv_size) { + return cvm::error("Error on receiving sigmas from replica 0 to replica " + cvm::to_str(my_replica)); + } + } + cvm::proxy->replica_comm_barrier(); + + // Allgather of logweights + if (my_replica == 0) { + all_logweight[0] = log_weight; + for (int p = 1; p < cvm::proxy->num_replicas(); ++p) { + if (cvm::proxy->replica_comm_recv((char*)&(all_logweight[p]), sizeof(decltype(all_logweight)::value_type), p) != sizeof(decltype(all_logweight)::value_type)) { + return cvm::error("Error on receiving log_weight on replica 0 from replica " + cvm::to_str(p)); + } + } + } else { + if (cvm::proxy->replica_comm_send((char*)&log_weight, sizeof(decltype(log_weight)), 0) != sizeof(cvm::real)) { + return cvm::error("Error on sending log_weight to replica 0 from replica " + cvm::to_str(my_replica)); + } + } + cvm::proxy->replica_comm_barrier(); + // Broadcast log_weight + if (my_replica == 0) { + const int send_size = sizeof(decltype(all_logweight)::value_type) * all_logweight.size(); + for (int p = 1; p < cvm::proxy->num_replicas(); ++p) { + if (cvm::proxy->replica_comm_send((char*)all_logweight.data(), send_size, p) != send_size) { + return cvm::error("Error on sending log_weight from replica 0 to replica " + cvm::to_str(p)); + } + } + } else { + const int recv_size = sizeof(decltype(all_logweight)::value_type) * all_logweight.size(); + if (cvm::proxy->replica_comm_recv((char*)all_logweight.data(), recv_size, 0) != recv_size) { + return cvm::error("Error on receiving log_weight from replica 0 to replica " + cvm::to_str(my_replica)); + } + } + cvm::proxy->replica_comm_barrier(); + + if (m_nlist) { + std::vector all_nlist_size(m_num_walkers); + const int my_replica = cvm::proxy->replica_index(); + // Get the size of the neighbor list of each replica + if (my_replica == 0) { + all_nlist_size[0] = m_nlist_index.size(); + for (int p = 1; p < cvm::proxy->num_replicas(); ++p) { + if (cvm::proxy->replica_comm_recv((char*)&(all_nlist_size[p]), sizeof(int), p) != sizeof(int)) { + return cvm::error("Error on receiving neighbor list size from replica " + cvm::to_str(p)); + } + } + } else { + const int nlist_size = m_nlist_index.size(); + if (cvm::proxy->replica_comm_send((char*)&nlist_size, sizeof(int), 0) != sizeof(int)) { + return cvm::error("Error on sending neighbor list size from replica " + cvm::to_str(my_replica)); + } + } + cvm::proxy->replica_comm_barrier(); + // Broadcast the neighbor list sizes to all replicas + if (my_replica == 0) { + const int send_size = sizeof(int) * all_nlist_size.size(); + for (int p = 1; p < cvm::proxy->num_replicas(); ++p) { + if (cvm::proxy->replica_comm_send((char*)all_nlist_size.data(), send_size, p) != send_size) { + return cvm::error("Error on sending neighbor list sizes from replica 0 to replica " + cvm::to_str(p)); + } + } + } else { + const int recv_size = sizeof(int) * all_nlist_size.size(); + if (cvm::proxy->replica_comm_recv((char*)all_nlist_size.data(), recv_size, 0) != recv_size) { + return cvm::error("Error on receiving neighbor list sizes to replica " + cvm::to_str(my_replica)); + } + } + cvm::proxy->replica_comm_barrier(); + // Gather all neighbor lists from replicas + const int tot_size = std::accumulate(all_nlist_size.begin(), all_nlist_size.end(), 0); + if (tot_size > 0) { + // Allgatherv all neighbor lists from replicas + std::vector all_nlist_index(tot_size); + if (my_replica == 0) { + std::vector recv_start(m_num_walkers); + // Accumulative sum + recv_start[0] = 0; + std::partial_sum(all_nlist_size.begin(), all_nlist_size.end() - 1, recv_start.begin() + 1); + std::copy(m_nlist_index.begin(), m_nlist_index.end(), all_nlist_index.begin()); + for (int p = 1; p < cvm::proxy->num_replicas(); ++p) { + size_t* recv_start_ptr = &(all_nlist_index[recv_start[p]]); + const int recv_size = all_nlist_size[p] * sizeof(decltype(all_nlist_index)::value_type); + if (cvm::proxy->replica_comm_recv((char*)recv_start_ptr, recv_size, p) != recv_size) { + return cvm::error("Error on receiving neighbor list from replica " + cvm::to_str(p)); + } + } + } else { + const int send_size = sizeof(decltype(m_nlist_index)::value_type) * m_nlist_index.size(); + if (cvm::proxy->replica_comm_send((char*)m_nlist_index.data(), send_size, 0) != send_size) { + return cvm::error("Error on sending neighbor list from replica " + cvm::to_str(my_replica)); + } + } + cvm::proxy->replica_comm_barrier(); + // Broadcast the neighbor list + if (my_replica == 0) { + const int send_size = sizeof(decltype(all_nlist_index)::value_type) * tot_size; + for (int p = 1; p < cvm::proxy->num_replicas(); ++p) { + if (cvm::proxy->replica_comm_send((char*)all_nlist_index.data(), send_size, p) != send_size) { + return cvm::error("Error on sending total neighbor list to replica " + cvm::to_str(p)); + } + } + } else { + const int recv_size = sizeof(decltype(all_nlist_index)::value_type) * tot_size; + if (cvm::proxy->replica_comm_recv((char*)all_nlist_index.data(), recv_size, 0) != recv_size) { + return cvm::error("Error on receiving total neighbor list on replica " + cvm::to_str(my_replica)); + } + } + cvm::proxy->replica_comm_barrier(); + // Deduplicate and sort the merged neighbor list + std::unordered_set all_nlist_index_set; + for (auto it = all_nlist_index.cbegin(); it != all_nlist_index.cend(); ++it) { + all_nlist_index_set.insert(*it); + } + m_nlist_index.assign(all_nlist_index_set.begin(), all_nlist_index_set.end()); + std::sort(m_nlist_index.begin(), m_nlist_index.end()); + } + } + for (size_t w = 0; w < m_num_walkers; ++w) { + std::vector center_w( + all_center.begin() + num_variables() * w, + all_center.begin() + num_variables() * (w + 1)); + std::vector sigma_w( + all_sigma.begin() + num_variables() * w, + all_sigma.begin() + num_variables() * (w + 1)); + addKernel(all_height[w], center_w, sigma_w, all_logweight[w]); + } + } + m_nker = m_kernels.size(); + m_traj_line.nker = m_nker; + if (m_nlist) { + m_nlker = m_nlist_index.size(); + m_traj_line.nlker = m_nlker; + if (m_nlist_pace_reset) { + m_nlist_update = true; + } + } + if (!m_no_zed) { + cvm::real sum_uprob = 0; + const size_t ks = m_kernels.size(); + const size_t ds = m_delta_kernels.size(); + const int num_parallel = 1; // Always 1 + const bool few_kernels = (ks * ks < (3 * ks * ds + 2 * ds * ds * num_parallel + 100)); + if (few_kernels) { + if (m_num_threads == 1) { + for (size_t k = 0; k < m_kernels.size(); ++k) { + for (size_t kk = 0; kk < m_kernels.size(); ++kk) { + sum_uprob += evaluateKernel(m_kernels[kk], m_kernels[k].m_center); + } + } + } else { +#if defined(_OPENMP) + #pragma omp parallel num_threads(m_num_threads) + { + #pragma omp for reduction(+:sum_uprob) nowait + for (int k = 0; k < static_cast(m_kernels.size()); ++k) { + for (int kk = 0; kk < static_cast(m_kernels.size()); ++kk) { + sum_uprob += evaluateKernel(m_kernels[kk], m_kernels[k].m_center); + } + } + } +#elif defined(CMK_SMP) && defined(USE_CKLOOP) + // TODO: Does this work?? + auto worker = [&](int start, int end, void* result) { + double tmp_prob = 0; + for (int i = start; i <= end; ++i) { + for (size_t kk = 0; kk < m_kernels.size(); ++kk) { + tmp_prob += evaluateKernel(m_kernels[kk], m_kernels[i].m_center); + } + } + *(double *)result = tmp_prob; + }; + const size_t numChunks = m_kernels.size(); + const size_t lowerRange = 0; + const size_t upperRange = numChunks - 1; + CkLoop_Parallelize( + numChunks, lowerRange, upperRange, + worker, &sum_uprob, CKLOOP_DOUBLE_SUM, NULL); +#else + cvm::error("OPES cannot run because this binary is not linked with a supported threading library.\n"); +#endif + } + if (num_parallel > 1) { + return cvm::error("Unimplemented feature: OPES in parallel running.\n"); + } + } else { + cvm::real delta_sum_uprob = 0; + if (!m_nlist) { + if (m_num_threads == 1) { + for (size_t i = 0; i < m_kernels.size(); ++i) { + for (size_t d = 0; d < m_delta_kernels.size(); ++d) { + const int sign = m_delta_kernels[d].m_height < 0 ? -1 : 1; + delta_sum_uprob += evaluateKernel(m_delta_kernels[d], m_kernels[i].m_center) + sign * evaluateKernel(m_kernels[i], m_delta_kernels[d].m_center); + } + } + } else { +#if defined(_OPENMP) + #pragma omp parallel num_threads(m_num_threads) + { + #pragma omp for reduction(+:delta_sum_uprob) nowait + for (int i = 0; i < static_cast(m_kernels.size()); ++i) { + for (int d = 0; d < static_cast(m_delta_kernels.size()); ++d) { + const int sign = m_delta_kernels[d].m_height < 0 ? -1 : 1; + delta_sum_uprob += evaluateKernel(m_delta_kernels[d], m_kernels[i].m_center) + sign * evaluateKernel(m_kernels[i], m_delta_kernels[d].m_center); + } + } + } +#elif defined(CMK_SMP) && defined(USE_CKLOOP) + auto worker = [&](int start, int end, void* result) { + double tmp_prob = 0; + for (int i = start; i <= end; ++i) { + for (size_t d = 0; d < m_delta_kernels.size(); ++d) { + const int sign = m_delta_kernels[d].m_height < 0 ? -1 : 1; + tmp_prob += evaluateKernel(m_delta_kernels[d], m_kernels[i].m_center) + sign * evaluateKernel(m_kernels[i], m_delta_kernels[d].m_center); + } + } + *(double *)result = tmp_prob; + }; + const size_t numChunks = m_kernels.size(); + const size_t lowerRange = 0; + const size_t upperRange = numChunks - 1; + CkLoop_Parallelize( + numChunks, lowerRange, upperRange, + worker, &delta_sum_uprob, CKLOOP_DOUBLE_SUM, NULL); +#else + cvm::error("OPES cannot run because this binary is not linked with a supported threading library.\n"); +#endif + } + } else { + if (m_num_threads == 1) { + for (size_t i = 0; i < m_nlist_index.size(); ++i) { + const size_t k = m_nlist_index[i]; + for (size_t d = 0; d < m_delta_kernels.size(); ++d) { + const double sign = m_delta_kernels[d].m_height < 0 ? -1 : 1; + delta_sum_uprob += evaluateKernel(m_delta_kernels[d], m_kernels[k].m_center) + sign * evaluateKernel(m_kernels[k], m_delta_kernels[d].m_center); + } + } + } else { +#if defined(_OPENMP) + #pragma omp parallel num_threads(m_num_threads) + { + #pragma omp for reduction(+:delta_sum_uprob) nowait + for (int i = 0; i < static_cast(m_nlist_index.size()); ++i) { + const size_t k = m_nlist_index[i]; + for (int d = 0; d < static_cast(m_delta_kernels.size()); ++d) { + const double sign = m_delta_kernels[d].m_height < 0 ? -1 : 1; + delta_sum_uprob += evaluateKernel(m_delta_kernels[d], m_kernels[k].m_center) + sign * evaluateKernel(m_kernels[k], m_delta_kernels[d].m_center); + } + } + } +#elif defined(CMK_SMP) && defined(USE_CKLOOP) + auto worker = [&](int start, int end, void* result) { + double tmp_prob = 0; + for (int i = start; i <= end; ++i) { + const size_t k = m_nlist_index[i]; + for (size_t d = 0; d < m_delta_kernels.size(); ++d) { + const double sign = m_delta_kernels[d].m_height < 0 ? -1 : 1; + tmp_prob += evaluateKernel(m_delta_kernels[d], m_kernels[k].m_center) + sign * evaluateKernel(m_kernels[k], m_delta_kernels[d].m_center); + } + } + *(double *)result = tmp_prob; + }; + const size_t numChunks = m_nlist_index.size(); + const size_t lowerRange = 0; + const size_t upperRange = numChunks - 1; + CkLoop_Parallelize( + numChunks, lowerRange, upperRange, + worker, &delta_sum_uprob, CKLOOP_DOUBLE_SUM, NULL); +#else + cvm::error("OPES cannot run because this binary is not linked with a supported threading library.\n"); +#endif + } + } + if (num_parallel > 1) { + return cvm::error("Unimplemented feature: OPES in parallel running.\n"); + } + if (m_num_threads == 1) { + for (size_t d = 0; d < m_delta_kernels.size(); ++d) { + for (size_t dd = 0; dd < m_delta_kernels.size(); ++dd) { + const int sign = m_delta_kernels[d].m_height < 0 ? -1 : 1; + delta_sum_uprob -= sign *evaluateKernel(m_delta_kernels[dd], m_delta_kernels[d].m_center); + } + } + } else { +#if defined(_OPENMP) + #pragma omp parallel num_threads(m_num_threads) + { + #pragma omp for reduction(+:delta_sum_uprob) + for (int d = 0; d < static_cast(m_delta_kernels.size()); ++d) { + for (int dd = 0; dd < static_cast(m_delta_kernels.size()); ++dd) { + const int sign = m_delta_kernels[d].m_height < 0 ? -1 : 1; + delta_sum_uprob -= sign * evaluateKernel(m_delta_kernels[dd], m_delta_kernels[d].m_center); + } + } + } +#elif defined(CMK_SMP) && defined(USE_CKLOOP) + auto worker = [&](int start, int end, void* result) { + double tmp_prob = 0; + for (int d = start; d <= end; ++d) { + for (size_t dd = 0; dd < m_delta_kernels.size(); ++dd) { + const int sign = m_delta_kernels[d].m_height < 0 ? -1 : 1; + tmp_prob += sign * evaluateKernel(m_delta_kernels[dd], m_delta_kernels[d].m_center); + } + } + *(double *)result = tmp_prob; + }; + const size_t numChunks = m_delta_kernels.size(); + const size_t lowerRange = 0; + const size_t upperRange = numChunks - 1; + double tmp = 0; + CkLoop_Parallelize( + numChunks, lowerRange, upperRange, + worker, &tmp, CKLOOP_DOUBLE_SUM, NULL); + delta_sum_uprob -= tmp; +#else + cvm::error("OPES cannot run because this binary is not linked with a supported threading library.\n"); +#endif + } + sum_uprob = m_zed * m_old_kdenorm * old_nker + delta_sum_uprob; + } + m_zed = sum_uprob / m_kdenorm / m_kernels.size(); + m_traj_line.zed = m_zed; + } + if (m_calc_work) { + std::vector dummy(num_variables()); + const cvm::real prob = getProbAndDerivatives(m_cv, dummy); + const cvm::real new_bias = m_kbt * m_bias_prefactor * cvm::logn(prob / m_zed + m_epsilon); + m_work += new_bias - bias_energy; + m_traj_line.work = m_work; + } + } + return COLVARS_OK; +} + +void colvarbias_opes::save_state() { + if (cvm::step_absolute() % cvm::restart_out_freq == 0) { + m_saved_zed = m_zed; + m_saved_sum_weights = m_sum_weights; + m_saved_sum_weights2 = m_sum_weights2; + m_saved_kernels = m_kernels; + } +} + +int colvarbias_opes::update() { + int error_code = COLVARS_OK; + for (size_t i = 0; i < num_variables(); ++i) { + m_cv[i] = variables(i)->value(); + } + error_code |= calculate_opes(); + // NOTE: I don't think that calling dumpStateToFile() after update in + // the PLUMED implementation is correct for step 0, so I save the + // data after calculate() that does not modify the internal state + // of the bias. + save_state(); + if (error_code != COLVARS_OK) return error_code; + if (m_is_first_step) { + // NOTE: Colvars does not allow chainned biases, so I have to implement + // the PRINT here. Even if OPESmetad::update() is skipped we should + // still call Print::update() + writeTrajBuffer(); + if (m_pmf_grid_on) error_code |= collectSampleToPMFGrid(); + m_is_first_step = false; + return COLVARS_OK; + } + error_code |= update_opes(); + if (error_code != COLVARS_OK) return error_code; + writeTrajBuffer(); // Print::update() + if (m_pmf_grid_on) error_code |= collectSampleToPMFGrid(); + return error_code; +} + +int colvarbias_opes::collectSampleToPMFGrid() { + if (m_reweight_grid) { + // Get the bin index + std::vector bin(m_pmf_cvs.size(), 0); + for (size_t i = 0; i < m_pmf_cvs.size(); ++i) { + bin[i] = m_reweight_grid->current_bin_scalar(i); + } + const cvm::real reweighting_factor = cvm::exp(bias_energy / m_kbt); + if (m_reweight_grid->index_ok(bin)) { + m_reweight_grid->acc_value(bin, reweighting_factor); + } + } + return COLVARS_OK; +} + +template OST& colvarbias_opes::write_state_data_template_(OST &os) const { + std::ios_base::fmtflags f; + const bool formatted = !std::is_same::value; + if (formatted) { + f = os.flags(); + os.setf(std::ios::scientific, std::ios::floatfield); + } + write_state_data_key(os, "opes_metad_" + this->name); + auto printFieldReal = [&](const std::string& s, cvm::real x){ + write_state_data_key(os, s, false); + if (formatted) + os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width); + os << x; + if (formatted) + os << "\n"; + }; + auto printFieldULL = [&](const std::string& s, unsigned long long x){ + write_state_data_key(os, s, false); + if (formatted) + os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width); + os << x; + if (formatted) + os << "\n"; + }; + auto printFieldString = [&](const std::string& s, const std::string& x){ + write_state_data_key(os, s, false); + if (formatted) + os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width); + os << x; + if (formatted) + os << "\n"; + }; + std::ostringstream oss; + if (m_inf_biasfactor) { + oss << "inf"; + } else { + oss << m_biasfactor; + } + printFieldString("biasfactor", oss.str()); + printFieldReal("epsilon", m_epsilon); + printFieldReal("kernel_cutoff", cvm::sqrt(m_cutoff2)); + printFieldReal("compression_threshold", m_compression_threshold); + printFieldReal("zed", m_saved_zed); + printFieldReal("sum_weights", m_saved_sum_weights); + printFieldReal("sum_weights2", m_saved_sum_weights2); + printFieldULL("counter", m_counter); + if (m_adaptive_sigma) { + printFieldULL("adaptive_counter", m_adaptive_counter); + for (size_t i = 0; i < num_variables(); ++i) { + printFieldReal("sigma0_" + variables(i)->name, m_sigma0[i]); + printFieldReal("av_cv_" + variables(i)->name, m_av_cv[i]); + printFieldReal("av_M2_" + variables(i)->name, m_av_M2[i]); + } + } + printFieldULL("num_hills", m_saved_kernels.size()); + write_state_data_key(os, "hills", false); + if (formatted) os << "{\n"; + for (size_t k = 0; k < m_saved_kernels.size(); ++k) { + if (formatted) os << "{ "; + os << k; + if (formatted) os << " "; + for (size_t i = 0; i < num_variables(); ++i) { + os << m_saved_kernels[k].m_center[i]; + if (formatted) os << " "; + } + for (size_t i = 0; i < num_variables(); ++i) { + os << m_saved_kernels[k].m_sigma[i]; + if (formatted) os << " "; + } + os << m_saved_kernels[k].m_height; + if (formatted) os << " }\n"; + } + if (formatted) os << "}\n"; + if (formatted) os.setf(f); + if (m_pmf_grid_on) { + write_state_data_key(os, "probability_grid"); + m_reweight_grid->write_raw(os, 8); + } + return os; +} + +std::ostream& colvarbias_opes::write_state_data(std::ostream &os) { + try { + auto& s = write_state_data_template_(os); + return s; + } catch (const std::exception& e) { + cvm::error(e.what()); + } + return os; +} + +cvm::memory_stream& colvarbias_opes::write_state_data(cvm::memory_stream& os) { + try { + auto& s = write_state_data_template_(os); + return s; + } catch (const std::exception& e) { + cvm::error(e.what()); + } + return os; +} + +template IST& colvarbias_opes::read_state_data_template_(IST &is) { + bool const formatted = !std::is_same::value; + std::string tmp_name; + is >> tmp_name; + if (tmp_name.rfind("opes_metad_", 0) != 0) { + throw std::runtime_error("Unknown action name: " + tmp_name + "\n"); + } + auto readFieldString = [&](const std::string& s, std::string& x){ + std::string field; + is >> field; + if (field.compare(s) == 0) { + is >> x; + } else { + throw std::runtime_error("Expect field \"" + s + "\" , but got \"" + field + "\"\n"); + } + }; + auto readFieldReal = [&](const std::string& s, cvm::real& x){ + std::string field; + is >> field; + if (field.compare(s) == 0) { + is >> x; + } else { + throw std::runtime_error("Expect field \"" + s + "\" , but got \"" + field + "\"\n"); + } + }; + auto readFieldULL = [&](const std::string& s, unsigned long long& x){ + std::string field; + is >> field; + if (field.compare(s) == 0) { + is >> x; + } else { + throw std::runtime_error("Expect field \"" + s + "\" , but got \"" + field + "\"\n"); + } + }; + std::string old_biasfactor_str; + cvm::real old_biasfactor; + readFieldString("biasfactor", old_biasfactor_str); + if (old_biasfactor_str == "inf" || old_biasfactor_str == "-inf" || old_biasfactor_str == "+inf" || + old_biasfactor_str == "INF" || old_biasfactor_str == "-INF" || old_biasfactor_str == "+INF") { + old_biasfactor = std::numeric_limits::infinity(); + m_inf_biasfactor = true; + } else { + old_biasfactor = std::stod(old_biasfactor_str); + m_inf_biasfactor = false; + } + if (std::abs(old_biasfactor - m_biasfactor) > 1e-6 * m_biasfactor) { + cvm::log("WARNING: previous bias factor was " + cvm::to_str(old_biasfactor) + + " while now it is " + cvm::to_str(m_biasfactor) + + " (the new one is used).\n"); + } + cvm::real old_epsilon; + readFieldReal("epsilon", old_epsilon); + if (std::abs(old_epsilon - m_epsilon) > 1e-6 * m_epsilon) { + cvm::log("WARNING: previous epsilon was " + cvm::to_str(old_epsilon) + + " while now it is " + cvm::to_str(m_epsilon) + + " (the new one is used).\n"); + } + cvm::real old_cutoff; + readFieldReal("kernel_cutoff", old_cutoff); + if (std::abs(old_cutoff - m_cutoff) > 1e-6 * m_cutoff) { + cvm::log("WARNING: previous cutoff was " + cvm::to_str(old_cutoff) + + " while now it is " + cvm::to_str(m_cutoff) + + " (the new one is used).\n"); + } + m_cutoff2 = m_cutoff * m_cutoff; + cvm::real old_compression_threshold; + readFieldReal("compression_threshold", old_compression_threshold); + if (std::abs(old_compression_threshold - m_compression_threshold) > 1e-6 * m_compression_threshold) { + cvm::log("WARNING: previous cutoff was " + cvm::to_str(old_compression_threshold) + + " while now it is " + cvm::to_str(m_compression_threshold) + + " (the new one is used).\n"); + } + m_compression_threshold2 = m_compression_threshold * m_compression_threshold; + readFieldReal("zed", m_zed); + readFieldReal("sum_weights", m_sum_weights); + readFieldReal("sum_weights2", m_sum_weights2); + unsigned long long tmp_counter = 1; + readFieldULL("counter", tmp_counter); + m_counter = tmp_counter; + if (m_adaptive_sigma) { + readFieldULL("adaptive_counter", tmp_counter); + m_adaptive_counter = tmp_counter; + for (size_t i = 0; i < num_variables(); ++i) { + readFieldReal("sigma0_" + variables(i)->name, m_sigma0[i]); + readFieldReal("av_cv_" + variables(i)->name, m_av_cv[i]); + readFieldReal("av_M2_" + variables(i)->name, m_av_M2[i]); + } + } + unsigned long long kernel_size = 0; + readFieldULL("num_hills", kernel_size); + if (kernel_size > 0) m_kernels.resize(kernel_size); + read_state_data_key(is, "hills"); + auto consume = [&](const std::string& expected_token){ + if (formatted) { + std::string field; + is >> field; + if (field.compare(expected_token) != 0) { + throw std::runtime_error("Expect " + expected_token + " but got " + field + "\n"); + } + } + }; + consume("{"); + for (size_t k = 0; k < m_kernels.size(); ++k) { + consume("{"); + unsigned long long tmp_k = 0; + is >> tmp_k; + if (formatted && k != tmp_k) { + throw std::runtime_error("Corrupt hill data\n"); + } + kernel current_kernel; + current_kernel.m_center.resize(num_variables()); + current_kernel.m_sigma.resize(num_variables()); + for (size_t i = 0; i < num_variables(); ++i) { + is >> current_kernel.m_center[i]; + } + for (size_t i = 0; i < num_variables(); ++i) { + is >> current_kernel.m_sigma[i]; + } + is >> current_kernel.m_height; + m_kernels[k] = current_kernel; + consume("}"); + } + consume("}"); + if (m_pmf_grid_on) { + read_state_data_key(is, "probability_grid"); + m_reweight_grid->read_raw(is); + } + m_kdenorm = m_explore ? m_counter : m_sum_weights; + m_traj_line.rct = m_kbt * cvm::logn(m_sum_weights / m_counter); + m_traj_line.zed = m_zed; + m_traj_line.neff = (1 + m_sum_weights) * (1 + m_sum_weights) / (1 + m_sum_weights2); + m_traj_line.nker = m_kernels.size(); + showInfo(); + return is; +} + +std::istream& colvarbias_opes::read_state_data(std::istream &is) { + try { + auto& ret = read_state_data_template_(is); + return ret; + } catch (const std::exception& e) { + cvm::error(e.what()); + } + return is; +} + +cvm::memory_stream& colvarbias_opes::read_state_data(cvm::memory_stream &is) { + try { + auto& ret = read_state_data_template_(is); + return ret; + } catch (const std::exception& e) { + cvm::error(e.what()); + } + return is; +} + +void colvarbias_opes::addKernel(const double height, const std::vector& center, const std::vector& sigma, const double logweight) { + addKernel(height,center,sigma); + const std::ios_base::fmtflags f = m_kernels_output.flags(); + m_kernels_output << std::right; + // simulation time in ps + m_kernels_output << std::setw(24) << (cvm::step_absolute() * cvm::dt()) * 1e-3; + for (size_t i = 0; i < num_variables(); ++i) { + m_kernels_output << " " << std::setw(24) << std::setprecision(16) << center[i]; + } + for (size_t i = 0; i < num_variables(); ++i) { + m_kernels_output << " " << std::setw(24) << std::setprecision(16) << sigma[i]; + } + m_kernels_output << " " << std::setw(24) << std::setprecision(16) << height; + m_kernels_output << " " << std::setw(24) << std::setprecision(16) << logweight; + m_kernels_output << std::endl; + m_kernels_output.flags(f); +} + +void colvarbias_opes::addKernel(const double height, const std::vector& center, const std::vector& sigma) { + bool no_match = true; + if (m_compression_threshold2 != 0) { + size_t taker_k = getMergeableKernel(center, m_kernels.size()); + if (taker_k < m_kernels.size()) { + no_match = false; + m_delta_kernels.emplace_back(-1 * m_kernels[taker_k].m_height, m_kernels[taker_k].m_center, m_kernels[taker_k].m_sigma); + mergeKernels(m_kernels[taker_k], kernel(height, center, sigma)); + m_delta_kernels.push_back(m_kernels[taker_k]); + if (m_recursive_merge) { + size_t giver_k = taker_k; + taker_k = getMergeableKernel(m_kernels[giver_k].m_center, giver_k); + while (taker_k < m_kernels.size()) { + m_delta_kernels.pop_back(); + m_delta_kernels.emplace_back(-1 * m_kernels[taker_k].m_height, m_kernels[taker_k].m_center, m_kernels[taker_k].m_sigma); + if (taker_k > giver_k) std::swap(taker_k, giver_k); + mergeKernels(m_kernels[taker_k], m_kernels[giver_k]); + m_delta_kernels.push_back(m_kernels[taker_k]); + m_kernels.erase(m_kernels.begin() + giver_k); + if (m_nlist) { + size_t giver_nk = 0; + bool found_giver = false; + for (size_t nk = 0; nk < m_nlist_index.size(); ++nk) { + if (found_giver) m_nlist_index[nk]--; + if (m_nlist_index[nk] == giver_k) { + giver_nk = nk; + found_giver = true; + } + } + if (found_giver == false) { + cvm::error("problem with merging and nlist\n"); + } + m_nlist_index.erase(m_nlist_index.begin() + giver_nk); + } + giver_k = taker_k; + taker_k = getMergeableKernel(m_kernels[giver_k].m_center, giver_k); + } + } + } + } + if (no_match) { + m_kernels.emplace_back(height, center, sigma); + m_delta_kernels.emplace_back(height, center, sigma); + if (m_nlist) m_nlist_index.push_back(m_kernels.size() - 1); + } +} + +void colvarbias_opes::mergeKernels(kernel& k1, const kernel& k2) const { + const double h = k1.m_height + k2.m_height; + for (size_t i = 0; i < k1.m_center.size(); ++i) { + const bool isPeriodic_i = variables(i)->is_enabled(f_cv_periodic); + if (isPeriodic_i) { + k1.m_center[i] = k2.m_center[i] + 0.5 * variables(i)->dist2_lgrad(k1.m_center[i], k2.m_center[i]).real_value; + } + const cvm::real c_i = (k1.m_height * k1.m_center[i] + + k2.m_height * k2.m_center[i]) / h; + const cvm::real ss_k1_part = k1.m_height * (k1.m_sigma[i] * k1.m_sigma[i] + k1.m_center[i] * k1.m_center[i]); + const cvm::real ss_k2_part = k2.m_height * (k2.m_sigma[i] * k2.m_sigma[i] + k2.m_center[i] * k2.m_center[i]); + const cvm::real ss_i = (ss_k1_part + ss_k2_part) / h - c_i * c_i; + if (isPeriodic_i) { + colvarvalue tmp(c_i); + variables(i)->wrap(tmp); + k1.m_center[i] = tmp.real_value; + } else { + k1.m_center[i] = c_i; + } + k1.m_sigma[i] = cvm::sqrt(ss_i); + } + k1.m_height = h; +} + +size_t colvarbias_opes::getMergeableKernel(const std::vector& giver_center, const size_t giver_k) const { + size_t min_k = m_kernels.size(); + cvm::real min_norm2 = m_compression_threshold2; + const int num_parallel = 1; + if (!m_nlist) { + if (m_num_threads == 1) { + for (size_t k = 0; k < m_kernels.size(); ++k) { + if (k == giver_k) continue; + double norm2 = 0; + for (size_t i = 0; i < num_variables(); ++i) { + norm2 += variables(i)->dist2(giver_center[i], m_kernels[k].m_center[i]) / (m_kernels[k].m_sigma[i] * m_kernels[k].m_sigma[i]); + if (norm2 >= min_norm2) break; + } + if (norm2 < min_norm2) { + min_norm2 = norm2; + min_k = k; + } + } + } else { +#if defined(_OPENMP) + #pragma omp parallel num_threads(m_num_threads) + { + int min_k_omp = min_k; + cvm::real min_norm2_omp = m_compression_threshold2; + #pragma omp for nowait + for (int k = 0; k < static_cast(m_kernels.size()); ++k) { + if (k == static_cast(giver_k)) continue; + double norm2 = 0; + for (int i = 0; i < static_cast(num_variables()); ++i) { + norm2 += variables(i)->dist2( giver_center[i], m_kernels[k].m_center[i]) / (m_kernels[k].m_sigma[i] * m_kernels[k].m_sigma[i]); + if (norm2 >= min_norm2_omp) break; + } + if (norm2 < min_norm2_omp) { + min_norm2_omp = norm2; + min_k_omp = k; + } + } + #pragma omp critical + { + if (min_norm2_omp < min_norm2) { + min_norm2 = min_norm2_omp; + min_k = min_k_omp; + } + } + } +#elif defined(CMK_SMP) && defined(USE_CKLOOP) + // NOTE: No existing reduction type for finding the minimum, so I have + // to use such a workaround. + std::vector min_k_smp(m_num_threads, min_k); + std::vector min_norm2_smp(m_num_threads, m_compression_threshold2); + auto worker = [&](int start, int end, void* unused) { + const int tid = cvm::proxy->smp_thread_id(); + for (int k = start; k <= end; ++k) { + if (k == giver_k) continue; + double norm2 = 0; + for (size_t j = 0; j < num_variables(); ++j) { + norm2 += variables(i)->dist2( giver_center[i], m_kernels[k].m_center[i]) / (m_kernels[k].m_sigma[i] * m_kernels[k].m_sigma[i]); + if (norm2 >= min_norm2_smp[tid]) break; + } + if (norm2 < min_norm2_smp[tid]) { + min_norm2_smp[tid] = norm2; + min_k_smp[tid] = k; + } + } + }; + const size_t numChunks = m_kernels.size(); + const size_t lowerRange = 0; + const size_t upperRange = numChunks - 1; + CkLoop_Parallelize( + numChunks, lowerRange, upperRange, + worker, NULL, CKLOOP_NONE, NULL); + const auto it_min = std::min_element(min_norm2_smp.begin(), min_norm2_smp.end()); + min_norm2 = *it_min; + min_k = min_k_smp[std::distance(min_norm2_smp.begin(), it_min)]; +#else + cvm::error("OPES cannot run because this binary is not linked with a supported threading library.\n"); +#endif + } + } else { + if (m_num_threads == 1) { + // size_t min_k_omp = min_k; + // cvm::real min_norm2_omp = m_compression_threshold2; + for (size_t nk = 0; nk < m_nlist_index.size(); ++nk) { + const size_t k = m_nlist_index[nk]; + if (k == giver_k) continue; + double norm2 = 0; + for (size_t i = 0; i < num_variables(); ++i) { + norm2 += variables(i)->dist2(giver_center[i], m_kernels[k].m_center[i]) / (m_kernels[k].m_sigma[i] * m_kernels[k].m_sigma[i]); + if (norm2 >= min_norm2) break; + } + if (norm2 < min_norm2) { + min_norm2 = norm2; + min_k = k; + } + } + } else { +#if defined(_OPENMP) + #pragma omp parallel num_threads(m_num_threads) + { + size_t min_k_omp = min_k; + cvm::real min_norm2_omp = m_compression_threshold2; + #pragma omp for nowait + for (int nk = 0; nk < static_cast(m_nlist_index.size()); ++nk) { + const size_t k = m_nlist_index[nk]; + if (k == giver_k) continue; + double norm2 = 0; + for (int i = 0; i < static_cast(num_variables()); ++i) { + norm2 += variables(i)->dist2(giver_center[i], m_kernels[k].m_center[i]) / (m_kernels[k].m_sigma[i] * m_kernels[k].m_sigma[i]); + if (norm2 >= min_norm2_omp) break; + } + if (norm2 < min_norm2_omp) { + min_norm2_omp = norm2; + min_k_omp = k; + } + } + #pragma omp critical + { + if (min_norm2_omp < min_norm2) { + min_norm2 = min_norm2_omp; + min_k = min_k_omp; + } + } + } +#elif defined(CMK_SMP) && defined(USE_CKLOOP) + // NOTE: No existing reduction type for finding the minimum, so I have + // to use such a workaround. + std::vector min_k_smp(m_num_threads, min_k); + std::vector min_norm2_smp(m_num_threads, m_compression_threshold2); + auto worker = [&](int start, int end, void* unused) { + const int tid = cvm::proxy->smp_thread_id(); + for (int nk = start; nk <= end; ++nk) { + const size_t k = m_nlist_index[nk]; + if (k == giver_k) continue; + double norm2 = 0; + for (size_t j = 0; j < num_variables(); ++j) { + norm2 += variables(i)->dist2( giver_center[i], m_kernels[k].m_center[i]) / (m_kernels[k].m_sigma[i] * m_kernels[k].m_sigma[i]); + if (norm2 >= min_norm2_smp[tid]) break; + } + if (norm2 < min_norm2_smp[tid]) { + min_norm2_smp[tid] = norm2; + min_k_smp[tid] = k; + } + } + }; + const size_t numChunks = m_nlist_index.size(); + const size_t lowerRange = 0; + const size_t upperRange = numChunks - 1; + CkLoop_Parallelize( + numChunks, lowerRange, upperRange, + worker, NULL, CKLOOP_NONE, NULL); + const auto it_min = std::min_element(min_norm2_smp.begin(), min_norm2_smp.end()); + min_norm2 = *it_min; + min_k = min_k_smp[std::distance(min_norm2_smp.begin(), it_min)]; +#else + cvm::error("OPES cannot run because this binary is not linked with a supported threading library.\n"); +#endif + } + } + if (num_parallel > 1) { + cvm::error("The Colvars OPES implementation does not support running OPES in parallel across nodes.\n"); + } + return min_k; +} + +std::string const colvarbias_opes::traj_file_name(const std::string& suffix) const { + return std::string(cvm::output_prefix()+ + ".colvars."+this->name+ + ( (comm != single_replica) ? + ("."+replica_id) : + ("") )+ + suffix); +} + +int colvarbias_opes::write_output_files() { + int error_code = COLVARS_OK; + thread_local static bool firsttime = true; + // Write the kernels + const std::string kernels_filename = traj_file_name(".kernels.dat"); + std::ostream& os_kernels = cvm::proxy->output_stream(kernels_filename, "kernels file"); + const std::ios_base::fmtflags format_kernels = os_kernels.flags(); + if (firsttime) { + os_kernels << "#! FIELDS time "; + for (size_t i = 0; i < num_variables(); ++i) { + os_kernels << variables(i)->name + " "; + } + for (size_t i = 0; i < num_variables(); ++i) { + os_kernels << "sigma_" + variables(i)->name + " "; + } + os_kernels << "height logweight\n"; + // Make sure the action name compatible with the script in https://github.com/invemichele/opes/blob/master/postprocessing/State_from_Kernels.py + if (m_explore) os_kernels << "#! SET action OPES_METAD_EXPLORE_kernels\n"; + else os_kernels << "#! SET action OPES_METAD_kernels\n"; + if (m_inf_biasfactor) { + os_kernels << "#! SET biasfactor " << "inf" << "\n"; + } else { + os_kernels << "#! SET biasfactor " << m_biasfactor << "\n"; + } + os_kernels << "#! SET epsilon " << m_epsilon << "\n"; + os_kernels << "#! SET kernel_cutoff " << m_cutoff << "\n"; + os_kernels << "#! SET compression_threshold " << m_compression_threshold << "\n"; + for (size_t i = 0; i < num_variables(); ++i) { + if (variables(i)->is_enabled(f_cv_periodic)) { + if (variables(i)->is_enabled(f_cv_lower_boundary)) { + os_kernels << "#! SET min_" + variables(i)->name + " " << variables(i)->lower_boundary.real_value << "\n"; + } + if (variables(i)->is_enabled(f_cv_upper_boundary)) { + os_kernels << "#! SET max_" + variables(i)->name + " " << variables(i)->upper_boundary.real_value << "\n"; + } + } + } + } + os_kernels << m_kernels_output.str(); + os_kernels.setf(format_kernels); + error_code |= cvm::proxy->flush_output_stream(kernels_filename); + m_kernels_output.str(""); + m_kernels_output.clear(); + + // Write the trajectory + const std::string traj_filename = traj_file_name(".misc.traj"); + std::ostream& os_traj = cvm::proxy->output_stream(traj_filename, "trajectory of various OPES properties"); + const std::ios_base::fmtflags format_traj = os_traj.flags(); + if (firsttime) { + os_traj << "#! FIELDS time "; + for (size_t i = 0; i < num_variables(); ++i) { + os_traj << variables(i)->name + " "; + } + os_traj << this->name + ".bias "; + os_traj << this->name + ".rct "; + if (!m_no_zed) os_traj << this->name + ".zed "; + os_traj << this->name + ".neff "; + if (m_calc_work) if (!m_no_zed) os_traj << this->name + ".work "; + os_traj << this->name + ".nker "; + if (m_nlist) os_traj << this->name + ".nlker "; + if (m_nlist) os_traj << this->name + ".nlsteps "; + os_traj << "\n"; + for (size_t i = 0; i < num_variables(); ++i) { + if (variables(i)->is_enabled(f_cv_lower_boundary)) { + os_traj << "#! SET min_" + variables(i)->name + " " << variables(i)->lower_boundary.real_value << "\n"; + } + if (variables(i)->is_enabled(f_cv_upper_boundary)) { + os_traj << "#! SET max_" + variables(i)->name + " " << variables(i)->upper_boundary.real_value << "\n"; + } + } + } + os_traj << m_traj_oss.str(); + os_traj.setf(format_traj); + error_code |= cvm::proxy->flush_output_stream(traj_filename); + m_traj_oss.str(""); + m_traj_oss.clear(); + if (firsttime) firsttime = false; + if (m_pmf_grid_on) { + error_code |= computePMF(); + const std::string pmf_filename = traj_file_name(".pmf"); + error_code |= writePMF(m_pmf_grid, pmf_filename, false); + if (comm == multiple_replicas && m_pmf_shared) { + if (cvm::proxy->replica_index() == 0) { + const std::string global_pmf_filename = traj_file_name(".global.pmf"); + error_code |= writePMF(m_global_pmf_grid, global_pmf_filename, false); + } + } + if (m_pmf_hist_freq > 0 && cvm::step_absolute() % m_pmf_hist_freq == 0) { + const std::string pmf_hist_filename = traj_file_name(".hist.pmf"); + error_code |= writePMF(m_pmf_grid, pmf_hist_filename, true); + if (comm == multiple_replicas && m_pmf_shared) { + if (cvm::proxy->replica_index() == 0) { + const std::string global_hist_pmf_filename = traj_file_name(".global.hist.pmf"); + error_code |= writePMF(m_global_pmf_grid, global_hist_pmf_filename, true); + } + } + } + } + // To prevent the case that one replica exits earlier and then destroys all streams + if (comm == multiple_replicas) cvm::proxy->replica_comm_barrier(); + return error_code; +} + +void hist_to_pmf(const cvm::real kbt, const colvar_grid_scalar *hist, std::unique_ptr& pmf) { + // Get the sum of probabilities of all grids + cvm::real norm_factor = 0; + cvm::real max_prob = 0; + auto& prob_data = hist->data; + for (auto it = prob_data.begin(); it != prob_data.end(); ++it) { + norm_factor += (*it); + if ((*it) > max_prob) max_prob = (*it); + } + if (norm_factor > 0) { + const cvm::real min_pmf = (max_prob > 0) ? -1.0 * kbt * cvm::logn(max_prob / norm_factor) : 0; + auto& pmf_data = pmf->data; + for (size_t i = 0; i < pmf_data.size(); ++i) { + if (prob_data[i] > 0) { + pmf_data[i] = -1.0 * kbt * cvm::logn(prob_data[i] / norm_factor) - min_pmf; + } + } + auto max_pmf = *std::max_element(pmf_data.begin(), pmf_data.end()); + for (size_t i = 0; i < pmf_data.size(); ++i) { + if (!(prob_data[i] > 0)) { + pmf_data[i] = max_pmf; + } + } + } +} + +int colvarbias_opes::computePMF() { + // Multiple replica: collect all samples from other replicas + if (comm == multiple_replicas && m_pmf_shared) { + const size_t samples_n = m_reweight_grid->raw_data_num(); + const int msg_size = samples_n * sizeof(cvm::real); + std::vector buffer; + if (cvm::main()->proxy->replica_index() == 0) { + buffer.resize(samples_n * (cvm::proxy->num_replicas() - 1)); + for (int p = 1; p < cvm::proxy->num_replicas(); p++) { + const size_t start_pos = (p - 1) * samples_n; + if (cvm::proxy->replica_comm_recv((char*)&(buffer[start_pos]), msg_size, p) != msg_size) { + return cvm::error("Error getting shared OPES reweighting histogram from replica " + cvm::to_str(p)); + } + } + } else { + if (cvm::proxy->replica_comm_send((char*)(&(m_reweight_grid->data[0])), msg_size, 0) != msg_size) { + return cvm::error("Error sending shared OPES reweighting histogram from replica " + cvm::to_str(cvm::main()->proxy->replica_index())); + } + } + cvm::proxy->replica_comm_barrier(); + // Broadcast m_reweight_grid to all replicas + auto& global_data = m_global_reweight_grid->data; + if (cvm::main()->proxy->replica_index() == 0) { + global_data = m_reweight_grid->data; + // Sum the samples on PE 0 + for (int p = 1; p < cvm::proxy->num_replicas(); p++) { + const size_t start_pos = (p - 1) * samples_n; + for (size_t i = 0 ; i < samples_n; ++i) { + global_data[i] += buffer[start_pos+i]; + } + } + } + } + // Get the sum of probabilities of all grids + hist_to_pmf(m_kbt, m_reweight_grid.get(), m_pmf_grid); + if (comm == multiple_replicas && m_pmf_shared) { + if (cvm::main()->proxy->replica_index() == 0) { + hist_to_pmf(m_kbt, m_global_reweight_grid.get(), m_global_pmf_grid); + } + } + if (comm == multiple_replicas) { + cvm::proxy->replica_comm_barrier(); + } + return COLVARS_OK; +} + +int colvarbias_opes::writePMF(const std::unique_ptr& pmf_grid, const std::string &filename, bool keep_open) { + std::ostream& os = cvm::proxy->output_stream(filename, "output stream of " + filename); + if (!os) { + return COLVARS_FILE_ERROR; + } + pmf_grid->write_multicol(os); + if (!keep_open) { + cvm::proxy->close_output_stream(filename); + } else { + cvm::proxy->flush_output_stream(filename); + } + return COLVARS_OK; +} + +void colvarbias_opes::writeTrajBuffer() { + if (m_traj_output_frequency > 0 && cvm::step_absolute() % m_traj_output_frequency == 0) { + m_traj_oss << std::right; + m_traj_oss << std::scientific << " " << std::setw(cvm::cv_width) << std::setprecision(cvm::cv_prec) << (cvm::step_absolute() * cvm::dt()) * 1e-3; + for (size_t i = 0; i < num_variables(); ++i) { + m_traj_oss << std::scientific << " " << std::setw(cvm::cv_width) << std::setprecision(cvm::cv_prec) << variables(i)->value().real_value; + } + m_traj_oss << std::scientific << " " << std::setw(cvm::cv_width) << std::setprecision(cvm::cv_prec) << bias_energy; + m_traj_oss << std::scientific << " " << std::setw(cvm::cv_width) << std::setprecision(cvm::cv_prec) << m_traj_line.rct; + if (!m_no_zed) m_traj_oss << std::scientific << " " << std::setw(cvm::cv_width) << std::setprecision(cvm::cv_prec) << m_traj_line.zed; + m_traj_oss << std::scientific << " " << std::setw(cvm::cv_width) << std::setprecision(cvm::cv_prec) << m_traj_line.neff; + if (m_calc_work) m_traj_oss << std::scientific << " " << std::setw(cvm::cv_width) << std::setprecision(cvm::cv_prec) << m_traj_line.work; + m_traj_oss << " " << m_traj_line.nker; + if (m_nlist) m_traj_oss << " " << m_traj_line.nlker; + if (m_nlist) m_traj_oss << " " << m_traj_line.nlsteps; + m_traj_oss << "\n"; + } +} + +void colvarbias_opes::updateNlist(const std::vector& center) { + if (m_kernels.empty()) return; + m_nlist_center = center; + m_nlist_index.clear(); + if (m_num_threads == 1 || m_kernels.size() < 2 * m_num_threads) { + for (size_t k = 0; k < m_kernels.size(); ++k) { + cvm::real norm2_k = 0; + for (size_t i = 0; i < num_variables(); ++i) { + norm2_k += variables(i)->dist2(m_nlist_center[i], m_kernels[k].m_center[i]) / (m_kernels[k].m_sigma[i] * m_kernels[k].m_sigma[i]); + } + if (norm2_k <= m_nlist_param[0] * m_cutoff2) { + m_nlist_index.push_back(k); + } + } + } else { +#if defined (_OPENMP) + #pragma omp parallel num_threads(m_num_threads) + { + std::vector private_nlist_index; + #pragma omp for nowait + for (int k = 0; k < static_cast(m_kernels.size()); ++k) { + cvm::real norm2_k = 0; + for (int i = 0; i < static_cast(num_variables()); ++i) { + norm2_k += variables(i)->dist2(m_nlist_center[i], m_kernels[k].m_center[i]) / (m_kernels[k].m_sigma[i] * m_kernels[k].m_sigma[i]); + } + if (norm2_k <= m_nlist_param[0] * m_cutoff2) { + private_nlist_index.push_back(static_cast(k)); + } + } + #pragma omp critical + m_nlist_index.insert(m_nlist_index.end(), private_nlist_index.begin(), private_nlist_index.end()); + } +#elif defined(CMK_SMP) && defined(USE_CKLOOP) + std::vector> private_nlist_index(m_num_threads); + auto worker = [&](int start, int end, void* unused){ + const int tid = cvm::proxy->smp_thread_id(); + for (int k = start; k <= end; ++k) { + cvm::real norm2_k = 0; + for (size_t i = 0; i < num_variables(); ++i) { + norm2_k += variables(i)->dist2(m_nlist_center[i], m_kernels[k].m_center[i]) / (m_kernels[k].m_sigma[i] * m_kernels[k].m_sigma[i]); + } + if (norm2_k <= m_nlist_param[0] * m_cutoff2) { + private_nlist_index[tid].push_back(k); + } + } + }; + const size_t numChunks = m_kernels.size(); + const size_t lowerRange = 0; + const size_t upperRange = numChunks - 1; + CkLoop_Parallelize( + numChunks, lowerRange, upperRange, + worker, NULL, CKLOOP_NONE, NULL); + for (size_t j = 0; j < m_num_threads; ++j) { + m_nlist_index.insert(m_nlist_index.end(), private_nlist_index[i].begin(), private_nlist_index.end()); + } +#else + cvm::error("OPES cannot run because this binary is not linked with a supported threading library.\n"); +#endif + if (m_recursive_merge) { + std::sort(m_nlist_index.begin(), m_nlist_index.end()); + } + } + std::vector dev2(num_variables(), 0); + for (size_t k = 0; k < m_nlist_index.size(); ++k) { + for (size_t i = 0; i < num_variables(); ++i) { + dev2[i] += variables(i)->dist2(m_nlist_center[i], m_kernels[m_nlist_index[k]].m_center[i]); + } + } + for (size_t i = 0; i < num_variables(); ++i) { + if (m_nlist_index.empty()) { + m_nlist_dev2[i] = m_kernels.back().m_sigma[i] * m_kernels.back().m_sigma[i]; + } else { + m_nlist_dev2[i] = dev2[i] / m_nlist_index.size(); + } + } + m_traj_line.nlker = m_nlist_index.size(); + m_traj_line.nlsteps = m_nlist_steps; + m_nlist_steps = 0; + m_nlist_update = false; +} diff --git a/lib/colvars/colvarbias_opes.h b/lib/colvars/colvarbias_opes.h new file mode 100644 index 00000000000..0c52ba2413d --- /dev/null +++ b/lib/colvars/colvarbias_opes.h @@ -0,0 +1,176 @@ +#ifndef COLVARBIAS_OPES_H +#define COLVARBIAS_OPES_H + +// This code is mainly adapted from the PLUMED opes module, which uses the +// LGPLv3 license as shown below: +/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Copyright (c) 2020-2021 of Michele Invernizzi. + + This file is part of the OPES plumed module. + + The OPES plumed module is free software: you can redistribute it and/or modify + it under the terms of the GNU Lesser General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + The OPES plumed module is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License for more details. + + You should have received a copy of the GNU Lesser General Public License + along with plumed. If not, see . ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ + +#include "colvarbias.h" + +#include +#include + +// OPES_METAD implementation: swiped from OPESmetad.cpp of PLUMED +class colvarbias_opes: public colvarbias { +public: + /// The Gaussian kernel data structure + struct kernel { + cvm::real m_height; + std::vector m_center; + std::vector m_sigma; + kernel() {} + kernel(cvm::real h, const std::vector& c, + const std::vector& s): + m_height(h), m_center(c), m_sigma(s) {} + }; + /// Communication between different replicas + enum Communication { + /// One replica (default) + single_replica, + /// Hills added concurrently by several replicas + multiple_replicas + }; + /// Constructor + colvarbias_opes(char const *key); + /// Initializer + int init(std::string const &conf) override; + /// Per-timestep update + int update() override; + /// Save the state to a text file for restarting + std::ostream &write_state_data(std::ostream &os) override; + /// Read the state from a text file for restarting + std::istream &read_state_data(std::istream &is) override; + /// Save the state to a binary file for restarting + cvm::memory_stream &write_state_data(cvm::memory_stream &os) override; + /// Read the state from a binary file for restarting + cvm::memory_stream &read_state_data(cvm::memory_stream &is) override; + /// Write to files at restart steps + int write_output_files() override; +private: + int update_opes(); + int calculate_opes(); + void save_state(); + cvm::real getProbAndDerivatives(const std::vector& cv, std::vector& der_prob) const; + cvm::real evaluateKernel(const kernel& G, const std::vector& x) const; + cvm::real evaluateKernel(const kernel& G, const std::vector& x, std::vector& accumulated_derivative, std::vector& dist) const; + void addKernel(const double height, const std::vector& center, const std::vector& sigma, const double logweight); + void addKernel(const double height, const std::vector& center, const std::vector& sigma); + size_t getMergeableKernel(const std::vector& giver_center, const size_t giver_k) const; + void mergeKernels(kernel& k1, const kernel& k2) const; + void updateNlist(const std::vector& center); + struct traj_line { + double rct; + double zed; + double neff; + double work; + size_t nker; + size_t nlker; + size_t nlsteps; + }; + void writeTrajBuffer(); + void showInfo() const; + template OST &write_state_data_template_(OST &os) const; + template IST &read_state_data_template_(IST &os); + std::string const traj_file_name(const std::string& suffix) const; + int collectSampleToPMFGrid(); + int computePMF(); + int writePMF(const std::unique_ptr& pmf_grid, const std::string &filename, bool keep_open); +private: + cvm::real m_kbt; + cvm::real m_barrier; + cvm::real m_biasfactor; + cvm::real m_bias_prefactor; + cvm::real m_temperature; + cvm::step_number m_pace; + cvm::step_number m_adaptive_sigma_stride; + cvm::step_number m_adaptive_counter; + unsigned long long m_counter; + cvm::real m_compression_threshold; + cvm::real m_compression_threshold2; + bool m_adaptive_sigma; + bool m_fixed_sigma; + bool m_no_zed; + // bool m_restart; + bool m_nlist; + bool m_recursive_merge; + std::vector m_nlist_param; + std::vector m_sigma0; + std::vector m_sigma_min; + cvm::real m_epsilon; + cvm::real m_sum_weights; + cvm::real m_sum_weights2; + cvm::real m_cutoff; + cvm::real m_cutoff2; + cvm::real m_zed; + cvm::real m_old_kdenorm; + cvm::real m_kdenorm; + cvm::real m_val_at_cutoff; + cvm::real m_rct; + cvm::real m_neff; + std::vector m_kernels; + std::vector m_delta_kernels; + std::vector m_av_cv; + std::vector m_av_M2; + std::ostringstream m_kernels_output; + std::vector m_nlist_center; + std::vector m_nlist_index; + std::vector m_nlist_dev2; + size_t m_nlist_steps; + bool m_nlist_update; + bool m_nlist_pace_reset; + size_t m_nker; + bool m_calc_work; + cvm::real m_work; + /// Communication between different replicas + Communication comm; + /// \brief Identifier for this replica + std::string replica_id; + size_t m_num_walkers; + size_t shared_freq; + size_t m_num_threads; + size_t m_nlker; + // size_t m_state_stride; + // std::unordered_map m_kernel_output_components; + std::string m_kernels_output_headers; + cvm::step_number m_traj_output_frequency; + traj_line m_traj_line; + std::ostringstream m_traj_oss; + bool m_is_first_step; + std::vector m_cv; + // For saving states + decltype(m_zed) m_saved_zed; + decltype(m_sum_weights) m_saved_sum_weights; + decltype(m_sum_weights2) m_saved_sum_weights2; + decltype(m_kernels) m_saved_kernels; + // PMF grid from reweighting + bool m_pmf_grid_on; + std::vector m_pmf_cvs; + std::string grid_conf; + std::shared_ptr m_reweight_grid; + std::unique_ptr m_pmf_grid; + cvm::step_number m_pmf_hist_freq; + bool m_pmf_shared; // shared PMF among replicas + std::unique_ptr m_global_reweight_grid; + std::unique_ptr m_global_pmf_grid; + bool m_explore; + bool m_inf_biasfactor; +}; + +#endif // COLVARBIAS_OPES_H diff --git a/lib/colvars/colvarcomp.cpp b/lib/colvars/colvarcomp.cpp index e6729f43a7c..9a056f7dd37 100644 --- a/lib/colvars/colvarcomp.cpp +++ b/lib/colvars/colvarcomp.cpp @@ -261,7 +261,6 @@ int colvar::cvc::init_dependencies() { require_feature_children(f_cvc_explicit_gradient, f_ag_explicit_gradient); init_feature(f_cvc_inv_gradient, "inverse_gradient", f_type_dynamic); - require_feature_self(f_cvc_inv_gradient, f_cvc_gradient); init_feature(f_cvc_debug_gradient, "debug_gradient", f_type_user); require_feature_self(f_cvc_debug_gradient, f_cvc_gradient); @@ -525,7 +524,7 @@ void colvar::cvc::calc_force_invgrads() void colvar::cvc::calc_Jacobian_derivative() { - cvm::error("Error: calculation of inverse gradients is not implemented " + cvm::error("Error: calculation of Jacobian derivatives is not implemented " "for colvar components of type \""+function_type()+"\".\n", COLVARS_NOT_IMPLEMENTED); } @@ -533,8 +532,10 @@ void colvar::cvc::calc_Jacobian_derivative() void colvar::cvc::calc_fit_gradients() { - for (size_t ig = 0; ig < atom_groups.size(); ig++) { - atom_groups[ig]->calc_fit_gradients(); + if (is_enabled(f_cvc_explicit_gradient)) { + for (size_t ig = 0; ig < atom_groups.size(); ig++) { + atom_groups[ig]->calc_fit_gradients(); + } } } diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h index 334fdc1f6e4..53755576c25 100644 --- a/lib/colvars/colvarcomp.h +++ b/lib/colvars/colvarcomp.h @@ -233,8 +233,14 @@ class colvar::cvc /// Forcibly set value of CVC - useful for driving an external coordinate, /// eg. lambda dynamics - inline void set_value(colvarvalue const &new_value) { + inline void set_value(colvarvalue const &new_value, bool now=false) { x = new_value; + // Cache value to be communicated to back-end between time steps + cvm::proxy->set_alch_lambda(x.real_value); + if (now) { + // If requested (e.g. upon restarting), sync to back-end + cvm::proxy->send_alch_lambda(); + } } protected: @@ -1212,9 +1218,11 @@ class colvar::alch_lambda // No atom groups needed public: alch_lambda(); + int init_alchemy(int time_step_factor); virtual ~alch_lambda() {} virtual void calc_value(); - virtual void calc_gradients(); + virtual void calc_force_invgrads(); + virtual void calc_Jacobian_derivative(); virtual void apply_force(colvarvalue const &force); }; diff --git a/lib/colvars/colvarcomp_alchlambda.cpp b/lib/colvars/colvarcomp_alchlambda.cpp index a175ea43e84..29168d87ce2 100644 --- a/lib/colvars/colvarcomp_alchlambda.cpp +++ b/lib/colvars/colvarcomp_alchlambda.cpp @@ -20,22 +20,46 @@ colvar::alch_lambda::alch_lambda() { set_function_type("alchLambda"); - disable(f_cvc_explicit_gradient); - disable(f_cvc_gradient); + provide(f_cvc_explicit_gradient, false); + provide(f_cvc_gradient, false); // Cannot apply forces on this CVC + provide(f_cvc_collect_atom_ids, false); + + provide(f_cvc_inv_gradient); // Projected force is TI derivative + provide(f_cvc_Jacobian); // Zero x.type(colvarvalue::type_scalar); - // Query initial value from back-end + + // Query initial value from back-end; will be overwritten if restarting from a state file cvm::proxy->get_alch_lambda(&x.real_value); } +int colvar::alch_lambda::init_alchemy(int factor) +{ + // We need calculation every time step + // default in Tinker-HP and NAMD2, must be enforced in NAMD3 + // Also checks back-end settings, ie. that alchemy is enabled + // (in NAMD3: alchType TI, computeEnergies at the right frequency) + + // Forbid MTS until fully implemented + if (factor != 1) { + return cvm::error("Error: timeStepFactor > 1 is not yet supported for alchemical variables."); + } + cvm::proxy->request_alch_energy_freq(factor); + + return COLVARS_OK; +} + + void colvar::alch_lambda::calc_value() { - // Special workflow: - // at the beginning of the timestep we get a force instead of calculating the value + // By default, follow external parameter + // This might get overwritten by driving extended dynamics + // (in apply_force() below) + cvm::proxy->get_alch_lambda(&x.real_value); cvm::proxy->get_dE_dlambda(&ft.real_value); - ft.real_value *= -1.0; // Energy derivative to force + ft.real_value *= -1.0; // Convert energy derivative to force // Include any force due to bias on Flambda ft.real_value += cvm::proxy->indirect_lambda_biasing_force; @@ -43,18 +67,23 @@ void colvar::alch_lambda::calc_value() } -void colvar::alch_lambda::calc_gradients() +void colvar::alch_lambda::calc_force_invgrads() { + // All the work is done in calc_value() } -void colvar::alch_lambda::apply_force(colvarvalue const & /* force */) +void colvar::alch_lambda::calc_Jacobian_derivative() { - // new value will be cached and sent at end of timestep - cvm::proxy->set_alch_lambda(x.real_value); + jd = 0.0; } +void colvar::alch_lambda::apply_force(colvarvalue const & /* force */) +{ + // Forces, if any, are applied in colvar::update_extended_Lagrangian() +} + colvar::alch_Flambda::alch_Flambda() { diff --git a/lib/colvars/colvarcomp_angles.cpp b/lib/colvars/colvarcomp_angles.cpp index 56894e9f5c3..0e7aed65eda 100644 --- a/lib/colvars/colvarcomp_angles.cpp +++ b/lib/colvars/colvarcomp_angles.cpp @@ -267,74 +267,22 @@ void colvar::dihedral::calc_value() void colvar::dihedral::calc_gradients() { - cvm::rvector A = cvm::rvector::outer(r12, r23); - cvm::real rA = A.norm(); - cvm::rvector B = cvm::rvector::outer(r23, r34); - cvm::real rB = B.norm(); - cvm::rvector C = cvm::rvector::outer(r23, A); - cvm::real rC = C.norm(); - - cvm::real const cos_phi = (A*B)/(rA*rB); - cvm::real const sin_phi = (C*B)/(rC*rB); - - cvm::rvector f1, f2, f3; - - rB = 1.0/rB; - B *= rB; - - if (cvm::fabs(sin_phi) > 0.1) { - rA = 1.0/rA; - A *= rA; - cvm::rvector const dcosdA = rA*(cos_phi*A-B); - cvm::rvector const dcosdB = rB*(cos_phi*B-A); - // rA = 1.0; - - cvm::real const K = (1.0/sin_phi) * (180.0/PI); - - f1 = K * cvm::rvector::outer(r23, dcosdA); - f3 = K * cvm::rvector::outer(dcosdB, r23); - f2 = K * (cvm::rvector::outer(dcosdA, r12) - + cvm::rvector::outer(r34, dcosdB)); - } - else { - rC = 1.0/rC; - C *= rC; - cvm::rvector const dsindC = rC*(sin_phi*C-B); - cvm::rvector const dsindB = rB*(sin_phi*B-C); - // rC = 1.0; - - cvm::real const K = (-1.0/cos_phi) * (180.0/PI); - - f1.x = K*((r23.y*r23.y + r23.z*r23.z)*dsindC.x - - r23.x*r23.y*dsindC.y - - r23.x*r23.z*dsindC.z); - f1.y = K*((r23.z*r23.z + r23.x*r23.x)*dsindC.y - - r23.y*r23.z*dsindC.z - - r23.y*r23.x*dsindC.x); - f1.z = K*((r23.x*r23.x + r23.y*r23.y)*dsindC.z - - r23.z*r23.x*dsindC.x - - r23.z*r23.y*dsindC.y); - - f3 = cvm::rvector::outer(dsindB, r23); - f3 *= K; - - f2.x = K*(-(r23.y*r12.y + r23.z*r12.z)*dsindC.x - +(2.0*r23.x*r12.y - r12.x*r23.y)*dsindC.y - +(2.0*r23.x*r12.z - r12.x*r23.z)*dsindC.z - +dsindB.z*r34.y - dsindB.y*r34.z); - f2.y = K*(-(r23.z*r12.z + r23.x*r12.x)*dsindC.y - +(2.0*r23.y*r12.z - r12.y*r23.z)*dsindC.z - +(2.0*r23.y*r12.x - r12.y*r23.x)*dsindC.x - +dsindB.x*r34.z - dsindB.z*r34.x); - f2.z = K*(-(r23.x*r12.x + r23.y*r12.y)*dsindC.z - +(2.0*r23.z*r12.x - r12.z*r23.x)*dsindC.x - +(2.0*r23.z*r12.y - r12.z*r23.y)*dsindC.y - +dsindB.y*r34.x - dsindB.x*r34.y); - } + // Eqs. (27i) ~ (27l) from https://doi.org/10.1002/(SICI)1096-987X(19960715)17:9<1132::AID-JCC5>3.0.CO;2-T. + + const cvm::rvector A = cvm::rvector::outer(r12, r23); + const cvm::rvector B = cvm::rvector::outer(r23, r34); + const cvm::real nG = r23.norm(); + const cvm::real A2 = A.norm2(); + const cvm::real B2 = B.norm2(); + + const cvm::real K = 180.0/PI; + const cvm::rvector f1 = K * nG / A2 * A; + const cvm::rvector f2 = K * ((r12 * r23 / (A2 * nG)) * A + (r34 * r23 / (B2 * nG)) * B); + const cvm::rvector f3 = K * nG / B2 * B; group1->set_weighted_gradient(-f1); - group2->set_weighted_gradient(-f2 + f1); - group3->set_weighted_gradient(-f3 + f2); + group2->set_weighted_gradient( f2 + f1); + group3->set_weighted_gradient(-f3 - f2); group4->set_weighted_gradient(f3); } diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp index 319190c385a..6de68264c31 100644 --- a/lib/colvars/colvarcomp_distances.cpp +++ b/lib/colvars/colvarcomp_distances.cpp @@ -384,32 +384,30 @@ void colvar::distance_dir::apply_force(colvarvalue const &force) cvm::real const iprod = force.rvector_value * x.rvector_value; cvm::rvector const force_tang = force.rvector_value - iprod * x.rvector_value; - if (!group1->noforce) - group1->apply_force(-1.0 * force_tang); - - if (!group2->noforce) - group2->apply_force( force_tang); + if (!group1->noforce) { + group1->apply_force(-1.0 / dist_v.norm() * force_tang); + } + if (!group2->noforce) { + group2->apply_force( 1.0 / dist_v.norm() * force_tang); + } } -cvm::real colvar::distance_dir::dist2(colvarvalue const &x1, - colvarvalue const &x2) const +cvm::real colvar::distance_dir::dist2(colvarvalue const &x1, colvarvalue const &x2) const { - return (x1.rvector_value - x2.rvector_value).norm2(); + return x1.dist2(x2); } -colvarvalue colvar::distance_dir::dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const +colvarvalue colvar::distance_dir::dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const { - return colvarvalue((x1.rvector_value - x2.rvector_value), colvarvalue::type_unit3vectorderiv); + return x1.dist2_grad(x2); } -colvarvalue colvar::distance_dir::dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const +colvarvalue colvar::distance_dir::dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const { - return colvarvalue((x2.rvector_value - x1.rvector_value), colvarvalue::type_unit3vectorderiv); + return x2.dist2_grad(x1); } @@ -1005,7 +1003,7 @@ void colvar::rmsd::calc_Jacobian_derivative() for (size_t ia = 0; ia < atoms->size(); ia++) { // Gradient of optimal quaternion wrt current Cartesian position - atoms->rot_deriv->calc_derivative_wrt_group1(ia, nullptr, &dq); + atoms->rot_deriv->calc_derivative_wrt_group1(ia, nullptr, &dq); g11 = 2.0 * (atoms->rot.q)[1]*dq[1]; g22 = 2.0 * (atoms->rot.q)[2]*dq[2]; @@ -1304,7 +1302,7 @@ void colvar::eigenvector::calc_Jacobian_derivative() // Gradient of optimal quaternion wrt current Cartesian position // trick: d(R^-1)/dx = d(R^t)/dx = (dR/dx)^t // we can just transpose the derivatives of the direct matrix - atoms->rot_deriv->calc_derivative_wrt_group1(ia, nullptr, &dq_1); + atoms->rot_deriv->calc_derivative_wrt_group1(ia, nullptr, &dq_1); g11 = 2.0 * quat0[1]*dq_1[1]; g22 = 2.0 * quat0[2]*dq_1[2]; @@ -1403,11 +1401,12 @@ void colvar::cartesian::apply_force(colvarvalue const &force) size_t ia, j; if (!atoms->noforce) { cvm::rvector f; + auto ag_force = atoms->get_group_force_object(); for (ia = 0; ia < atoms->size(); ia++) { for (j = 0; j < dim; j++) { f[axes[j]] = force.vector1d_value[dim*ia + j]; } - (*atoms)[ia].apply_force(f); + ag_force.add_atom_force(ia, f); } } } diff --git a/lib/colvars/colvarcomp_protein.cpp b/lib/colvars/colvarcomp_protein.cpp index f782095148b..832005e2a75 100644 --- a/lib/colvars/colvarcomp_protein.cpp +++ b/lib/colvars/colvarcomp_protein.cpp @@ -28,34 +28,58 @@ colvar::alpha_angles::alpha_angles() int colvar::alpha_angles::init(std::string const &conf) { int error_code = cvc::init(conf); + if (error_code != COLVARS_OK) return error_code; std::string segment_id; - get_keyval(conf, "psfSegID", segment_id, std::string("MAIN")); - std::vector residues; - { - std::string residues_conf = ""; - key_lookup(conf, "residueRange", &residues_conf); + + bool b_use_index_groups = false; + cvm::atom_group group_CA, group_N, group_O; + + std::string residues_conf = ""; + std::string prefix; + + // residueRange is mandatory for the topology-based case + if (key_lookup(conf, "residueRange", &residues_conf)) { if (residues_conf.size()) { std::istringstream is(residues_conf); int initial, final; char dash; if ( (is >> initial) && (initial > 0) && - (is >> dash) && (dash == '-') && - (is >> final) && (final > 0) ) { + (is >> dash) && (dash == '-') && + (is >> final) && (final > 0) ) { for (int rnum = initial; rnum <= final; rnum++) { residues.push_back(rnum); } } } else { - error_code |= - cvm::error("Error: no residues defined in \"residueRange\".\n", COLVARS_INPUT_ERROR); + return cvm::error("Error: no residues defined in \"residueRange\".\n", COLVARS_INPUT_ERROR); } - } - if (residues.size() < 5) { - error_code |= cvm::error("Error: not enough residues defined in \"residueRange\".\n", - COLVARS_INPUT_ERROR); + if (residues.size() < 5) { + return cvm::error("Error: not enough residues defined in \"residueRange\".\n", COLVARS_INPUT_ERROR); + } + get_keyval(conf, "psfSegID", segment_id, std::string("MAIN")); + + } else { + b_use_index_groups = true; + get_keyval(conf, "prefix", prefix, "alpha_"); + + // Not all groups are mandatory, parse silently + group_CA.add_index_group(prefix + "CA", true); + group_N.add_index_group(prefix + "N", true); + group_O.add_index_group(prefix + "O", true); + int na = group_CA.size(); + int nn = group_N.size(); + int no = group_O.size(); + if ((nn != 0 || no != 0) && (nn != no)) { + return cvm::error("Error: If either is provided, atom groups " + prefix + "N and " + prefix + "O must have the same number of atoms.", + COLVARS_INPUT_ERROR); + } + if (nn != 0 && na != 0 && nn != na) { + return cvm::error("Error: If both are provided, atom groups " + prefix + "N and " + prefix + "CA must have the same number of atoms.", + COLVARS_INPUT_ERROR); + } } std::string const &sid = segment_id; @@ -64,8 +88,7 @@ int colvar::alpha_angles::init(std::string const &conf) get_keyval(conf, "hBondCoeff", hb_coeff, hb_coeff); if ((hb_coeff < 0.0) || (hb_coeff > 1.0)) { - error_code |= - cvm::error("Error: hBondCoeff must be defined between 0 and 1.\n", COLVARS_INPUT_ERROR); + return cvm::error("Error: hBondCoeff must be defined between 0 and 1.\n", COLVARS_INPUT_ERROR); } @@ -73,14 +96,29 @@ int colvar::alpha_angles::init(std::string const &conf) get_keyval(conf, "angleTol", theta_tol, theta_tol); if (hb_coeff < 1.0) { - - for (size_t i = 0; i < residues.size()-2; i++) { - theta.push_back(new colvar::angle(cvm::atom(r[i ], "CA", sid), - cvm::atom(r[i+1], "CA", sid), - cvm::atom(r[i+2], "CA", sid))); - register_atom_group(theta.back()->atom_groups[0]); - register_atom_group(theta.back()->atom_groups[1]); - register_atom_group(theta.back()->atom_groups[2]); + if (b_use_index_groups) { + if (group_CA.size() < 5) { + return cvm::error("Not enough atoms (" + cvm::to_str(group_CA.size()) + ") in index group \"" + prefix + "CA\"", + COLVARS_INPUT_ERROR); + } + for (size_t i = 0; i < group_CA.size()-2; i++) { + // Note: the angle constructor constructs copies of the atom objects + theta.push_back(new colvar::angle(group_CA[i], + group_CA[i+1], + group_CA[i+2])); + register_atom_group(theta.back()->atom_groups[0]); + register_atom_group(theta.back()->atom_groups[1]); + register_atom_group(theta.back()->atom_groups[2]); + } + } else { + for (size_t i = 0; i < residues.size()-2; i++) { + theta.push_back(new colvar::angle(cvm::atom(r[i ], "CA", sid), + cvm::atom(r[i+1], "CA", sid), + cvm::atom(r[i+2], "CA", sid))); + register_atom_group(theta.back()->atom_groups[0]); + register_atom_group(theta.back()->atom_groups[1]); + register_atom_group(theta.back()->atom_groups[2]); + } } } else { @@ -93,14 +131,27 @@ int colvar::alpha_angles::init(std::string const &conf) get_keyval(conf, "hBondExpDenom", ed, ed); if (hb_coeff > 0.0) { - - for (size_t i = 0; i < residues.size()-4; i++) { - hb.push_back(new colvar::h_bond(cvm::atom(r[i ], "O", sid), - cvm::atom(r[i+4], "N", sid), - r0, en, ed)); - register_atom_group(hb.back()->atom_groups[0]); + if (b_use_index_groups) { + if (group_N.size() < 5) { + return cvm::error("Not enough atoms (" + cvm::to_str(group_N.size()) + ") in index group \"" + prefix + "N\"", + COLVARS_INPUT_ERROR); + } + for (size_t i = 0; i < group_N.size()-4; i++) { + // Note: we need to call the atom copy constructor here because + // the h_bond constructor does not make copies of the provided atoms + hb.push_back(new colvar::h_bond(cvm::atom(group_O[i]), + cvm::atom(group_N[i+4]), + r0, en, ed)); + register_atom_group(hb.back()->atom_groups[0]); + } + } else { + for (size_t i = 0; i < residues.size()-4; i++) { + hb.push_back(new colvar::h_bond(cvm::atom(r[i ], "O", sid), + cvm::atom(r[i+4], "N", sid), + r0, en, ed)); + register_atom_group(hb.back()->atom_groups[0]); + } } - } else { cvm::log("The hBondCoeff specified will disable the hydrogen bond terms.\n"); } @@ -290,41 +341,62 @@ int colvar::dihedPC::init(std::string const &conf) if (cvm::debug()) cvm::log("Initializing dihedral PC object.\n"); + bool b_use_index_groups = false; std::string segment_id; - get_keyval(conf, "psfSegID", segment_id, std::string("MAIN")); - std::vector residues; - { - std::string residues_conf = ""; - key_lookup(conf, "residueRange", &residues_conf); + size_t n_residues; + std::string residues_conf = ""; + std::string prefix; + cvm::atom_group group_CA, group_N, group_C; + + // residueRange is mandatory for the topology-based case + if (key_lookup(conf, "residueRange", &residues_conf)) { if (residues_conf.size()) { std::istringstream is(residues_conf); int initial, final; char dash; if ( (is >> initial) && (initial > 0) && - (is >> dash) && (dash == '-') && - (is >> final) && (final > 0) ) { + (is >> dash) && (dash == '-') && + (is >> final) && (final > 0) ) { for (int rnum = initial; rnum <= final; rnum++) { residues.push_back(rnum); } } } else { - error_code |= - cvm::error("Error: no residues defined in \"residueRange\".\n", COLVARS_INPUT_ERROR); + return cvm::error("Error: no residues defined in \"residueRange\".\n", COLVARS_INPUT_ERROR); } - } + n_residues = residues.size(); + get_keyval(conf, "psfSegID", segment_id, std::string("MAIN")); - if (residues.size() < 2) { + } else { + + b_use_index_groups = true; + get_keyval(conf, "prefix", prefix, "dihed_"); + + // All three groups are required + group_CA.add_index_group(prefix + "CA"); + group_N.add_index_group(prefix + "N"); + group_C.add_index_group(prefix + "C"); + int na = group_CA.size(); + int nn = group_N.size(); + int nc = group_C.size(); + if ((nn != na || na != nc)) { + return cvm::error("Error: atom groups " + prefix + "N, " + prefix + "CA, and " + prefix + + "C must have the same number of atoms.", COLVARS_INPUT_ERROR); + } + n_residues = nn; + } + if (n_residues < 2) { error_code |= - cvm::error("Error: dihedralPC requires at least two residues.\n", COLVARS_INPUT_ERROR); + cvm::error("Error: dihedralPC requires at least two residues.\n", COLVARS_INPUT_ERROR); } std::string const &sid = segment_id; std::vector const &r = residues; std::string vecFileName; - int vecNumber; if (get_keyval(conf, "vectorFile", vecFileName, vecFileName)) { + int vecNumber; get_keyval(conf, "vectorNumber", vecNumber, 0); if (vecNumber < 1) { error_code |= @@ -339,9 +411,8 @@ int colvar::dihedPC::init(std::string const &conf) } // TODO: adapt to different formats by setting this flag - bool eigenvectors_as_columns = true; - - if (eigenvectors_as_columns) { + // bool eigenvectors_as_columns = true; + // if (eigenvectors_as_columns) { // Carma-style dPCA file std::string line; cvm::real c; @@ -352,9 +423,7 @@ int colvar::dihedPC::init(std::string const &conf) for (int i=0; i> c; coeffs.push_back(c); } - } -/* TODO Uncomment this when different formats are recognized - else { + /* } else { // Uncomment this when different formats are recognized // Eigenvectors as lines // Skip to the right line for (int i = 1; iatom_groups[0]); register_atom_group(theta.back()->atom_groups[1]); register_atom_group(theta.back()->atom_groups[2]); register_atom_group(theta.back()->atom_groups[3]); // Phi (next res) - theta.push_back(new colvar::dihedral(cvm::atom(r[i ], "C", sid), - cvm::atom(r[i+1], "N", sid), - cvm::atom(r[i+1], "CA", sid), - cvm::atom(r[i+1], "C", sid))); + if (b_use_index_groups) { + theta.push_back(new colvar::dihedral(group_C[i], + group_N[i+1], + group_CA[i+1], + group_C[i+1])); + } else { + theta.push_back(new colvar::dihedral(cvm::atom(r[i ], "C", sid), + cvm::atom(r[i+1], "N", sid), + cvm::atom(r[i+1], "CA", sid), + cvm::atom(r[i+1], "C", sid))); + } register_atom_group(theta.back()->atom_groups[0]); register_atom_group(theta.back()->atom_groups[1]); register_atom_group(theta.back()->atom_groups[2]); diff --git a/lib/colvars/colvarcomp_rotations.cpp b/lib/colvars/colvarcomp_rotations.cpp index a04ace851a0..766a0870d18 100644 --- a/lib/colvars/colvarcomp_rotations.cpp +++ b/lib/colvars/colvarcomp_rotations.cpp @@ -137,11 +137,14 @@ void colvar::orientation::apply_force(colvarvalue const &force) if (!atoms->noforce) { rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); cvm::vector1d dq0_2; + auto ag_force = atoms->get_group_force_object(); for (size_t ia = 0; ia < atoms->size(); ia++) { - rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); - for (size_t i = 0; i < 4; i++) { - (*atoms)[ia].apply_force(FQ[i] * dq0_2[i]); - } + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); + const auto f_ia = FQ[0] * dq0_2[0] + + FQ[1] * dq0_2[1] + + FQ[2] * dq0_2[2] + + FQ[3] * dq0_2[3]; + ag_force.add_atom_force(ia, f_ia); } } } @@ -205,7 +208,7 @@ void colvar::orientation_angle::calc_gradients() rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { - rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); (*atoms)[ia].grad = (dxdq0 * dq0_2[0]); } } @@ -265,7 +268,7 @@ void colvar::orientation_proj::calc_gradients() rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { - rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); (*atoms)[ia].grad = (dxdq0 * dq0_2[0]); } } @@ -314,7 +317,7 @@ void colvar::tilt::calc_gradients() cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { (*atoms)[ia].grad = cvm::rvector(0.0, 0.0, 0.0); - rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); for (size_t iq = 0; iq < 4; iq++) { (*atoms)[ia].grad += (dxdq[iq] * dq0_2[iq]); } @@ -351,7 +354,7 @@ void colvar::spin_angle::calc_gradients() cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { (*atoms)[ia].grad = cvm::rvector(0.0, 0.0, 0.0); - rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); for (size_t iq = 0; iq < 4; iq++) { (*atoms)[ia].grad += (dxdq[iq] * dq0_2[iq]); } @@ -399,7 +402,7 @@ void colvar::euler_phi::calc_gradients() rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { - rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); (*atoms)[ia].grad = (dxdq0 * dq0_2[0]) + (dxdq1 * dq0_2[1]) + (dxdq2 * dq0_2[2]) + @@ -448,7 +451,7 @@ void colvar::euler_psi::calc_gradients() rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { - rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); (*atoms)[ia].grad = (dxdq0 * dq0_2[0]) + (dxdq1 * dq0_2[1]) + (dxdq2 * dq0_2[2]) + @@ -495,7 +498,7 @@ void colvar::euler_theta::calc_gradients() rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { - rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); (*atoms)[ia].grad = (dxdq0 * dq0_2[0]) + (dxdq1 * dq0_2[1]) + (dxdq2 * dq0_2[2]) + diff --git a/lib/colvars/colvarcomp_torchann.cpp b/lib/colvars/colvarcomp_torchann.cpp new file mode 100644 index 00000000000..7b83baf9b6e --- /dev/null +++ b/lib/colvars/colvarcomp_torchann.cpp @@ -0,0 +1,233 @@ +// -*- c++ -*- + +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/Colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. + +#include "colvar.h" +#include "colvarcomp.h" +#include "colvarmodule.h" +#include "colvarparse.h" +#include "colvarvalue.h" + +#include "colvarcomp_torchann.h" + + +#ifdef COLVARS_TORCH + +colvar::torchANN::torchANN() +{ + set_function_type("torchANN"); + provide(f_cvc_periodic); +} + +colvar::torchANN::~torchANN() {} + + +int colvar::torchANN::init(std::string const &conf) { + + int error_code = linearCombination::init(conf); + + std::string model_file ; + get_keyval(conf, "modelFile", model_file, std::string("")); + try { + nn = torch::jit::load(model_file); + nn.to(torch::kCPU); + cvm::log("torch model loaded.") ; + } catch (const std::exception & e) { + return cvm::error("Error: couldn't load libtorch model (see below).\n" + cvm::to_str(e.what()), + COLVARS_INPUT_ERROR); + } + + auto const legacy_keyword = get_keyval(conf, "m_output_index", m_output_index, m_output_index); + if (legacy_keyword) { + cvm::log("Warning: m_output_index is a deprecated keyword, please use output_component instead.\n"); + } + get_keyval(conf, "output_component", m_output_index, m_output_index); + + get_keyval(conf, "doubleInputTensor", use_double_input, use_double_input); + //get_keyval(conf, "useGPU", use_gpu, false); + + cvc_indices.resize(cv.size(),0); + + size_t num_inputs = 0; + // compute total number of inputs of neural network + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) + { + num_inputs += cv[i_cv]->value().size() ; + if (i_cv < cv.size() - 1) + cvc_indices[i_cv+1] = num_inputs; + } + cvm::log("Input dimension of model: " + cvm::to_str(num_inputs)); + + // initialize the input tensor + auto options = torch::TensorOptions().dtype(torch::kFloat32).requires_grad(true); + + /* + if (use_gpu) { + if (torch::cuda::is_available()) { + try { + nn.to(torch::kCUDA); + } catch(const std::exception & e) { + cvm::error("Failed to move model to GPU."); + use_gpu = false; + } + } else { + use_gpu = false; + cvm::log("GPU not available."); + } + } + + if (use_gpu) { + options = options.device(torch::kCUDA); + if (use_double_input) { + cvm::log("Data type reset to Float for GPU computation!"); + use_double_input = false; + } + } + */ + + if (use_double_input) { // set type to double + options = options.dtype(torch::kFloat64); + nn.to(torch::kFloat64); + cvm::log("Model's dtype: kFloat64."); + } else { + cvm::log("Model's dtype: kFloat32."); + } + + input_tensor = torch::zeros({1,(long int) num_inputs}, options); + + try { // test the model + std::vector inputs={input_tensor}; + nn_outputs = nn.forward(inputs).toTensor()[0][m_output_index]; + cvm::log("Evaluating model with zero tensor succeeded."); + } catch (const std::exception & e) { + error_code |= cvm::error("Error: evaluating model with zero tensor failed (see below).\n" + + cvm::to_str(e.what()), + COLVARS_INPUT_ERROR); + } + + return error_code; +} + + +void colvar::torchANN::calc_value() { + + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) + cv[i_cv]->calc_value(); + + /* + if (use_gpu) + input_tensor = input_tensor.to(torch::kCPU); + */ + + // set input tensor with no_grad + { + torch::NoGradGuard no_grad; + size_t l = 0; + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + const colvarvalue& current_cv_value = cv[i_cv]->value(); + if (current_cv_value.type() == colvarvalue::type_scalar) { + input_tensor[0][l++] = cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)); + } else { + for (size_t j_elem = 0; j_elem < current_cv_value.size(); ++j_elem) + input_tensor[0][l++] = cv[i_cv]->sup_coeff * current_cv_value[j_elem]; + } + } + } + + /* + if (use_gpu) + input_tensor = input_tensor.to(torch::kCUDA); + */ + + std::vector inputs={input_tensor}; + + // evaluate the value of function + nn_outputs = nn.forward(inputs).toTensor()[0][m_output_index]; + + input_grad = torch::autograd::grad({nn_outputs}, {input_tensor})[0][0]; + + /* + if (use_gpu) + input_grad = input_grad.to(torch::kCPU); + */ + + x = nn_outputs.item() ; + + this->wrap(x); + +} + +void colvar::torchANN::calc_gradients() { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + cv[i_cv]->calc_gradients(); + if (cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { + const cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + // get the initial index of this cvc + size_t l = cvc_indices[i_cv]; + for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) { + // get derivative of neural network wrt its input + const cvm::real factor = input_grad[l+j_elem].item(); + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + for (size_t l_atom = 0; l_atom < (cv[i_cv]->atom_groups)[k_ag]->size(); ++l_atom) { + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = factor_polynomial * factor * (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad; + } + } + } + } + } +} + +void colvar::torchANN::apply_force(colvarvalue const &force) { + + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // If this CV uses explicit gradients, then atomic gradients is already calculated + // We can apply the force to atom groups directly + if (cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + (cv[i_cv]->atom_groups)[k_ag]->apply_colvar_force(force.real_value); + } + } else { + const colvarvalue& current_cv_value = cv[i_cv]->value(); + colvarvalue cv_force(current_cv_value); + cv_force.reset(); + const cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + // get the initial index of this cvc + size_t l = cvc_indices[i_cv]; + for (size_t j_elem = 0; j_elem < current_cv_value.size(); ++j_elem) { + cv_force[j_elem] = factor_polynomial * input_grad[l+j_elem].item() * force.real_value; + } + cv[i_cv]->apply_force(cv_force); + } + } +} + + +#else + +colvar::torchANN::torchANN() +{ + set_function_type("torchANN"); +} + +colvar::torchANN::~torchANN() {} + +int colvar::torchANN::init(std::string const &conf) { + + return cvm::error( + "torchANN requires the libtorch library, but it is not enabled during compilation.\n" + "Please refer to the Compilation Notes section of the Colvars manual for more " + "information.\n", + COLVARS_NOT_IMPLEMENTED); + +} + +void colvar::torchANN::calc_value() +{ +} + +#endif diff --git a/lib/colvars/colvarcomp_torchann.h b/lib/colvars/colvarcomp_torchann.h new file mode 100644 index 00000000000..ae241edbcce --- /dev/null +++ b/lib/colvars/colvarcomp_torchann.h @@ -0,0 +1,63 @@ +// -*- c++ -*- + +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/Colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. +// +#ifndef COLVARCOMP_TORCH_H +#define COLVARCOMP_TORCH_H + +// Declaration of torchann + +#include + +#include "colvar.h" +#include "colvarcomp.h" +#include "colvarmodule.h" + +#ifdef COLVARS_TORCH + +#include +#include + +class colvar::torchANN + : public colvar::linearCombination +{ +protected: + torch::jit::script::Module nn; + /// the index of nn output component + size_t m_output_index = 0; + bool use_double_input = false; + //bool use_gpu; + // 1d tensor, concatenation of values of sub-cvcs + torch::Tensor input_tensor; + torch::Tensor nn_outputs; + torch::Tensor input_grad; + // record the initial index of of sub-cvcs in input_tensor + std::vector cvc_indices; +public: + torchANN(); + virtual ~torchANN(); + virtual int init(std::string const &conf); + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; + +#else + +class colvar::torchANN + : public colvar::cvc +{ +public: + torchANN(); + virtual ~torchANN(); + virtual int init(std::string const &conf); + virtual void calc_value(); +}; +#endif // COLVARS_TORCH checking + +#endif diff --git a/lib/colvars/colvardeps.cpp b/lib/colvars/colvardeps.cpp index 46b79175693..3ba3209000e 100644 --- a/lib/colvars/colvardeps.cpp +++ b/lib/colvars/colvardeps.cpp @@ -92,6 +92,8 @@ void colvardeps::restore_children_deps() { void colvardeps::provide(int feature_id, bool truefalse) { feature_states[feature_id].available = truefalse; + // Make sure that we don't leave this feature enabled + if (!truefalse) disable(feature_id); } @@ -123,8 +125,9 @@ bool colvardeps::get_keyval_feature(colvarparse *cvp, int colvardeps::enable(int feature_id, - bool dry_run /* default: false */, - bool toplevel /* default: true */) + bool dry_run /* default: false */, + bool toplevel /* default: true */, + bool error /*default: false */) { int res; size_t i, j; @@ -137,9 +140,12 @@ int colvardeps::enable(int feature_id, feature *f = features()[feature_id]; feature_state *fs = &feature_states[feature_id]; + // dry_run can be true because parent object is not active, yet we are displaying an error message + // then error is set to true + if (cvm::debug()) { cvm::log("DEPS: " + description + - (dry_run ? " testing " : " enabling ") + + (dry_run ? " testing " : " enabling ") + (error ? " [error] " : "") + "\"" + f->description +"\"\n"); } @@ -159,7 +165,7 @@ int colvardeps::enable(int feature_id, (is_dynamic(feature_id) ? "Dynamic" : "User-controlled"); if (!fs->available) { - if (!dry_run) { + if (!dry_run || error) { if (toplevel) { cvm::error("Error: " + feature_type_descr + " feature unavailable: \"" + f->description + "\" in " + description + ".\n"); @@ -172,7 +178,7 @@ int colvardeps::enable(int feature_id, } if (!toplevel && !is_dynamic(feature_id)) { - if (!dry_run) { + if (!dry_run || error) { cvm::log(feature_type_descr + " feature \"" + f->description + "\" cannot be enabled automatically in " + description + ".\n"); if (is_user(feature_id)) { @@ -189,7 +195,7 @@ int colvardeps::enable(int feature_id, if (cvm::debug()) cvm::log(f->description + " requires exclude " + g->description + "\n"); if (is_enabled(f->requires_exclude[i])) { - if (!dry_run) { + if (!dry_run || error) { cvm::log("Feature \"" + f->description + "\" is incompatible with \"" + g->description + "\" in " + description + ".\n"); if (toplevel) { @@ -204,10 +210,14 @@ int colvardeps::enable(int feature_id, for (i=0; irequires_self.size(); i++) { if (cvm::debug()) cvm::log(f->description + " requires self " + features()[f->requires_self[i]]->description + "\n"); - res = enable(f->requires_self[i], dry_run, false); + res = enable(f->requires_self[i], dry_run, false, error); if (res != COLVARS_OK) { - if (!dry_run) { - cvm::log("...required by \"" + f->description + "\" in " + description + "\n"); + if (!dry_run || error) { + if (toplevel) { + cvm::log("Cannot enable \"" + f->description + "\" in " + description + "\n"); + } else { + cvm::log("...required by \"" + f->description + "\" in " + description + "\n"); + } if (toplevel) { cvm::error("Error: Failed dependency in " + description + ".\n"); } @@ -225,11 +235,11 @@ int colvardeps::enable(int feature_id, int g = f->requires_alt[i][j]; if (cvm::debug()) cvm::log(f->description + " requires alt " + features()[g]->description + "\n"); - res = enable(g, true, false); // see if available + res = enable(g, true, false, error); // see if available if (res == COLVARS_OK) { ok = true; - if (!dry_run) { - enable(g, false, false); // Require again, for real + if (!dry_run || error) { + enable(g, false, false, error); // Require again, for real fs->alternate_refs.push_back(g); // We remember we enabled this // so we can free it if this feature gets disabled } @@ -245,7 +255,7 @@ int colvardeps::enable(int feature_id, for (j=0; jrequires_alt[i].size(); j++) { int g = f->requires_alt[i][j]; cvm::log(cvm::to_str(j+1) + ". " + features()[g]->description + "\n"); - enable(g, false, false); // Just for printing error output + enable(g, false, false, true); // Just for printing error output } cvm::decrease_depth(); cvm::log("-----------------------------------------\n"); @@ -264,10 +274,14 @@ int colvardeps::enable(int feature_id, for (i=0; irequires_children.size(); i++) { int g = f->requires_children[i]; for (j=0; jenable(g, dry_run || !is_enabled(), false); + res = children[j]->enable(g, dry_run || !is_enabled(), false, error); if (res != COLVARS_OK) { - if (!dry_run) { - cvm::log("...required by \"" + f->description + "\" in " + description + "\n"); + if (!dry_run || error) { + if (toplevel) { + cvm::log("Cannot enable \"" + f->description + "\" in " + description + "\n"); + } else { + cvm::log("...required by \"" + f->description + "\" in " + description + "\n"); + } if (toplevel) { cvm::error("Error: Failed dependency in " + description + ".\n"); } diff --git a/lib/colvars/colvardeps.h b/lib/colvars/colvardeps.h index 1bd304b5459..92e7a88326c 100644 --- a/lib/colvars/colvardeps.h +++ b/lib/colvars/colvardeps.h @@ -198,7 +198,9 @@ class colvardeps { /// \param toplevel False if this is called as part of a chain of dependency resolution. /// This is used to diagnose failed dependencies by displaying the full stack: /// only the toplevel dependency will throw a fatal error. - int enable(int f, bool dry_run = false, bool toplevel = true); + /// \param error Recursively enable, printing error messages along the way + /// Necessary when propagating errors across alternate dependencies + int enable(int f, bool dry_run = false, bool toplevel = true, bool error = false); /// Disable a feature, decrease the reference count of its dependencies /// and recursively disable them as applicable @@ -255,6 +257,8 @@ class colvardeps { f_cvb_scale_biasing_force, /// \brief whether this bias is applied to one or more ext-Lagrangian colvars f_cvb_extended, + /// Process this bias's data in parallel over multiple CPU threads + f_cvb_smp, f_cvb_ntot }; @@ -263,8 +267,11 @@ class colvardeps { f_cv_active, /// \brief Colvar is awake (active on its own accord) this timestep f_cv_awake, - /// \brief Gradients are calculated and temporarily stored, so - /// that external forces can be applied + /// \brief External force can be applied, either to atoms or to an + /// extended DOF + f_cv_apply_force, + /// \brief Gradients are calculated and temporarily stored, + /// so that external forces can be propagated to atoms f_cv_gradient, /// \brief Collect atomic gradient data from all cvcs into vector /// atomic_gradient @@ -277,7 +284,10 @@ class colvardeps { /// forces on the inverse gradient f_cv_total_force, /// \brief Calculate total force from atomic forces + /// or get it from the back-end for an external parameter f_cv_total_force_calc, + /// \brief Total force is that of current time step + f_cv_total_force_current_step, /// \brief Subtract the applied force from the total force f_cv_subtract_applied_force, /// \brief Estimate Jacobian derivative @@ -289,8 +299,10 @@ class colvardeps { /// center with fictitious mass; bias forces will be applied to /// the center f_cv_extended_Lagrangian, - /// \brief An extended variable that sets an external variable in the - /// back-end (eg. an alchemical coupling parameter for lambda-dynamics) + /// \brief A variable that constrains or follows an external parameter + /// in the back-end (eg. an alchemical coupling parameter for lambda-dynamics) + /// If extended Lagrangian, then we drive the external parameter + /// Otherwise we follow it /// Can have a single component f_cv_external, /// \brief The extended system coordinate undergoes Langevin dynamics diff --git a/lib/colvars/colvargrid.cpp b/lib/colvars/colvargrid.cpp index 11693a75874..ad429669430 100644 --- a/lib/colvars/colvargrid.cpp +++ b/lib/colvars/colvargrid.cpp @@ -24,15 +24,14 @@ colvar_grid_count::colvar_grid_count() mult = 1; } -colvar_grid_count::colvar_grid_count(std::vector const &nx_i, - size_t const &def_count) - : colvar_grid(nx_i, def_count, 1) +colvar_grid_count::colvar_grid_count(std::vector &colvars, + std::string config) + : colvar_grid(colvars, 0, 1, false, nullptr, config) {} colvar_grid_count::colvar_grid_count(std::vector &colvars, - size_t const &def_count, - bool margin) - : colvar_grid(colvars, def_count, 1, margin) + std::shared_ptr params) + : colvar_grid(colvars, 0, 1, false, params) {} std::string colvar_grid_count::get_state_params() const @@ -132,13 +131,17 @@ colvar_grid_scalar::colvar_grid_scalar(colvar_grid_scalar const &g) { } -colvar_grid_scalar::colvar_grid_scalar(std::vector const &nx_i) - : colvar_grid(nx_i, 0.0, 1), samples(NULL) +colvar_grid_scalar::colvar_grid_scalar(std::vector &colvars, + std::shared_ptr params, + bool add_extra_bin, + std::string config) + : colvar_grid(colvars, 0.0, 1, add_extra_bin, params, config), samples(NULL) { } -colvar_grid_scalar::colvar_grid_scalar(std::vector &colvars, bool margin) - : colvar_grid(colvars, 0.0, 1, margin), samples(NULL) +colvar_grid_scalar::colvar_grid_scalar(std::string const &filename) + : colvar_grid(filename, 1), + samples(nullptr) { } @@ -330,89 +333,37 @@ cvm::real colvar_grid_scalar::grid_rmsd(colvar_grid_scalar const &other_grid) co colvar_grid_gradient::colvar_grid_gradient() - : colvar_grid(), samples(NULL), full_samples(0), min_samples(0) -{} - - -colvar_grid_gradient::colvar_grid_gradient(std::vector const &nx_i) - : colvar_grid(nx_i, 0.0, nx_i.size()), samples(NULL), full_samples(0), min_samples(0) + : colvar_grid(), samples(NULL) {} -colvar_grid_gradient::colvar_grid_gradient(std::vector &colvars) - : colvar_grid(colvars, 0.0, colvars.size()), samples(NULL), full_samples(0), min_samples(0) -{} +// colvar_grid_gradient::colvar_grid_gradient(std::vector &colvars, std::string config) +// : colvar_grid(colvars, 0.0, colvars.size(), false, nullptr, config), samples(NULL) +// {} +// colvar_grid_gradient::colvar_grid_gradient(std::vector &colvars, +// std::shared_ptr samples_in) +// : colvar_grid(colvars, 0.0, colvars.size(), false, samples_in), samples(samples_in) +// { +// if (samples_in) +// samples_in->has_parent_data = true; +// } -colvar_grid_gradient::colvar_grid_gradient(std::vector &colvars, std::shared_ptr samples_in) - : colvar_grid(colvars, 0.0, colvars.size()), samples(samples_in), full_samples(0), min_samples(0) +colvar_grid_gradient::colvar_grid_gradient(std::vector &colvars, + std::shared_ptr samples_in, + std::shared_ptr params, + std::string config) + : colvar_grid(colvars, 0.0, colvars.size(), false, params, config), samples(samples_in) { - samples_in->has_parent_data = true; + if (samples_in) + samples_in->has_parent_data = true; } -colvar_grid_gradient::colvar_grid_gradient(std::string &filename) - : colvar_grid(), - samples(NULL) +colvar_grid_gradient::colvar_grid_gradient(std::string const &filename) + : colvar_grid(filename, 0), + samples(nullptr) { - std::istream &is = cvm::main()->proxy->input_stream(filename, - "gradient file"); - if (!is) { - return; - } - - // Data in the header: nColvars, then for each - // xiMin, dXi, nPoints, periodic flag - - std::string hash; - size_t i; - - if ( !(is >> hash) || (hash != "#") ) { - cvm::error("Error reading grid at position "+ - cvm::to_str(static_cast(is.tellg()))+ - " in stream(read \"" + hash + "\")\n"); - return; - } - - is >> nd; - - if (nd > 50) { - cvm::error("Error: excessive number of dimensions in file \""+ - filename+"\". Please ensure that the file is not corrupt.\n", - COLVARS_INPUT_ERROR); - return; - } - - mult = nd; - std::vector lower_in(nd), widths_in(nd); - std::vector nx_in(nd); - std::vector periodic_in(nd); - - for (i = 0; i < nd; i++ ) { - if ( !(is >> hash) || (hash != "#") ) { - cvm::error("Error reading grid at position "+ - cvm::to_str(static_cast(is.tellg()))+ - " in stream(read \"" + hash + "\")\n"); - return; - } - - is >> lower_in[i] >> widths_in[i] >> nx_in[i] >> periodic_in[i]; - } - - this->setup(nx_in, 0., mult); - - widths = widths_in; - - for (i = 0; i < nd; i++ ) { - lower_boundaries.push_back(colvarvalue(lower_in[i])); - periodic.push_back(static_cast(periodic_in[i])); - } - - // Reset the istream for read_multicol, which expects the whole file - is.clear(); - is.seekg(0); - read_multicol(is); - cvm::main()->proxy->close_input_stream(filename); } std::string colvar_grid_gradient::get_state_params() const @@ -586,12 +537,13 @@ cvm::real colvar_grid_gradient::grid_rmsd(colvar_grid_gradient const &other_grid } -integrate_potential::integrate_potential(std::vector &colvars, std::shared_ptr gradients) - : colvar_grid_scalar(colvars, true), +integrate_potential::integrate_potential(std::vector &colvars, + std::shared_ptr gradients) + : colvar_grid_scalar(colvars, gradients, true), b_smoothed(false), gradients(gradients) { - // parent class colvar_grid_scalar is constructed with margin option set to true + // parent class colvar_grid_scalar is constructed with add_extra_bin option set to true // hence PMF grid is wider than gradient grid if non-PBC if (nd > 1) { diff --git a/lib/colvars/colvargrid.h b/lib/colvars/colvargrid.h index 4cbbb109614..697b46a5600 100644 --- a/lib/colvars/colvargrid.h +++ b/lib/colvars/colvargrid.h @@ -19,17 +19,13 @@ #include "colvarparse.h" -/// \brief Grid of values of a function of several collective -/// variables \param T The data type -/// -/// Only scalar colvars supported so far: vector colvars are treated as arrays -template class colvar_grid : public colvarparse { - - //protected: -public: // TODO create accessors for these after all instantiations work +/// \brief Unified base class for grid of values of a function of several collective +/// variables +class colvar_grid_params { +public: /// Number of dimensions - size_t nd; + size_t nd = 0; /// Number of points along each dimension std::vector nx; @@ -37,6 +33,27 @@ template class colvar_grid : public colvarparse { /// Cumulative number of points along each dimension std::vector nxc; + /// Lower boundaries of the colvars in this grid + std::vector lower_boundaries; + + /// Upper boundaries of the colvars in this grid + std::vector upper_boundaries; + + /// Widths of the colvars in this grid + std::vector widths; +}; + + +/// \brief Grid of values of a function of several collective +/// variables \param T The data type +/// +/// Only scalar colvars supported so far: vector colvars are treated as arrays +/// All common, type-independent members are collected in the base class colvar_grid_base +template class colvar_grid : public colvar_grid_params, public colvarparse { + + //protected: +public: // TODO create accessors for these after all instantiations work + /// \brief Multiplicity of each datum (allow the binning of /// non-scalar types such as atomic gradients) size_t mult; @@ -73,13 +90,6 @@ template class colvar_grid : public colvarparse { } public: - - /// Lower boundaries of the colvars in this grid - std::vector lower_boundaries; - - /// Upper boundaries of the colvars in this grid - std::vector upper_boundaries; - /// Whether some colvars are periodic std::vector periodic; @@ -89,9 +99,6 @@ template class colvar_grid : public colvarparse { /// Whether some colvars have hard upper boundaries std::vector hard_upper_boundaries; - /// Widths of the colvars in this grid - std::vector widths; - /// True if this is a count grid related to another grid of data bool has_parent_data; @@ -218,19 +225,15 @@ template class colvar_grid : public colvarparse { /// \brief "Almost copy-constructor": only copies configuration /// parameters from another grid, but doesn't reallocate stuff; /// setup() must be called after that; - colvar_grid(colvar_grid const &g) : colvarparse(), - nd(g.nd), - nx(g.nx), + colvar_grid(colvar_grid const &g) : colvar_grid_params(colvar_grid_params(g)), + colvarparse(), mult(g.mult), data(), cv(g.cv), use_actual_value(g.use_actual_value), - lower_boundaries(g.lower_boundaries), - upper_boundaries(g.upper_boundaries), periodic(g.periodic), hard_lower_boundaries(g.hard_lower_boundaries), hard_upper_boundaries(g.hard_upper_boundaries), - widths(g.widths), has_parent_data(false), has_data(false) {} @@ -247,22 +250,31 @@ template class colvar_grid : public colvarparse { this->setup(nx_i, t, mult_i); } - /// \brief Constructor from a vector of colvars + /// \brief Constructor from a vector of colvars or an optional grid config string /// \param add_extra_bin requests that non-periodic dimensions are extended /// by 1 bin to accommodate the integral (PMF) of another gridded quantity (gradient) colvar_grid(std::vector const &colvars, T const &t = T(), size_t mult_i = 1, - bool add_extra_bin = false) + bool add_extra_bin = false, + std::shared_ptr params = nullptr, + std::string config = std::string()) : has_parent_data(false), has_data(false) { (void) t; - this->init_from_colvars(colvars, mult_i, add_extra_bin); + this->init_from_colvars(colvars, mult_i, add_extra_bin, params, config); } + /// \brief Constructor from a multicol file + /// \param filename multicol file containing data to be read + /// \param multi_i multiplicity of the data - if 0, assume gradient multiplicity (mult = nd) + colvar_grid(std::string const &filename, size_t mult_i = 1); + int init_from_colvars(std::vector const &colvars, size_t mult_i = 1, - bool add_extra_bin = false) + bool add_extra_bin = false, + std::shared_ptr params = nullptr, + std::string config = std::string()) { if (cvm::debug()) { cvm::log("Reading grid configuration from collective variables.\n"); @@ -279,8 +291,7 @@ template class colvar_grid : public colvarparse { " collective variables, multiplicity = "+cvm::to_str(mult_i)+".\n"); } - for (i = 0; i < cv.size(); i++) { - + for (i = 0; i < nd; i++) { if (cv[i]->value().type() != colvarvalue::type_scalar) { cvm::error("Colvar grids can only be automatically " "constructed for scalar variables. " @@ -298,7 +309,6 @@ template class colvar_grid : public colvarparse { widths.push_back(cv[i]->width); hard_lower_boundaries.push_back(cv[i]->is_enabled(colvardeps::f_cv_hard_lower_boundary)); hard_upper_boundaries.push_back(cv[i]->is_enabled(colvardeps::f_cv_hard_upper_boundary)); - periodic.push_back(cv[i]->periodic_boundaries()); // By default, get reported colvar value (for extended Lagrangian colvars) use_actual_value.push_back(false); @@ -310,22 +320,55 @@ template class colvar_grid : public colvarparse { use_actual_value[i-1] = true; } + // This needs to work if the boundaries are undefined in the colvars + lower_boundaries.push_back(cv[i]->lower_boundary); + upper_boundaries.push_back(cv[i]->upper_boundary); + } + + // Replace widths and boundaries with optional custom configuration + if (!config.empty()) { + this->parse_params(config); + this->check_keywords(config, "grid"); + + if (params) { + cvm::error("Error: init_from_colvars was passed both a grid config and a template grid.", COLVARS_BUG_ERROR); + return COLVARS_BUG_ERROR; + } + } else if (params) { + // Match grid sizes with template + + if (params->nd != nd) { + cvm::error("Trying to initialize grid from template with wrong dimension (" + + cvm::to_str(params->nd) + " instead of " + + cvm::to_str(this->nd) + ")."); + return COLVARS_ERROR; + } + + widths =params->widths; + lower_boundaries =params->lower_boundaries; + upper_boundaries =params->upper_boundaries; + } + + // Only now can we determine periodicity + for (i = 0; i < nd; i++) { + periodic.push_back(cv[i]->periodic_boundaries(lower_boundaries[i].real_value, + upper_boundaries[i].real_value)); + if (add_extra_bin) { + // Shift the grid by half the bin width (values at edges instead of center of bins) + lower_boundaries[i] -= 0.5 * widths[i]; + if (periodic[i]) { - // Shift the grid by half the bin width (values at edges instead of center of bins) - lower_boundaries.push_back(cv[i]->lower_boundary.real_value - 0.5 * widths[i]); - upper_boundaries.push_back(cv[i]->upper_boundary.real_value - 0.5 * widths[i]); + // Just shift + upper_boundaries[i] -= 0.5 * widths[i]; } else { - // Make this grid larger by one bin width - lower_boundaries.push_back(cv[i]->lower_boundary.real_value - 0.5 * widths[i]); - upper_boundaries.push_back(cv[i]->upper_boundary.real_value + 0.5 * widths[i]); + // Widen grid by one bin width + upper_boundaries[i] += 0.5 * widths[i]; } - } else { - lower_boundaries.push_back(cv[i]->lower_boundary); - upper_boundaries.push_back(cv[i]->upper_boundary); } } + // Reset grid sizes based on widths and boundaries this->init_from_boundaries(); return this->setup(); } @@ -966,14 +1009,12 @@ class colvar_grid_count : public colvar_grid virtual ~colvar_grid_count() {} - /// Constructor - colvar_grid_count(std::vector const &nx_i, - size_t const &def_count = 0); + /// Constructor from a vector of colvars or a config string + colvar_grid_count(std::vector &colvars, + std::shared_ptr params = nullptr); - /// Constructor from a vector of colvars colvar_grid_count(std::vector &colvars, - size_t const &def_count = 0, - bool add_extra_bin = false); + std::string config); /// Increment the counter at given position inline void incr_count(std::vector const &ix) @@ -1255,12 +1296,14 @@ class colvar_grid_scalar : public colvar_grid /// Destructor virtual ~colvar_grid_scalar(); - /// Constructor from specific sizes arrays - colvar_grid_scalar(std::vector const &nx_i); - /// Constructor from a vector of colvars colvar_grid_scalar(std::vector &colvars, - bool add_extra_bin = false); + std::shared_ptr params = nullptr, + bool add_extra_bin = false, + std::string config = std::string()); + + /// Constructor from a multicol file + colvar_grid_scalar(std::string const &filename); /// Accumulate the value inline void acc_value(std::vector const &ix, @@ -1334,8 +1377,8 @@ class colvar_grid_scalar : public colvar_grid /// \brief Return the gradient of the scalar field from finite differences /// Input coordinates are those of gradient grid, shifted wrt scalar grid - /// Should not be called on edges of scalar grid, provided the latter has margins - /// wrt gradient grid + /// Should not be called on edges of scalar grid, provided the latter has + /// margins (extra bins) wrt gradient grid inline void vector_gradient_finite_diff( const std::vector &ix0, std::vector &grad) { cvm::real A0, A1; @@ -1566,17 +1609,21 @@ class colvar_grid_gradient : public colvar_grid virtual ~colvar_grid_gradient() {} - /// Constructor from specific sizes arrays - colvar_grid_gradient(std::vector const &nx_i); + // /// Constructor from specific sizes arrays + // colvar_grid_gradient(std::vector const &nx_i); - /// Constructor from a vector of colvars - colvar_grid_gradient(std::vector &colvars); + // /// Constructor from a vector of colvars + // colvar_grid_gradient(std::vector &colvars, + // std::string config = std::string()); /// Constructor from a multicol file - colvar_grid_gradient(std::string &filename); + colvar_grid_gradient(std::string const &filename); /// Constructor from a vector of colvars and a pointer to the count grid - colvar_grid_gradient(std::vector &colvars, std::shared_ptr samples_in); + colvar_grid_gradient(std::vector &colvars, + std::shared_ptr samples_in = nullptr, + std::shared_ptr params = nullptr, + std::string config = std::string()); /// Parameters for smoothing data with low sampling int full_samples; @@ -1829,7 +1876,8 @@ class integrate_potential : public colvar_grid_scalar {} /// Constructor from a vector of colvars + gradient grid - integrate_potential(std::vector &colvars, std::shared_ptr gradients); + integrate_potential(std::vector &colvars, + std::shared_ptr gradients); /// Constructor from a gradient grid (for processing grid files without a Colvars config) integrate_potential(std::shared_ptr gradients); diff --git a/lib/colvars/colvargrid_def.h b/lib/colvars/colvargrid_def.h index fa6531271b9..96075e1ffe3 100644 --- a/lib/colvars/colvargrid_def.h +++ b/lib/colvars/colvargrid_def.h @@ -22,6 +22,62 @@ #include "colvars_memstream.h" +template +colvar_grid::colvar_grid(std::string const &filename, size_t mult_i) +{ +std::istream &is = cvm::main()->proxy->input_stream(filename, "multicol grid file"); +if (!is) { + return; +} + +// Data in the header: nColvars, then for each +// xiMin, dXi, nPoints, periodic flag + +std::string hash; +size_t i; + +if ( !(is >> hash) || (hash != "#") ) { + cvm::error("Error reading grid at position "+ + cvm::to_str(static_cast(is.tellg()))+ + " in stream(read \"" + hash + "\")\n"); + return; +} + +is >> nd; +mult = (mult_i == 0) ? nd : mult_i; + +std::vector lower_in(nd), widths_in(nd); +std::vector nx_in(nd); +std::vector periodic_in(nd); + +for (i = 0; i < nd; i++ ) { + if ( !(is >> hash) || (hash != "#") ) { + cvm::error("Error reading grid at position "+ + cvm::to_str(static_cast(is.tellg()))+ + " in stream(read \"" + hash + "\")\n"); + return; + } + + is >> lower_in[i] >> widths_in[i] >> nx_in[i] >> periodic_in[i]; +} + +this->setup(nx_in, 0., mult); + +widths = widths_in; + +for (i = 0; i < nd; i++ ) { + lower_boundaries.push_back(colvarvalue(lower_in[i])); + periodic.push_back(static_cast(periodic_in[i])); +} + +// Reset the istream for read_multicol, which expects the whole file +is.clear(); +is.seekg(0); +read_multicol(is); +cvm::main()->proxy->close_input_stream(filename); +} + + template IST &read_restart_template_(colvar_grid &g, IST &is) { auto const start_pos = is.tellg(); @@ -203,14 +259,16 @@ template int colvar_grid::parse_params(std::string const &conf, lower_boundaries, lower_boundaries, colvarparse::parse_silent); colvarparse::get_keyval(conf, "upper_boundaries", upper_boundaries, upper_boundaries, colvarparse::parse_silent); + // plural form is used in state file + colvarparse::get_keyval(conf, "widths", widths, widths, colvarparse::parse_silent); // camel case keywords are used in config file - colvarparse::get_keyval(conf, "lowerBoundaries", + colvarparse::get_keyval(conf, "lowerBoundary", lower_boundaries, lower_boundaries, parse_mode); - colvarparse::get_keyval(conf, "upperBoundaries", + colvarparse::get_keyval(conf, "upperBoundary", upper_boundaries, upper_boundaries, parse_mode); - colvarparse::get_keyval(conf, "widths", widths, widths, parse_mode); + colvarparse::get_keyval(conf, "width", widths, widths, parse_mode); // only used in state file colvarparse::get_keyval(conf, "sizes", nx, nx, colvarparse::parse_silent); diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp index 25b1efe2095..34485d78833 100644 --- a/lib/colvars/colvarmodule.cpp +++ b/lib/colvars/colvarmodule.cpp @@ -24,6 +24,7 @@ #include "colvarbias_histogram_reweight_amd.h" #include "colvarbias_meta.h" #include "colvarbias_restraint.h" +#include "colvarbias_opes.h" #include "colvarscript.h" #include "colvaratoms.h" #include "colvarcomp.h" @@ -109,23 +110,23 @@ colvarmodule::colvarmodule(colvarproxy *proxy_in) " https://doi.org/10.1080/00268976.2013.813594\n" "as well as all other papers listed below for individual features used.\n"); -#if (__cplusplus >= 201103L) - cvm::log("This version was built with the C++11 standard or higher.\n"); -#else - cvm::log("This version was built without the C++11 standard: some features are disabled.\n" - "Please see the following link for details:\n" - " https://colvars.github.io/README-c++11.html\n"); -#endif - cvm::log("Summary of compile-time features available in this build:\n"); - if (proxy->check_smp_enabled() == COLVARS_NOT_IMPLEMENTED) { - cvm::log(" - SMP parallelism: not available\n"); + std::string cxx_lang_msg(" - C++ language version: " + cvm::to_str(__cplusplus)); +#if defined(_WIN32) && !defined(__CYGWIN__) + cxx_lang_msg += std::string(" (warning: may not be accurate for this build)"); +#endif + cxx_lang_msg += std::string("\n"); + cvm::log(cxx_lang_msg); + + if (proxy->check_replicas_enabled() == COLVARS_NOT_IMPLEMENTED) { + cvm::log(" - Multiple replicas: not available\n"); } else { - if (proxy->check_smp_enabled() == COLVARS_OK) { - cvm::log(" - SMP parallelism: enabled (num. threads = " + to_str(proxy->smp_num_threads()) + ")\n"); + if (proxy->check_replicas_enabled() == COLVARS_OK) { + cvm::log(" - Multiple replicas: enabled (replica number " + + to_str(proxy->replica_index() + 1) + " of " + to_str(proxy->num_replicas()) + ")\n"); } else { - cvm::log(" - SMP parallelism: available, but not enabled\n"); + cvm::log(" - Multiple replicas: available, but not (yet) enabled\n"); } } @@ -201,6 +202,20 @@ std::vector *colvarmodule::variables_active_smp_items() } +int colvarmodule::calc_component_smp(int i) +{ + colvar *x = (*(variables_active_smp()))[i]; + int x_item = (*(variables_active_smp_items()))[i]; + if (cvm::debug()) { + cvm::log("Thread "+cvm::to_str(proxy->smp_thread_id())+"/"+ + cvm::to_str(proxy->smp_num_threads())+ + ": calc_component_smp(), i = "+cvm::to_str(i)+", cv = "+ + x->name+", cvc = "+cvm::to_str(x_item)+"\n"); + } + return x->calc_cvcs(x_item, 1); +} + + std::vector *colvarmodule::biases_active() { return &(biases_active_); @@ -387,8 +402,26 @@ int colvarmodule::parse_global_params(std::string const &conf) } } - if (parse->get_keyval(conf, "smp", proxy->b_smp_active, proxy->b_smp_active)) { - if (proxy->b_smp_active == false) { + std::string smp; + if (parse->get_keyval(conf, "smp", smp, "cvcs")) { + if (smp == "cvcs" || smp == "on" || smp == "yes") { + if (proxy->set_smp_mode(colvarproxy_smp::smp_mode_t::cvcs) != COLVARS_OK) { + cvm::error("Colvars component-based parallelism is not implemented.\n"); + return COLVARS_INPUT_ERROR; + } else { + cvm::log("SMP parallelism will be applied to Colvars components.\n"); + cvm::log(" - SMP parallelism: enabled (num. threads = " + to_str(proxy->smp_num_threads()) + ")\n"); + } + } else if (smp == "inner_loop") { + if (proxy->set_smp_mode(colvarproxy_smp::smp_mode_t::inner_loop) != COLVARS_OK) { + cvm::error("SMP parallelism inside the calculation of Colvars components is not implemented.\n"); + return COLVARS_INPUT_ERROR; + } else { + cvm::log("SMP parallelism will be applied inside the Colvars components.\n"); + cvm::log(" - SMP parallelism: enabled (num. threads = " + to_str(proxy->smp_num_threads()) + ")\n"); + } + } else { + proxy->set_smp_mode(colvarproxy_smp::smp_mode_t::none); cvm::log("SMP parallelism has been disabled.\n"); } } @@ -589,6 +622,9 @@ int colvarmodule::parse_biases(std::string const &conf) /// initialize reweightaMD instances parse_biases_type(conf, "reweightaMD"); + /// initialize OPES instances + parse_biases_type(conf, "opes_metad"); + if (use_scripted_forces) { cvm::log(cvm::line_marker); cvm::increase_depth(); @@ -922,7 +958,7 @@ int colvarmodule::calc_colvars() } // if SMP support is available, split up the work - if (proxy->check_smp_enabled() == COLVARS_OK) { + if (proxy->get_smp_mode() == colvarproxy_smp::smp_mode_t::cvcs) { // first, calculate how much work (currently, how many active CVCs) each colvar has @@ -948,8 +984,10 @@ int colvarmodule::calc_colvars() } cvm::decrease_depth(); - // calculate colvar components in parallel - error_code |= proxy->smp_colvars_loop(); + // calculate active colvar components in parallel + error_code |= proxy->smp_loop(variables_active_smp()->size(), [](int i) { + return cvm::main()->calc_component_smp(i); + }); cvm::increase_depth(); for (cvi = variables_active()->begin(); cvi != variables_active()->end(); cvi++) { @@ -1013,7 +1051,7 @@ int colvarmodule::calc_biases() } // If SMP support is available, split up the work (unless biases need to use main thread's memory) - if (proxy->check_smp_enabled() == COLVARS_OK && !biases_need_main_thread) { + if (proxy->get_smp_mode() == colvarproxy::smp_mode_t::cvcs && !biases_need_main_thread) { if (use_scripted_forces && !scripting_after_biases) { // calculate biases and scripted forces in parallel @@ -1097,7 +1135,7 @@ int colvarmodule::update_colvar_forces() cvm::log("Communicating forces from the colvars to the atoms.\n"); cvm::increase_depth(); for (cvi = variables_active()->begin(); cvi != variables_active()->end(); cvi++) { - if ((*cvi)->is_enabled(colvardeps::f_cv_gradient)) { + if ((*cvi)->is_enabled(colvardeps::f_cv_apply_force)) { (*cvi)->communicate_forces(); if (cvm::get_error()) { return COLVARS_ERROR; @@ -1986,7 +2024,7 @@ size_t & colvarmodule::depth() { // NOTE: do not call log() or error() here, to avoid recursion colvarmodule *cv = cvm::main(); - if (proxy->check_smp_enabled() == COLVARS_OK) { + if (proxy->get_smp_mode() == colvarproxy::smp_mode_t::cvcs) { int const nt = proxy->smp_num_threads(); if (int(cv->depth_v.size()) != nt) { proxy->smp_lock(); diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h index fa84b1ad75d..5f042767dc2 100644 --- a/lib/colvars/colvarmodule.h +++ b/lib/colvars/colvarmodule.h @@ -18,6 +18,11 @@ #define COLVARS_DEBUG false #endif +#if defined(__FAST_MATH__) +// NOTE: This is used for fixing https://github.com/Colvars/colvars/issues/767 +#define COLVARS_BOUNDED_INV_TRIGONOMETRIC_FUNC +#endif + /*! \mainpage Main page This is the Developer's documentation for the Collective Variables module (Colvars). @@ -147,17 +152,44 @@ class colvarmodule { return ::cos(static_cast(x)); } - /// Reimplemented to work around MS compiler issues - static inline real asin(real const &x) - { +#ifndef PI +#define PI 3.14159265358979323846 +#endif +#ifndef PI_2 +#define PI_2 1.57079632679489661923 +#endif + +/// Reimplemented to work around compiler issues; return hard-coded values for boundary conditions +static inline real asin(real const &x) +{ +#ifdef COLVARS_BOUNDED_INV_TRIGONOMETRIC_FUNC + if (x <= -1.0) { + return -PI_2; + } else if (x >= 1.0) { + return PI_2; + } else { + return ::asin(static_cast(x)); + } +#else return ::asin(static_cast(x)); - } +#endif +} - /// Reimplemented to work around MS compiler issues - static inline real acos(real const &x) - { +/// Reimplemented to work around compiler issues; return hard-coded values for boundary conditions +static inline real acos(real const &x) +{ +#ifdef COLVARS_BOUNDED_INV_TRIGONOMETRIC_FUNC + if (x <= -1.0) { + return PI; + } else if (x >= 1.0) { + return 0.0; + } else { + return ::acos(static_cast(x)); + } +#else return ::acos(static_cast(x)); - } +#endif +} /// Reimplemented to work around MS compiler issues static inline real atan2(real const &x, real const &y) @@ -307,6 +339,9 @@ class colvarmodule { /// Indexes of the items to calculate for each colvar std::vector *variables_active_smp_items(); + /// Calculate the value of the specified component (to be called in a SMP loop) + int calc_component_smp(int i); + /// Array of collective variable biases std::vector biases; diff --git a/lib/colvars/colvarmodule_refs.h b/lib/colvars/colvarmodule_refs.h index 2e9615e3b48..0317567502f 100644 --- a/lib/colvars/colvarmodule_refs.h +++ b/lib/colvars/colvarmodule_refs.h @@ -129,6 +129,23 @@ " url = {https://doi.org/10.1002/jcc.26075}\n" "}\n"; + paper_count_[std::string("Fiorin2024")] = 0; + paper_url_[std::string("Fiorin2024")] = "https://doi.org/10.1021/acs.jpcb.4c05604"; + paper_bibtex_[std::string("Fiorin2024")] = + "\n" + "@article{Fiorin2024,\n" + " author = {Fiorin, Giacomo and Marinelli, Fabrizio and Forrest, Lucy R. and Chen, Haochuan and Chipot, Christophe and Kohlmeyer, Axel and Santuz, Hubert and H{\\'e}nin, J{\\'e}rôme},\n" + " title = {Expanded Functionality and Portability for the Colvars Library},\n" + " journal = {J. Phys. Chem. {B}},\n" + " volume = {128},\n" + " number = {45},\n" + " pages = {11108--11123},\n" + " year = {2024},\n" + " doi = {10.1021/acs.jpcb.4c05604},\n" + " pmid = 39501453,\n" + " url = { https://doi.org/10.1021/acs.jpcb.4c05604}\n" + "}\n"; + paper_count_[std::string("Fu2016")] = 0; paper_url_[std::string("Fu2016")] = "https://doi.org/10.1021/acs.jctc.6b00447"; paper_bibtex_[std::string("Fu2016")] = @@ -227,6 +244,20 @@ " url = {https://doi.org/10.1016/0263-7855(96)00018-5}\n" "}\n"; + paper_count_[std::string("Lagardere2023")] = 0; + paper_url_[std::string("Lagardere2023")] = "https://arxiv.org/abs/2307.08006"; + paper_bibtex_[std::string("Lagardere2023")] = + "\n" + "@misc{Lagardere2023,\n" + " title={Lambda-ABF: Simplified, Accurate and Cost-effective Alchemical Free Energy Computations},\n" + " author={Louis Lagard\\`ere and Lise Maurin and Olivier Adjoua and Krystel El Hage and Pierre Monmarch\\'e and Jean-Philip Piquemal and J\\'er\\^ome H\\'enin},\n" + " year={2023},\n" + " eprint={2307.08006},\n" + " archivePrefix={arXiv},\n" + " primaryClass={physics.chem-ph},\n" + " url = {https://arxiv.org/abs/2307.08006}\n" + "}\n"; + paper_count_[std::string("Lesage2017")] = 0; paper_url_[std::string("Lesage2017")] = "https://doi.org/10.1021/acs.jpcb.6b10055"; paper_bibtex_[std::string("Lesage2017")] = @@ -344,6 +375,45 @@ " url = {https://doi.org/10.1021/ct500320c}\n" "}\n"; + paper_count_[std::string("Invernizzi2020")] = 0; + paper_url_[std::string("Invernizzi2020")] = "https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00497"; + paper_bibtex_[std::string("Invernizzi2020")] = + "\n" + "@article{Invernizzi2020,\n" + " title = {Rethinking {Metadynamics}: {From} {Bias} {Potentials} to {Probability} {Distributions}},\n" + " volume = {11},\n" + " issn = {1948-7185, 1948-7185},\n" + " shorttitle = {Rethinking {Metadynamics}},\n" + " url = {https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00497},\n" + " doi = {10.1021/acs.jpclett.0c00497},\n" + " number = {7},\n" + " urldate = {2020-09-30},\n" + " journal = {J. Phys. Chem. Lett.},\n" + " author = {Invernizzi, Michele and Parrinello, Michele},\n" + " month = apr,\n" + " year = {2020},\n" + " pages = {2731--2736},\n" + "}\n"; + + paper_count_[std::string("Invernizzi2022")] = 0; + paper_url_[std::string("Invernizzi2022")] = "https://doi.org/10.1021/acs.jctc.2c00152"; + paper_bibtex_[std::string("Invernizzi2022")] = + "\n" + "@article{Invernizzi2022,\n" + " title = {Exploration vs {Convergence} {Speed} in {Adaptive}-{Bias} {Enhanced} {Sampling}},\n" + " volume = {18},\n" + " issn = {1549-9618},\n" + " url = {https://doi.org/10.1021/acs.jctc.2c00152},\n" + " doi = {10.1021/acs.jctc.2c00152},\n" + " number = {6},\n" + " urldate = {2024-07-02},\n" + " journal = {J. Chem. Theory Comput.},\n" + " author = {Invernizzi, Michele and Parrinello, Michele},\n" + " month = jun,\n" + " year = {2022},\n" + " pages = {3988--3996},\n" + "}\n"; + paper_count_[std::string("n/a")] = 0; paper_url_[std::string("n/a")] = ""; paper_bibtex_[std::string("n/a")] = ""; @@ -489,6 +559,42 @@ feature_count_[std::string("Multi-Map collective variables")] = 0; feature_paper_map_[std::string("Multi-Map collective variables")] = "Fiorin2020"; + feature_count_[std::string("Colvars-GROMACS interface")] = 0; + feature_paper_map_[std::string("Colvars-GROMACS interface")] = "Fiorin2024"; + + feature_count_[std::string("gspath colvar component")] = 0; + feature_paper_map_[std::string("gspath colvar component")] = "Fiorin2024"; + + feature_count_[std::string("gzpath colvar component")] = 0; + feature_paper_map_[std::string("gzpath colvar component")] = "Fiorin2024"; + + feature_count_[std::string("linearCombination colvar component")] = 0; + feature_paper_map_[std::string("linearCombination colvar component")] = "Fiorin2024"; + + feature_count_[std::string("gspathCV colvar component")] = 0; + feature_paper_map_[std::string("gspathCV colvar component")] = "Fiorin2024"; + + feature_count_[std::string("gzpathCV colvar component")] = 0; + feature_paper_map_[std::string("gzpathCV colvar component")] = "Fiorin2024"; + + feature_count_[std::string("aspathCV colvar component")] = 0; + feature_paper_map_[std::string("aspathCV colvar component")] = "Fiorin2024"; + + feature_count_[std::string("azpathCV colvar component")] = 0; + feature_paper_map_[std::string("azpathCV colvar component")] = "Fiorin2024"; + + feature_count_[std::string("Custom functions (Lepton)")] = 0; + feature_paper_map_[std::string("Custom functions (Lepton)")] = "Fiorin2024"; + + feature_count_[std::string("Scripted functions (Tcl)")] = 0; + feature_paper_map_[std::string("Scripted functions (Tcl)")] = "Fiorin2024"; + + feature_count_[std::string("ABMD bias")] = 0; + feature_paper_map_[std::string("ABMD bias")] = "Fiorin2024"; + + feature_count_[std::string("Updated multiple-walker ABF implementation")] = 0; + feature_paper_map_[std::string("Updated multiple-walker ABF implementation")] = "Fiorin2024"; + feature_count_[std::string("Umbrella-integration eABF estimator")] = 0; feature_paper_map_[std::string("Umbrella-integration eABF estimator")] = "Fu2016"; @@ -525,6 +631,15 @@ feature_count_[std::string("VMD engine")] = 0; feature_paper_map_[std::string("VMD engine")] = "Humphrey1996"; + feature_count_[std::string("alchLambda colvar component")] = 0; + feature_paper_map_[std::string("alchLambda colvar component")] = "Lagardere2023"; + + feature_count_[std::string("alchFLambda colvar component")] = 0; + feature_paper_map_[std::string("alchFLambda colvar component")] = "Lagardere2023"; + + feature_count_[std::string("Tinker-HP interface")] = 0; + feature_paper_map_[std::string("Tinker-HP interface")] = "Lagardere2023"; + feature_count_[std::string("eABF implementation")] = 0; feature_paper_map_[std::string("eABF implementation")] = "Lesage2017"; @@ -555,38 +670,14 @@ feature_count_[std::string("ALB colvar bias implementation")] = 0; feature_paper_map_[std::string("ALB colvar bias implementation")] = "White2014"; - feature_count_[std::string("Colvars-GROMACS interface")] = 0; - feature_paper_map_[std::string("Colvars-GROMACS interface")] = "n/a"; + feature_count_[std::string("OPES")] = 0; + feature_paper_map_[std::string("OPES")] = "Invernizzi2020"; - feature_count_[std::string("gspath colvar component")] = 0; - feature_paper_map_[std::string("gspath colvar component")] = "n/a"; - - feature_count_[std::string("gzpath colvar component")] = 0; - feature_paper_map_[std::string("gzpath colvar component")] = "n/a"; - - feature_count_[std::string("linearCombination colvar component")] = 0; - feature_paper_map_[std::string("linearCombination colvar component")] = "n/a"; - - feature_count_[std::string("gspathCV colvar component")] = 0; - feature_paper_map_[std::string("gspathCV colvar component")] = "n/a"; - - feature_count_[std::string("gzpathCV colvar component")] = 0; - feature_paper_map_[std::string("gzpathCV colvar component")] = "n/a"; - - feature_count_[std::string("aspathCV colvar component")] = 0; - feature_paper_map_[std::string("aspathCV colvar component")] = "n/a"; - - feature_count_[std::string("azpathCV colvar component")] = 0; - feature_paper_map_[std::string("azpathCV colvar component")] = "n/a"; + feature_count_[std::string("OPES explore or adaptive kernels")] = 0; + feature_paper_map_[std::string("OPES explore or adaptive kernels")] = "Invernizzi2022"; feature_count_[std::string("coordNum pairlist")] = 0; feature_paper_map_[std::string("coordNum pairlist")] = "n/a"; - feature_count_[std::string("Custom functions (Lepton)")] = 0; - feature_paper_map_[std::string("Custom functions (Lepton)")] = "n/a"; - - feature_count_[std::string("Scripted functions (Tcl)")] = 0; - feature_paper_map_[std::string("Scripted functions (Tcl)")] = "n/a"; - - feature_count_[std::string("ABMD bias")] = 0; - feature_paper_map_[std::string("ABMD bias")] = "n/a"; + feature_count_[std::string("torchANN colvar component")] = 0; + feature_paper_map_[std::string("torchANN colvar component")] = "n/a"; diff --git a/lib/colvars/colvarparse.cpp b/lib/colvars/colvarparse.cpp index 76b5c694c1c..cf3096ba504 100644 --- a/lib/colvars/colvarparse.cpp +++ b/lib/colvars/colvarparse.cpp @@ -592,7 +592,7 @@ int colvarparse::check_keywords(std::string &conf, char const *key) { if (cvm::debug()) cvm::log("Configuration string for \""+std::string(key)+ - "\": \"\n"+conf+"\".\n"); + "\":\n\""+conf+"\".\n"); strip_values(conf); // after stripping, the config string has either empty lines, or @@ -833,7 +833,8 @@ bool colvarparse::key_lookup(std::string const &conf, data_end) + 1; } - if (data != NULL) { + // data_end < data_begin means that the data or block contains only whitespace + if (data != NULL && data_end > data_begin) { data->append(line, data_begin, (data_end-data_begin)); if (cvm::debug()) { diff --git a/lib/colvars/colvarproxy.cpp b/lib/colvars/colvarproxy.cpp index 588b7c68d81..1ed7a55552f 100644 --- a/lib/colvars/colvarproxy.cpp +++ b/lib/colvars/colvarproxy.cpp @@ -243,7 +243,7 @@ void colvarproxy_atom_groups::compute_max_atom_groups_applied_force() colvarproxy_smp::colvarproxy_smp() { - b_smp_active = true; // May be disabled by user option + smp_mode = smp_mode_t::cvcs; // May be disabled by user option omp_lock_state = NULL; #if defined(_OPENMP) if (omp_get_thread_num() == 0) { @@ -265,41 +265,45 @@ colvarproxy_smp::~colvarproxy_smp() #endif } +colvarproxy::smp_mode_t colvarproxy_smp::get_smp_mode() const { +#if defined(_OPENMP) + return smp_mode; +#else + return colvarproxy::smp_mode_t::none; +#endif +} -int colvarproxy_smp::check_smp_enabled() -{ +int colvarproxy_smp::set_smp_mode(smp_mode_t mode) { #if defined(_OPENMP) - if (b_smp_active) { - return COLVARS_OK; - } - return COLVARS_ERROR; + smp_mode = mode; + return COLVARS_OK; #else - return COLVARS_NOT_IMPLEMENTED; + if (mode != colvarproxy::smp_mode_t::none) { + return COLVARS_NOT_IMPLEMENTED; + } else { + smp_mode = colvarproxy::smp_mode_t::none; + } + return COLVARS_OK; #endif } -int colvarproxy_smp::smp_colvars_loop() +int colvarproxy_smp::smp_loop(int n_items, std::function const &worker) { + int error_code = COLVARS_OK; #if defined(_OPENMP) - colvarmodule *cv = cvm::main(); - colvarproxy *proxy = cv->proxy; + cvm::increase_depth(); #pragma omp parallel for - for (int i = 0; i < static_cast(cv->variables_active_smp()->size()); i++) { - colvar *x = (*(cv->variables_active_smp()))[i]; - int x_item = (*(cv->variables_active_smp_items()))[i]; - if (cvm::debug()) { - cvm::log("["+cvm::to_str(proxy->smp_thread_id())+"/"+ - cvm::to_str(proxy->smp_num_threads())+ - "]: calc_colvars_items_smp(), i = "+cvm::to_str(i)+", cv = "+ - x->name+", cvc = "+cvm::to_str(x_item)+"\n"); - } - x->calc_cvcs(x_item, 1); + for (int i = 0; i < n_items; i++) { + int const retcode = worker(i); +#pragma omp atomic + error_code |= retcode; } - return cvm::get_error(); + cvm::decrease_depth(); #else - return COLVARS_NOT_IMPLEMENTED; + error_code |= COLVARS_NOT_IMPLEMENTED; #endif + return error_code; } @@ -470,8 +474,8 @@ colvarproxy::~colvarproxy() bool colvarproxy::io_available() { - return (check_smp_enabled() == COLVARS_OK && smp_thread_id() == 0) || - (check_smp_enabled() != COLVARS_OK); + return ((get_smp_mode() != smp_mode_t::none) && smp_thread_id() == 0) || + (get_smp_mode() == smp_mode_t::none); } diff --git a/lib/colvars/colvarproxy.h b/lib/colvars/colvarproxy.h index 91db6011e99..353f354efa8 100644 --- a/lib/colvars/colvarproxy.h +++ b/lib/colvars/colvarproxy.h @@ -10,9 +10,12 @@ #ifndef COLVARPROXY_H #define COLVARPROXY_H +#include + #include "colvarmodule.h" #include "colvartypes.h" #include "colvarproxy_io.h" +#include "colvarproxy_replicas.h" #include "colvarproxy_system.h" #include "colvarproxy_tcl.h" #include "colvarproxy_volmaps.h" @@ -447,21 +450,22 @@ class colvarproxy_smp { public: + enum class smp_mode_t {cvcs, inner_loop, none}; + /// Constructor colvarproxy_smp(); /// Destructor virtual ~colvarproxy_smp(); - /// Whether threaded parallelization should be used (TODO: make this a - /// cvm::deps feature) - bool b_smp_active; + /// Get the current SMP mode + virtual smp_mode_t get_smp_mode() const; - /// Whether threaded parallelization is available (TODO: make this a cvm::deps feature) - virtual int check_smp_enabled(); + /// Set the current SMP mode + virtual int set_smp_mode(smp_mode_t mode); - /// Distribute calculation of colvars (and their components) across threads - virtual int smp_colvars_loop(); + /// Distribute computation over threads using OpenMP, unless overridden in the backend (e.g. NAMD) + virtual int smp_loop(int n_items, std::function const &worker); /// Distribute calculation of biases across threads virtual int smp_biases_loop(); @@ -488,38 +492,10 @@ class colvarproxy_smp { /// Lock state for OpenMP omp_lock_t *omp_lock_state; -}; - - -/// \brief Methods for multiple-replica communication -class colvarproxy_replicas { - -public: - - /// Constructor - colvarproxy_replicas(); - - /// Destructor - virtual ~colvarproxy_replicas(); - - /// \brief Indicate if multi-replica support is available and active - virtual int replica_enabled(); - - /// \brief Index of this replica - virtual int replica_index(); - - /// \brief Total number of replicas - virtual int num_replicas(); - - /// \brief Synchronize replica with others - virtual void replica_comm_barrier(); - - /// \brief Receive data from other replica - virtual int replica_comm_recv(char* msg_data, int buf_len, int src_rep); - - /// \brief Send data to other replica - virtual int replica_comm_send(char* msg_data, int msg_len, int dest_rep); + /// Whether threaded parallelization should be used (TODO: make this a + /// cvm::deps feature) + smp_mode_t smp_mode; }; diff --git a/lib/colvars/colvarproxy_io.cpp b/lib/colvars/colvarproxy_io.cpp index 4cfdfeec26f..0327ed36f02 100644 --- a/lib/colvars/colvarproxy_io.cpp +++ b/lib/colvars/colvarproxy_io.cpp @@ -7,10 +7,28 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. + +#if defined(_WIN32) && !defined(__CYGWIN__) + // Using access() to check if a file exists (until we can assume C++14/17) -#if !defined(_WIN32) || defined(__CYGWIN__) +#include + +#if defined(__has_include) +# if __has_include() +# include // MSVC only defines __cpp_lib_filesystem after include +# endif +#endif + +#else + #include + +#ifdef __cpp_lib_filesystem +#include +#endif + #endif + #if defined(_WIN32) #include #endif @@ -64,6 +82,53 @@ int colvarproxy_io::set_frame(long int) } +std::string colvarproxy_io::get_current_work_dir() const +{ +#ifdef __cpp_lib_filesystem + + return std::filesystem::current_path().string(); + +#else + + // Legacy code + size_t constexpr buf_size = 3001; + char buf[buf_size]; + +#if defined(_WIN32) && !defined(__CYGWIN__) + char *getcwd_result = ::_getcwd(buf, buf_size); +#else + char *getcwd_result = ::getcwd(buf, buf_size); +#endif + + if (getcwd_result == nullptr) { + cvm::error("Error: cannot read the current working directory.\n", COLVARS_INPUT_ERROR); + return std::string(""); + } + + return std::string(getcwd_result); +#endif +} + + +std::string colvarproxy_io::join_paths(std::string const &path1, std::string const &path2) const +{ +#ifdef __cpp_lib_filesystem + + return (std::filesystem::path(path1) / std::filesystem::path(path2)).string(); + +#else + + // Legacy code +#if defined(_WIN32) && !defined(__CYGWIN__) + return (path1 + "\\" + path2); +#else + return (path1 + "/" + path2); +#endif + +#endif +} + + int colvarproxy_io::backup_file(char const *filename) { // Simplified version of NAMD_file_exists() diff --git a/lib/colvars/colvarproxy_io.h b/lib/colvars/colvarproxy_io.h index 726f915c970..eaf750366d6 100644 --- a/lib/colvars/colvarproxy_io.h +++ b/lib/colvars/colvarproxy_io.h @@ -38,6 +38,12 @@ class colvarproxy_io { // Returns error code virtual int set_frame(long int); + /// Get the current working directory of this process + std::string get_current_work_dir() const; + + /// Join two paths using the operating system's path separation + std::string join_paths(std::string const &path1, std::string const &path2) const; + /// \brief Rename the given file, before overwriting it virtual int backup_file(char const *filename); diff --git a/lib/colvars/colvarproxy_replicas.cpp b/lib/colvars/colvarproxy_replicas.cpp index 1f336d3e44d..ec7ffdd8d54 100644 --- a/lib/colvars/colvarproxy_replicas.cpp +++ b/lib/colvars/colvarproxy_replicas.cpp @@ -7,50 +7,103 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. + #include "colvarmodule.h" -#include "colvarproxy.h" +#include "colvarproxy_replicas.h" -colvarproxy_replicas::colvarproxy_replicas() {} +colvarproxy_replicas::colvarproxy_replicas() +{ +#ifdef COLVARS_MPI + replicas_mpi_comm = MPI_COMM_NULL; +#endif +} colvarproxy_replicas::~colvarproxy_replicas() {} -int colvarproxy_replicas::replica_enabled() +void colvarproxy_replicas::set_replicas_mpi_communicator(replicas_mpi_comm_t comm) { + replicas_mpi_comm = comm; +#ifdef COLVARS_MPI + if (comm != MPI_COMM_NULL) { + MPI_Comm_rank(comm, &replicas_mpi_rank); + MPI_Comm_size(comm, &replicas_mpi_num); + cvm::log("Enabling multiple replicas: this is replica number " + + cvm::to_str(replica_index() + 1) + " of " + cvm::to_str(num_replicas()) + ".\n"); + } +#endif +} + + +int colvarproxy_replicas::check_replicas_enabled() +{ +#ifdef COLVARS_MPI + if (replicas_mpi_comm != MPI_COMM_NULL) { + return num_replicas() > 1 ? COLVARS_OK : COLVARS_ERROR; + } + return COLVARS_ERROR; +#else return COLVARS_NOT_IMPLEMENTED; +#endif } int colvarproxy_replicas::replica_index() { - return 0; + return replicas_mpi_rank; } int colvarproxy_replicas::num_replicas() { - return 1; + return replicas_mpi_num; } -void colvarproxy_replicas::replica_comm_barrier() {} +void colvarproxy_replicas::replica_comm_barrier() +{ +#ifdef COLVARS_MPI + MPI_Barrier(replicas_mpi_comm); +#endif +} -int colvarproxy_replicas::replica_comm_recv(char* /* msg_data */, - int /* buf_len */, - int /* src_rep */) +int colvarproxy_replicas::replica_comm_recv(char *buffer, int buffer_length, int source_rank) { +#ifdef COLVARS_MPI + MPI_Status status; + int retval = MPI_Recv(buffer, buffer_length, MPI_CHAR, source_rank, 0, replicas_mpi_comm, &status); + if (retval == MPI_SUCCESS) { + MPI_Get_count(&status, MPI_CHAR, &retval); + } else { + retval = 0; + } + return retval; +#else + (void)buffer; + (void)buffer_length; + (void)source_rank; return COLVARS_NOT_IMPLEMENTED; +#endif } -int colvarproxy_replicas::replica_comm_send(char* /* msg_data */, - int /* msg_len */, - int /* dest_rep */) +int colvarproxy_replicas::replica_comm_send(char *buffer, int buffer_length, int destination_rank) { +#ifdef COLVARS_MPI + int retval = MPI_Send(buffer, buffer_length, MPI_CHAR, destination_rank, 0, replicas_mpi_comm); + if (retval == MPI_SUCCESS) { + retval = buffer_length; + } else { + retval = 0; + } + return retval; +#else + (void)buffer; + (void)buffer_length; + (void)destination_rank; return COLVARS_NOT_IMPLEMENTED; +#endif } - - diff --git a/lib/colvars/colvarproxy_replicas.h b/lib/colvars/colvarproxy_replicas.h new file mode 100644 index 00000000000..b58c80bf5e6 --- /dev/null +++ b/lib/colvars/colvarproxy_replicas.h @@ -0,0 +1,66 @@ +// -*- c++ -*- + +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/Colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. + +#ifndef COLVARPROXY_REPLICAS_H +#define COLVARPROXY_REPLICAS_H + + +#ifdef COLVARS_MPI +#include +typedef MPI_Comm replicas_mpi_comm_t; +#else +typedef void * replicas_mpi_comm_t; +#endif + + +/// \brief Methods for multiple-replica communication +class colvarproxy_replicas { + +public: + + /// Constructor + colvarproxy_replicas(); + + /// Destructor + virtual ~colvarproxy_replicas(); + + /// Set the multiple replicas communicator + virtual void set_replicas_mpi_communicator(replicas_mpi_comm_t comm); + + /// Indicate if multi-replica support is available and active + virtual int check_replicas_enabled(); + + /// Index of this replica + virtual int replica_index(); + + /// Total number of replicas + virtual int num_replicas(); + + /// Synchronize replica with others + virtual void replica_comm_barrier(); + + /// Receive data from other replica + virtual int replica_comm_recv(char* msg_data, int buf_len, int src_rep); + + /// Send data to other replica + virtual int replica_comm_send(char* msg_data, int msg_len, int dest_rep); + +protected: + + /// MPI communicator containint 1 root proc from each world + replicas_mpi_comm_t replicas_mpi_comm; + + /// Index (rank) of this replica in the MPI implementation + int replicas_mpi_rank = 0; + + /// Number of replicas in the MPI implementation + int replicas_mpi_num = 1; +}; + +#endif diff --git a/lib/colvars/colvarproxy_system.h b/lib/colvars/colvarproxy_system.h index 67d0938e548..bf2ad2ea8bf 100644 --- a/lib/colvars/colvarproxy_system.h +++ b/lib/colvars/colvarproxy_system.h @@ -94,6 +94,7 @@ class colvarproxy_system { virtual bool total_forces_enabled() const; /// Are total forces from the current step available? + /// in which case they are really system forces virtual bool total_forces_same_step() const; /// Get the molecule ID when called in VMD; raise error otherwise @@ -109,6 +110,11 @@ class colvarproxy_system { /// Send cached value of alchemical lambda parameter to back-end (if available) virtual int send_alch_lambda(); + /// Request energy computation every freq steps (necessary for NAMD3, not all back-ends) + virtual int request_alch_energy_freq(int const freq) { + return COLVARS_OK; + } + /// Get energy derivative with respect to lambda (if available) virtual int get_dE_dlambda(cvm::real* dE_dlambda); diff --git a/lib/colvars/colvars_memstream.h b/lib/colvars/colvars_memstream.h index 0d80d2794d3..c9564a3c412 100644 --- a/lib/colvars/colvars_memstream.h +++ b/lib/colvars/colvars_memstream.h @@ -108,6 +108,9 @@ class cvm::memory_stream { /// Ignore formatting operators inline void setf(decltype(std::ios::fmtflags(0)), decltype(std::ios::floatfield)) {} + /// Ignore formatting operators + inline void setf(decltype(std::ios::fmtflags(0))) {} + /// Ignore formatting operators inline void flags(decltype(std::ios::fmtflags(0))) {} diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h index d50a00fff57..02f949b5171 100644 --- a/lib/colvars/colvars_version.h +++ b/lib/colvars/colvars_version.h @@ -1,3 +1,3 @@ #ifndef COLVARS_VERSION -#define COLVARS_VERSION "2024-06-04" +#define COLVARS_VERSION "2025-04-30" #endif diff --git a/lib/colvars/colvarscript_commands.h b/lib/colvars/colvarscript_commands.h index bdad74e433e..191724dd0fb 100644 --- a/lib/colvars/colvarscript_commands.h +++ b/lib/colvars/colvarscript_commands.h @@ -541,6 +541,15 @@ CVSCRIPT(cv_printframe, return COLVARS_OK; ) +CVSCRIPT(cv_patchversion, + "Get the Colvars patch version number (used for bugfixes only)\n" + "version : string - Colvars version", + 0, 0, + "", + script->set_result_int(cvm::main()->patch_version_number()); + return COLVARS_OK; + ) + CVSCRIPT(cv_printframelabels, "Return the labels that would be written to colvars.traj\n" "Labels : string - The labels", @@ -656,7 +665,7 @@ CVSCRIPT(cv_update, ) CVSCRIPT(cv_version, - "Get the Colvars Module version string\n" + "Get the Colvars version string\n" "version : string - Colvars version", 0, 0, "", @@ -665,7 +674,7 @@ CVSCRIPT(cv_version, ) // This guard allows compiling colvar and bias function bodies in their -// respecitve files instead of colvarscript_commands.o +// respective files instead of colvarscript_commands.o #ifndef COLVARSCRIPT_COMMANDS_GLOBAL #include "colvarscript_commands_colvar.h" #include "colvarscript_commands_bias.h" diff --git a/lib/colvars/colvarscript_commands_colvar.h b/lib/colvars/colvarscript_commands_colvar.h index f6bb6b8c989..c641b321d0b 100644 --- a/lib/colvars/colvarscript_commands_colvar.h +++ b/lib/colvars/colvarscript_commands_colvar.h @@ -23,6 +23,7 @@ CVSCRIPT(colvar_addforce, script->add_error_msg("addforce : error parsing force value"); return COLVARSCRIPT_ERROR; } + this_colvar->enable(colvardeps::f_cv_apply_force); this_colvar->add_bias_force(force); script->set_result_colvarvalue(force); return COLVARS_OK; diff --git a/lib/colvars/colvartypes.cpp b/lib/colvars/colvartypes.cpp index f51791d015c..6c65f1f5a60 100644 --- a/lib/colvars/colvartypes.cpp +++ b/lib/colvars/colvartypes.cpp @@ -137,71 +137,6 @@ std::istream & operator >> (std::istream &is, colvarmodule::quaternion &q) } -cvm::quaternion -cvm::quaternion::position_derivative_inner(cvm::rvector const &pos, - cvm::rvector const &vec) const -{ - cvm::quaternion result(0.0, 0.0, 0.0, 0.0); - - - result.q0 = 2.0 * pos.x * q0 * vec.x - +2.0 * pos.y * q0 * vec.y - +2.0 * pos.z * q0 * vec.z - - -2.0 * pos.y * q3 * vec.x - +2.0 * pos.z * q2 * vec.x - - +2.0 * pos.x * q3 * vec.y - -2.0 * pos.z * q1 * vec.y - - -2.0 * pos.x * q2 * vec.z - +2.0 * pos.y * q1 * vec.z; - - - result.q1 = +2.0 * pos.x * q1 * vec.x - -2.0 * pos.y * q1 * vec.y - -2.0 * pos.z * q1 * vec.z - - +2.0 * pos.y * q2 * vec.x - +2.0 * pos.z * q3 * vec.x - - +2.0 * pos.x * q2 * vec.y - -2.0 * pos.z * q0 * vec.y - - +2.0 * pos.x * q3 * vec.z - +2.0 * pos.y * q0 * vec.z; - - - result.q2 = -2.0 * pos.x * q2 * vec.x - +2.0 * pos.y * q2 * vec.y - -2.0 * pos.z * q2 * vec.z - - +2.0 * pos.y * q1 * vec.x - +2.0 * pos.z * q0 * vec.x - - +2.0 * pos.x * q1 * vec.y - +2.0 * pos.z * q3 * vec.y - - -2.0 * pos.x * q0 * vec.z - +2.0 * pos.y * q3 * vec.z; - - - result.q3 = -2.0 * pos.x * q3 * vec.x - -2.0 * pos.y * q3 * vec.y - +2.0 * pos.z * q3 * vec.z - - -2.0 * pos.y * q0 * vec.x - +2.0 * pos.z * q1 * vec.x - - +2.0 * pos.x * q0 * vec.y - +2.0 * pos.z * q2 * vec.y - - +2.0 * pos.x * q1 * vec.z - +2.0 * pos.y * q2 * vec.z; - - return result; -} - #ifdef COLVARS_LAMMPS namespace { inline void *new_Jacobi_solver(int size) { @@ -336,7 +271,7 @@ void colvarmodule::rotation::compute_overlap_matrix() #ifndef COLVARS_LAMMPS namespace NR { -void diagonalize_matrix(cvm::real m[4][4], +int diagonalize_matrix(cvm::real m[4][4], cvm::real eigval[4], cvm::real eigvec[4][4]) { @@ -347,9 +282,7 @@ void diagonalize_matrix(cvm::real m[4][4], int jac_nrot = 0; if (NR_Jacobi::jacobi(m, eigval, eigvec, &jac_nrot) != COLVARS_OK) { - cvm::error("Too many iterations in jacobi diagonalization.\n" - "This is usually the result of an ill-defined set of atoms for " - "rotational alignment (RMSD, rotateReference, etc).\n"); + return COLVARS_ERROR; } NR_Jacobi::eigsrt(eigval, eigvec); // jacobi saves eigenvectors by columns @@ -367,6 +300,7 @@ void diagonalize_matrix(cvm::real m[4][4], eigvec[ie][i] /= norm; } } + return COLVARS_OK; } } @@ -429,14 +363,25 @@ void colvarmodule::rotation::calc_optimal_rotation_impl() { cvm::real[4][4]> *>(jacobi); int ierror = ecalc->Diagonalize(S, S_eigval, S_eigvec); +#else + int ierror = NR::diagonalize_matrix(S, S_eigval, S_eigvec); +#endif if (ierror) { + cvm::log("Failed to diagonalize the following overlapping matrix:\n"); + for (size_t i = 0; i < 4; ++i) { + for (size_t j = 0; j < 4; ++j) { + cvm::log(cvm::to_str(S[i][j]) + " "); + } + cvm::log("\n"); + } + cvm::log("The corresponding correlation matrix is:\n"); + cvm::log(" " + cvm::to_str(C.xx) + " " + cvm::to_str(C.xy) + " " + cvm::to_str(C.xz)); + cvm::log(" " + cvm::to_str(C.yx) + " " + cvm::to_str(C.yy) + " " + cvm::to_str(C.yz)); + cvm::log(" " + cvm::to_str(C.zx) + " " + cvm::to_str(C.zy) + " " + cvm::to_str(C.zz) + "\n"); cvm::error("Too many iterations in jacobi diagonalization.\n" "This is usually the result of an ill-defined set of atoms for " "rotational alignment (RMSD, rotateReference, etc).\n"); } -#else - NR::diagonalize_matrix(S, S_eigval, S_eigvec); -#endif q = cvm::quaternion{S_eigvec[0][0], S_eigvec[0][1], S_eigvec[0][2], S_eigvec[0][3]}; if (cvm::rotation::monitor_crossings) { diff --git a/lib/colvars/colvartypes.h b/lib/colvars/colvartypes.h index 455e628f1b9..db5827990be 100644 --- a/lib/colvars/colvartypes.h +++ b/lib/colvars/colvartypes.h @@ -20,10 +20,6 @@ #include "colvarmodule.h" -#ifndef PI -#define PI 3.14159265358979323846 -#endif - // ---------------------------------------------------------------------- /// Linear algebra functions and data types used in the collective /// variables implemented so far @@ -1221,8 +1217,57 @@ class colvarmodule::quaternion { /// \brief Multiply the given vector by the derivative of the given /// (rotated) position with respect to the quaternion - cvm::quaternion position_derivative_inner(cvm::rvector const &pos, - cvm::rvector const &vec) const; + /// \param pos The position \f$\mathbf{x}\f$. + /// \param vec The vector \f$\mathbf{v}\f$. + /// \return A quaternion (see the detailed documentation below). + /// + /// This function is mainly used for projecting the gradients or forces on + /// the rotated atoms to the forces on quaternion. Assume this rotation can + /// be represented as \f$R(\mathbf{q})\f$, + /// where \f$\mathbf{q} := (q_0, q_1, q_2, q_3)\f$ + /// is the current quaternion, the function returns the following new + /// quaternion: + /// \f[ + /// \left(\mathbf{v}^\mathrm{T}\frac{\partial R(\mathbf{q})}{\partial q_0}\mathbf{x}, + /// \mathbf{v}^\mathrm{T}\frac{\partial R(\mathbf{q})}{\partial q_1}\mathbf{x}, + /// \mathbf{v}^\mathrm{T}\frac{\partial R(\mathbf{q})}{\partial q_2}\mathbf{x}, + /// \mathbf{v}^\mathrm{T}\frac{\partial R(\mathbf{q})}{\partial q_3}\mathbf{x}\right) + /// \f] + /// where \f$\mathbf{v}\f$ is usually the gradient of \f$\xi\f$ with respect to + /// the rotated frame \f$\tilde{\mathbf{X}}\f$, + /// \f$\partial \xi / \partial \tilde{\mathbf{X}}\f$, or the force acting on it + /// (\f$\mathbf{F}_{\tilde{\mathbf{X}}}\f$). + /// By using the following loop in pseudo C++ code, + /// either \f$\partial \xi / \partial \tilde{\mathbf{X}}\f$ + /// or \f$\mathbf{F}_{\tilde{\mathbf{X}}}\f$, can be projected to + /// \f$\partial \xi / \partial \mathbf{q}\f$ or \f$\mathbf{F}_q\f$ into `sum_dxdq`: + /// @code + /// cvm::real sum_dxdq[4] = {0, 0, 0, 0}; + /// for (size_t i = 0; i < main_group_size(); ++i) { + /// const cvm::rvector v = grad_or_force_on_rotated_main_group(i); + /// const cvm::rvector x = unrotated_main_group_positions(i); + /// cvm::quaternion const dxdq = position_derivative_inner(x, v); + /// sum_dxdq[0] += dxdq[0]; + /// sum_dxdq[1] += dxdq[1]; + /// sum_dxdq[2] += dxdq[2]; + /// sum_dxdq[3] += dxdq[3]; + /// } + /// @endcode + inline cvm::quaternion position_derivative_inner(cvm::rvector const &pos, + cvm::rvector const &vec) const { + return cvm::quaternion(2.0 * (vec.x * ( q0 * pos.x - q3 * pos.y + q2 * pos.z) + + vec.y * ( q3 * pos.x + q0 * pos.y - q1 * pos.z) + + vec.z * (-q2 * pos.x + q1 * pos.y + q0 * pos.z)), + 2.0 * (vec.x * ( q1 * pos.x + q2 * pos.y + q3 * pos.z) + + vec.y * ( q2 * pos.x - q1 * pos.y - q0 * pos.z) + + vec.z * ( q3 * pos.x + q0 * pos.y - q1 * pos.z)), + 2.0 * (vec.x * (-q2 * pos.x + q1 * pos.y + q0 * pos.z) + + vec.y * ( q1 * pos.x + q2 * pos.y + q3 * pos.z) + + vec.z * (-q0 * pos.x + q3 * pos.y - q2 * pos.z)), + 2.0 * (vec.x * (-q3 * pos.x - q0 * pos.y + q1 * pos.z) + + vec.y * ( q0 * pos.x - q3 * pos.y + q2 * pos.z) + + vec.z * ( q1 * pos.x + q2 * pos.y + q3 * pos.z))); + } /// \brief Return the cosine between the orientation frame @@ -1301,7 +1346,7 @@ class colvarmodule::quaternion { #ifndef COLVARS_LAMMPS namespace NR { -void diagonalize_matrix(cvm::real m[4][4], +int diagonalize_matrix(cvm::real m[4][4], cvm::real eigval[4], cvm::real eigvec[4][4]); } diff --git a/lib/colvars/colvarvalue.cpp b/lib/colvars/colvarvalue.cpp index 3b8077d2e77..66baf35eebf 100644 --- a/lib/colvars/colvarvalue.cpp +++ b/lib/colvars/colvarvalue.cpp @@ -153,29 +153,6 @@ std::string const colvarvalue::type_keyword(Type t) } -size_t colvarvalue::num_df(Type t) -{ - switch (t) { - case colvarvalue::type_notset: - default: - return 0; break; - case colvarvalue::type_scalar: - return 1; break; - case colvarvalue::type_3vector: - return 3; break; - case colvarvalue::type_unit3vector: - case colvarvalue::type_unit3vectorderiv: - return 2; break; - case colvarvalue::type_quaternion: - case colvarvalue::type_quaternionderiv: - return 3; break; - case colvarvalue::type_vector: - // the size of a vector is unknown without its object - return 0; break; - } -} - - size_t colvarvalue::num_dimensions(Type t) { switch (t) { @@ -591,34 +568,132 @@ cvm::real operator * (colvarvalue const &x1, } +cvm::real colvarvalue::norm2() const +{ + switch (value_type) { + case colvarvalue::type_scalar: + return (this->real_value)*(this->real_value); + case colvarvalue::type_3vector: + case colvarvalue::type_unit3vector: + case colvarvalue::type_unit3vectorderiv: + return (this->rvector_value).norm2(); + case colvarvalue::type_quaternion: + case colvarvalue::type_quaternionderiv: + return (this->quaternion_value).norm2(); + case colvarvalue::type_vector: + if (elem_types.size() > 0) { + // if we have information about non-scalar types, use it + cvm::real result = 0.0; + size_t i; + for (i = 0; i < elem_types.size(); i++) { + result += (this->get_elem(i)).norm2(); + } + return result; + } else { + return vector1d_value.norm2(); + } + break; + case colvarvalue::type_notset: + default: + return 0.0; + } +} + + +cvm::real colvarvalue::sum() const +{ + switch (value_type) { + case colvarvalue::type_scalar: + return (this->real_value); + case colvarvalue::type_3vector: + case colvarvalue::type_unit3vector: + case colvarvalue::type_unit3vectorderiv: + return (this->rvector_value).x + (this->rvector_value).y + + (this->rvector_value).z; + case colvarvalue::type_quaternion: + case colvarvalue::type_quaternionderiv: + return (this->quaternion_value).q0 + (this->quaternion_value).q1 + + (this->quaternion_value).q2 + (this->quaternion_value).q3; + case colvarvalue::type_vector: + return (this->vector1d_value).sum(); + case colvarvalue::type_notset: + default: + return 0.0; + } +} + + +cvm::real colvarvalue::dist2(colvarvalue const &x2) const +{ + colvarvalue::check_types(*this, x2); + + switch (this->type()) { + case colvarvalue::type_scalar: + return (this->real_value - x2.real_value) * (this->real_value - x2.real_value); + case colvarvalue::type_3vector: + return (this->rvector_value - x2.rvector_value).norm2(); + case colvarvalue::type_unit3vector: { + cvm::rvector const &v1 = this->rvector_value; + cvm::rvector const &v2 = x2.rvector_value; + cvm::real const theta = cvm::acos(v1 * v2); + return theta * theta; + } + case colvarvalue::type_quaternion: + // angle between (*this) and x2 is the distance, the quaternion + // object has it implemented internally + return this->quaternion_value.dist2(x2.quaternion_value); + case colvarvalue::type_vector: + return (this->vector1d_value - x2.vector1d_value).norm2(); + case colvarvalue::type_unit3vectorderiv: + case colvarvalue::type_quaternionderiv: + cvm::error("Error: computing a squared-distance between two variables of type \"" + + type_desc(this->type()) + "\", for which it is not defined.\n", + COLVARS_BUG_ERROR); + case colvarvalue::type_notset: + default: + this->undef_op(); + return 0.0; + }; + + return 0.0; +} + + colvarvalue colvarvalue::dist2_grad(colvarvalue const &x2) const { colvarvalue::check_types(*this, x2); + // Compute derivative with respect to (*this) + switch (this->value_type) { case colvarvalue::type_scalar: return 2.0 * (this->real_value - x2.real_value); case colvarvalue::type_3vector: return 2.0 * (this->rvector_value - x2.rvector_value); - case colvarvalue::type_unit3vector: - case colvarvalue::type_unit3vectorderiv: - { - cvm::rvector const &v1 = this->rvector_value; - cvm::rvector const &v2 = x2.rvector_value; - cvm::real const cos_t = v1 * v2; - return colvarvalue(2.0 * (cos_t * v1 - v2), colvarvalue::type_unit3vectorderiv); - } + case colvarvalue::type_unit3vector: { + cvm::rvector const &v1 = this->rvector_value; + cvm::rvector const &v2 = x2.rvector_value; + cvm::real const cos_t = v1 * v2; + return colvarvalue(2.0 * cvm::acos(cos_t) * -1.0 / cvm::sqrt(1.0 - cos_t * cos_t) * v2, + colvarvalue::type_unit3vectorderiv); + } case colvarvalue::type_quaternion: - case colvarvalue::type_quaternionderiv: return this->quaternion_value.dist2_grad(x2.quaternion_value); case colvarvalue::type_vector: return colvarvalue(2.0 * (this->vector1d_value - x2.vector1d_value), colvarvalue::type_vector); break; + case colvarvalue::type_unit3vectorderiv: + case colvarvalue::type_quaternionderiv: + cvm::error("Error: computing a squared-distance gradient between two variables of type \"" + + type_desc(this->type()) + "\", for which it is not defined.\n", + COLVARS_BUG_ERROR); case colvarvalue::type_notset: default: this->undef_op(); return colvarvalue(colvarvalue::type_notset); }; + + return colvarvalue(colvarvalue::type_notset); } diff --git a/lib/colvars/colvarvalue.h b/lib/colvars/colvarvalue.h index e8a6a849d35..61f1bf718b0 100644 --- a/lib/colvars/colvarvalue.h +++ b/lib/colvars/colvarvalue.h @@ -109,9 +109,6 @@ class colvarvalue { /// User keywords for specifying value types in the configuration static std::string const type_keyword(Type t); - /// Number of degrees of freedom for each supported type - static size_t num_df(Type t); - /// Number of dimensions for each supported type (used to allocate vector1d_value) static size_t num_dimensions(Type t); @@ -671,87 +668,4 @@ inline cvm::vector1d const colvarvalue::as_vector() const } -inline cvm::real colvarvalue::norm2() const -{ - switch (value_type) { - case colvarvalue::type_scalar: - return (this->real_value)*(this->real_value); - case colvarvalue::type_3vector: - case colvarvalue::type_unit3vector: - case colvarvalue::type_unit3vectorderiv: - return (this->rvector_value).norm2(); - case colvarvalue::type_quaternion: - case colvarvalue::type_quaternionderiv: - return (this->quaternion_value).norm2(); - case colvarvalue::type_vector: - if (elem_types.size() > 0) { - // if we have information about non-scalar types, use it - cvm::real result = 0.0; - size_t i; - for (i = 0; i < elem_types.size(); i++) { - result += (this->get_elem(i)).norm2(); - } - return result; - } else { - return vector1d_value.norm2(); - } - break; - case colvarvalue::type_notset: - default: - return 0.0; - } -} - - -inline cvm::real colvarvalue::sum() const -{ - switch (value_type) { - case colvarvalue::type_scalar: - return (this->real_value); - case colvarvalue::type_3vector: - case colvarvalue::type_unit3vector: - case colvarvalue::type_unit3vectorderiv: - return (this->rvector_value).x + (this->rvector_value).y + - (this->rvector_value).z; - case colvarvalue::type_quaternion: - case colvarvalue::type_quaternionderiv: - return (this->quaternion_value).q0 + (this->quaternion_value).q1 + - (this->quaternion_value).q2 + (this->quaternion_value).q3; - case colvarvalue::type_vector: - return (this->vector1d_value).sum(); - case colvarvalue::type_notset: - default: - return 0.0; - } -} - - -inline cvm::real colvarvalue::dist2(colvarvalue const &x2) const -{ - colvarvalue::check_types(*this, x2); - - switch (this->type()) { - case colvarvalue::type_scalar: - return (this->real_value - x2.real_value)*(this->real_value - x2.real_value); - case colvarvalue::type_3vector: - return (this->rvector_value - x2.rvector_value).norm2(); - case colvarvalue::type_unit3vector: - case colvarvalue::type_unit3vectorderiv: - // angle between (*this) and x2 is the distance - return cvm::acos(this->rvector_value * x2.rvector_value) * cvm::acos(this->rvector_value * x2.rvector_value); - case colvarvalue::type_quaternion: - case colvarvalue::type_quaternionderiv: - // angle between (*this) and x2 is the distance, the quaternion - // object has it implemented internally - return this->quaternion_value.dist2(x2.quaternion_value); - case colvarvalue::type_vector: - return (this->vector1d_value - x2.vector1d_value).norm2(); - case colvarvalue::type_notset: - default: - this->undef_op(); - return 0.0; - }; -} - - #endif diff --git a/lib/gpu/Makefile.aurora b/lib/gpu/Makefile.aurora index c343e061eee..1f6c9b646a2 100644 --- a/lib/gpu/Makefile.aurora +++ b/lib/gpu/Makefile.aurora @@ -11,8 +11,8 @@ EXTRAMAKE = Makefile.lammps.opencl # OCL_TUNE = -DCYPRESS_OCL # -- Uncomment for AMD Cypress OCL_TUNE = -DGENERIC_OCL # -- Uncomment for generic device -# this setting should match LAMMPS Makefile -# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL +# this setting should match the LAMMPS Makefile +# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG LMP_INC = -DLAMMPS_SMALLBIG diff --git a/lib/gpu/Makefile.cuda b/lib/gpu/Makefile.cuda index 75428c9513f..d7552d267c5 100644 --- a/lib/gpu/Makefile.cuda +++ b/lib/gpu/Makefile.cuda @@ -11,8 +11,8 @@ ifeq ($(CUDA_HOME),) CUDA_HOME = /usr/local/cuda endif -# this setting should match LAMMPS Makefile -# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL +# this setting should match the LAMMPS Makefile +# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG LMP_INC = -DLAMMPS_SMALLBIG diff --git a/lib/gpu/Makefile.cuda_mps b/lib/gpu/Makefile.cuda_mps index 22a34c105c0..4063de92e7d 100644 --- a/lib/gpu/Makefile.cuda_mps +++ b/lib/gpu/Makefile.cuda_mps @@ -11,8 +11,8 @@ ifeq ($(CUDA_HOME),) CUDA_HOME = /usr/local/cuda endif -# this setting should match LAMMPS Makefile -# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL +# this setting should match the LAMMPS Makefile +# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG LMP_INC = -DLAMMPS_SMALLBIG diff --git a/lib/gpu/Makefile.hip b/lib/gpu/Makefile.hip index 0350c841c48..54085523bf5 100644 --- a/lib/gpu/Makefile.hip +++ b/lib/gpu/Makefile.hip @@ -7,8 +7,8 @@ # - change HIP_ARCH for your GPU # ------------------------------------------------------------------------- */ -# this setting should match LAMMPS Makefile -# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL +# this setting should match the LAMMPS Makefile +# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG LMP_INC = -DLAMMPS_SMALLBIG diff --git a/lib/gpu/Makefile.linux b/lib/gpu/Makefile.linux index e02413f3ba7..6b7122ea6bf 100644 --- a/lib/gpu/Makefile.linux +++ b/lib/gpu/Makefile.linux @@ -51,8 +51,8 @@ CUDA_ARCH = -arch=sm_60 # Hopper hardware #CUDA_ARCH = -arch=sm_90 -# this setting should match LAMMPS Makefile -# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL +# this setting should match the LAMMPS Makefile +# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG LMP_INC = -DLAMMPS_SMALLBIG diff --git a/lib/gpu/Makefile.linux_multi b/lib/gpu/Makefile.linux_multi index e3a76d99342..3fac7030eaa 100644 --- a/lib/gpu/Makefile.linux_multi +++ b/lib/gpu/Makefile.linux_multi @@ -51,8 +51,8 @@ CUDA_CODE = -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compu CUDA_ARCH += $(CUDA_CODE) -# this setting should match LAMMPS Makefile -# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL +# this setting should match the LAMMPS Makefile +# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG LMP_INC = -DLAMMPS_SMALLBIG diff --git a/lib/gpu/Makefile.linux_opencl b/lib/gpu/Makefile.linux_opencl index b4b25544ee8..1ad4ceba966 100644 --- a/lib/gpu/Makefile.linux_opencl +++ b/lib/gpu/Makefile.linux_opencl @@ -6,8 +6,8 @@ EXTRAMAKE = Makefile.lammps.opencl -# this setting should match LAMMPS Makefile -# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL +# this setting should match the LAMMPS Makefile +# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG LMP_INC = -DLAMMPS_SMALLBIG diff --git a/lib/gpu/Makefile.oneapi b/lib/gpu/Makefile.oneapi index e67f4bb0822..79e52482c73 100644 --- a/lib/gpu/Makefile.oneapi +++ b/lib/gpu/Makefile.oneapi @@ -6,8 +6,8 @@ EXTRAMAKE = Makefile.lammps.opencl -# this setting should match LAMMPS Makefile -# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL +# this setting should match the LAMMPS Makefile +# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG LMP_INC = -DLAMMPS_SMALLBIG diff --git a/lib/gpu/Makefile.oneapi_prof b/lib/gpu/Makefile.oneapi_prof index 58a03392e28..160b2f0d330 100644 --- a/lib/gpu/Makefile.oneapi_prof +++ b/lib/gpu/Makefile.oneapi_prof @@ -6,8 +6,8 @@ EXTRAMAKE = Makefile.lammps.opencl -# this setting should match LAMMPS Makefile -# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL +# this setting should match the LAMMPS Makefile +# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG LMP_INC = -DLAMMPS_SMALLBIG diff --git a/lib/gpu/Makefile.serial b/lib/gpu/Makefile.serial index 67d2ce927db..43541ef0198 100644 --- a/lib/gpu/Makefile.serial +++ b/lib/gpu/Makefile.serial @@ -45,8 +45,8 @@ CUDA_ARCH = -arch=sm_60 #CUDA_ARCH = -arch=sm_80 #CUDA_ARCH = -arch=sm_86 -# this setting should match LAMMPS Makefile -# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL +# this setting should match the LAMMPS Makefile +# either LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG LMP_INC = -DLAMMPS_SMALLBIG diff --git a/lib/gpu/README b/lib/gpu/README index b720aa65cb6..7cc1aea8fbf 100644 --- a/lib/gpu/README +++ b/lib/gpu/README @@ -136,10 +136,10 @@ IMPORTANT: If you re-build the library, e.g. for a different precision Makefile.linux clean, to ensure all previous derived files are removed before the new build is done. -NOTE: The system-specific setting LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG, - or LAMMPS_SMALLSMALL if specified when building LAMMPS (i.e. in - src/MAKE/Makefile.foo) should be consistent with that specified - when building libgpu.a (i.e. by LMP_INC in the lib/gpu/Makefile.bar). +NOTE: The system-specific setting LAMMPS_SMALLBIG (default) or LAMMPS_BIGBIG + - if specified when building LAMMPS (i.e. in src/MAKE/Makefile.foo) - + should be consistent with that specified when building libgpu.a (i.e. + by LMP_INC in the lib/gpu/Makefile.bar). ------------------------------------------------------------------------------ diff --git a/lib/gpu/lal_amoeba.cu b/lib/gpu/lal_amoeba.cu index a92509f06de..14d1d3e5de6 100644 --- a/lib/gpu/lal_amoeba.cu +++ b/lib/gpu/lal_amoeba.cu @@ -23,9 +23,6 @@ #include "inttypes.h" #define tagint int64_t #endif -#ifdef LAMMPS_SMALLSMALL -#define tagint int -#endif #ifndef _DOUBLE_DOUBLE _texture( pos_tex,float4); _texture( q_tex,float); @@ -43,9 +40,6 @@ _texture( q_tex,int2); #ifdef LAMMPS_BIGBIG #define tagint long #endif -#ifdef LAMMPS_SMALLSMALL -#define tagint int -#endif #endif // defined(NV_KERNEL) || defined(USE_HIP) diff --git a/lib/gpu/lal_dpd_coul_slater_long.cu b/lib/gpu/lal_dpd_coul_slater_long.cu index 4835b8777bb..44931195ee0 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.cu +++ b/lib/gpu/lal_dpd_coul_slater_long.cu @@ -287,16 +287,16 @@ __kernel void k_dpd_coul_slater_long(const __global numtyp4 *restrict x_, // apply Slater electrostatic force if distance below Slater cutoff // and the two species have a slater coeff - // cutsq[mtype].z -> Coulombic squared cutoff - if ( cutsq[mtype].z != 0.0 && rsq < cutsq[mtype].z){ + // cutsq[mtype].z -> Slater cutoff + // extra[j].x -> q[j] ; particle j charge + if ( rsq < cutsq[mtype].z ){ numtyp r2inv=ucl_recip(rsq); numtyp _erfc; numtyp grij = g_ewald * r; numtyp expm2 = ucl_exp(-grij*grij); numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; - numtyp prefactor = extra[j].x; - prefactor *= qqrd2e * cutsq[mtype].z * qtmp/r; + numtyp prefactor = qqrd2e * extra[j].x * qtmp / r; numtyp rlamdainv = r * lamdainv; numtyp exprlmdainv = ucl_exp((numtyp)-2.0*rlamdainv); numtyp slater_term = exprlmdainv*((numtyp)1.0 + ((numtyp)2.0*rlamdainv*((numtyp)1.0+rlamdainv))); @@ -306,9 +306,9 @@ __kernel void k_dpd_coul_slater_long(const __global numtyp4 *restrict x_, if (EVFLAG && eflag) { numtyp e_slater = ((numtyp)1.0 + rlamdainv)*exprlmdainv; - numtyp e = prefactor*(_erfc-e_slater); - if (factor_coul > (numtyp)0) e -= factor_coul*prefactor*((numtyp)1.0 - e_slater); - e_coul += e; + numtyp e_sf = prefactor*(_erfc-e_slater); + if (factor_coul > (numtyp)0) e_sf -= factor_coul*prefactor*((numtyp)1.0 - e_slater); + e_coul += e_sf; } } // if cut_coulsq @@ -471,16 +471,16 @@ __kernel void k_dpd_coul_slater_long_fast(const __global numtyp4 *restrict x_, // apply Slater electrostatic force if distance below Slater cutoff // and the two species have a slater coeff - // cutsq[mtype].z -> Coulombic squared cutoff - if ( cutsq[mtype].z != 0.0 && rsq < cutsq[mtype].z){ + // cutsq[mtype].z -> Slater cutoff + // extra[j].x -> q[j] ; particle j charge + if ( rsq < cutsq[mtype].z ){ numtyp r2inv=ucl_recip(rsq); numtyp _erfc; numtyp grij = g_ewald * r; numtyp expm2 = ucl_exp(-grij*grij); numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; - numtyp prefactor = extra[j].x; - prefactor *= qqrd2e * cutsq[mtype].z * qtmp/r; + numtyp prefactor = qqrd2e * extra[j].x * qtmp / r; numtyp rlamdainv = r * lamdainv; numtyp exprlmdainv = ucl_exp((numtyp)-2.0*rlamdainv); numtyp slater_term = exprlmdainv*((numtyp)1.0 + ((numtyp)2.0*rlamdainv*((numtyp)1.0+rlamdainv))); diff --git a/lib/gpu/lal_dpd_coul_slater_long.h b/lib/gpu/lal_dpd_coul_slater_long.h index 18702559987..007e7a2e009 100644 --- a/lib/gpu/lal_dpd_coul_slater_long.h +++ b/lib/gpu/lal_dpd_coul_slater_long.h @@ -65,7 +65,7 @@ class DPDCoulSlaterLong : public BaseDPD { /// coeff.x = a0, coeff.y = gamma, coeff.z = sigma, coeff.w = cut_dpd UCL_D_Vec coeff; - /// cutsq.x = cutsq, cutsq.y = cut_dpdsq, cutsq.w = cut_slatersq + /// cutsq.x = cutsq, cutsq.y = cut_dpdsq, cutsq.z = cut_slatersq UCL_D_Vec cutsq; /// Special LJ values diff --git a/lib/gpu/lal_eam.cpp b/lib/gpu/lal_eam.cpp index 0a2ed21ab30..08b5f7e9b7c 100644 --- a/lib/gpu/lal_eam.cpp +++ b/lib/gpu/lal_eam.cpp @@ -61,7 +61,7 @@ int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor, if (onetype>0) onetype=-1; else if (onetype==0) - onetype=i*max_shared_types+i; + onetype=i; } if (onetype<0) onetype=0; #endif @@ -109,7 +109,7 @@ int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor, int lj_types=ntypes; shared_types=false; - if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { + if (lj_types<=max_shared_types && this->_block_size>=max_shared_types*max_shared_types) { lj_types=max_shared_types; shared_types=true; } diff --git a/lib/gpu/lal_hippo.cu b/lib/gpu/lal_hippo.cu index 01ad8e753aa..3ae1e5ff218 100644 --- a/lib/gpu/lal_hippo.cu +++ b/lib/gpu/lal_hippo.cu @@ -23,9 +23,6 @@ #include "inttypes.h" #define tagint int64_t #endif -#ifdef LAMMPS_SMALLSMALL -#define tagint int -#endif #ifndef _DOUBLE_DOUBLE _texture( pos_tex,float4); _texture( q_tex,float); @@ -43,9 +40,6 @@ _texture( q_tex,int2); #ifdef LAMMPS_BIGBIG #define tagint long #endif -#ifdef LAMMPS_SMALLSMALL -#define tagint int -#endif #endif // defined(NV_KERNEL) || defined(USE_HIP) diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu index 26ceb385389..46a47d7710b 100644 --- a/lib/gpu/lal_lj_tip4p_long.cu +++ b/lib/gpu/lal_lj_tip4p_long.cu @@ -27,9 +27,6 @@ #define tagint int64_t #endif #endif -#ifdef LAMMPS_SMALLSMALL -#define tagint int -#endif #ifndef _DOUBLE_DOUBLE _texture( pos_tex,float4); _texture( q_tex,float); @@ -50,9 +47,6 @@ _texture( q_tex,int2); #define tagint int64_t #endif #endif -#ifdef LAMMPS_SMALLSMALL -#define tagint int -#endif #define pos_tex x_ #define q_tex q_ #endif diff --git a/lib/gpu/lal_neighbor_gpu.cu b/lib/gpu/lal_neighbor_gpu.cu index 7d0941ccd51..a0fa26b7e4c 100644 --- a/lib/gpu/lal_neighbor_gpu.cu +++ b/lib/gpu/lal_neighbor_gpu.cu @@ -28,9 +28,6 @@ #define tagint int64_t #endif #endif -#ifdef LAMMPS_SMALLSMALL -#define tagint int -#endif #ifndef _DOUBLE_DOUBLE _texture( pos_tex,float4); #else @@ -140,9 +137,6 @@ __kernel void kernel_calc_cell_counts(const unsigned *restrict cell_id, #ifdef LAMMPS_BIGBIG #define tagint long #endif -#ifdef LAMMPS_SMALLSMALL -#define tagint int -#endif #endif __kernel void transpose(__global tagint *restrict out, diff --git a/lib/gpu/lal_precision.h b/lib/gpu/lal_precision.h index 85e009e96b8..f0df796b497 100644 --- a/lib/gpu/lal_precision.h +++ b/lib/gpu/lal_precision.h @@ -150,8 +150,7 @@ enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE}; // default to 32-bit smallint and other ints, 64-bit bigint: // same as defined in src/lmptype.h -#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && \ - !defined(LAMMPS_SMALLBIG) +#if !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG) #define LAMMPS_SMALLBIG #endif @@ -164,9 +163,5 @@ typedef int tagint; typedef int64_t tagint; #define OCL_INT_TYPE "-DLAMMPS_BIGBIG" #endif -#ifdef LAMMPS_SMALLSMALL -typedef int tagint; -#define OCL_INT_TYPE "-DLAMMPS_SMALLSMALL" -#endif #endif // LAL_PRECISION_H diff --git a/lib/gpu/lal_preprocessor.h b/lib/gpu/lal_preprocessor.h index 93d6936f38d..d7f7c700c50 100644 --- a/lib/gpu/lal_preprocessor.h +++ b/lib/gpu/lal_preprocessor.h @@ -406,7 +406,6 @@ ucl_inline int sbmask15(int j) { return j >> SBBITS15 & 7; }; // default to 32-bit smallint and other ints, 64-bit bigint: // same as defined in src/lmptype.h -#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && \ - !defined(LAMMPS_SMALLBIG) +#if !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG) #define LAMMPS_SMALLBIG #endif diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md index 84bbd03585b..7d39bd36aef 100644 --- a/lib/kokkos/CHANGELOG.md +++ b/lib/kokkos/CHANGELOG.md @@ -1,5 +1,72 @@ # CHANGELOG +## 4.6.00 + +[Full Changelog](https://github.com/kokkos/kokkos/compare/4.5.01...4.6.00) + +### Features: + +* Kokkos::Graph: Allow adding tasks to the graph via a `then`-node [\#7629](https://github.com/kokkos/kokkos/pull/7629) +* Kokkos::Graph: Allow construction from CUDA/HIP graph [\#7664](https://github.com/kokkos/kokkos/pull/7664) +* HIP: Add experimental support for using multiple GPUs from one process [\#7130](https://github.com/kokkos/kokkos/pull/7130) + +### Backend and Architecture Enhancements: + +#### CUDA: +* Improved reduction performance, in particular on H100 and newer [\#7823](https://github.com/kokkos/kokkos/pull/7823) + +#### HIP: +* Change block size deduction to prefer smaller blocks/teams [\#7509](https://github.com/kokkos/kokkos/pull/7509) +* Allocate memory with stream ordered semantics (i.e. use `hipMallocAsync`) [\#7659](https://github.com/kokkos/kokkos/pull/7659) +* Fix a segfault when a virtual function called inside a kernel requires too many registers[\#7660](https://github.com/kokkos/kokkos/pull/7660) + +#### SYCL: +* Improve sorting performance for non-contiguous views [\#7502](https://github.com/kokkos/kokkos/pull/7502) + +#### Serial: +* Reduce fences overhead when using `Kokkos_ENABLE_ATOMICS_BYPASS` [\#7821](https://github.com/kokkos/kokkos/pull/7821) + +### General Enhancements +* Allow use of `kokkos_check` in `Config.cmake` without warnings [\#7669](https://github.com/kokkos/kokkos/pull/7669) +* Add simd compound assignments and update simd reductions [\#7486](https://github.com/kokkos/kokkos/pull/7486) +* Improve performance of the `inclusive_scan` algorithm with Cuda and HIP [\#7542](https://github.com/kokkos/kokkos/pull/7542) +* Reduce tooling interface overhead (don't pay for what you don't use) [\#7817](https://github.com/kokkos/kokkos/pull/7817) +* Avoid storing the view in `RandomAccessIterator` to increase performance [\#7304](https://github.com/kokkos/kokkos/pull/7304) +* Make `RandomAccessIterator` fulfill `std::random_access_iterator concept` [\#7451](https://github.com/kokkos/kokkos/pull/7451) +* Include information about support for system allocated memory in `print_configuration` (Cuda and HIP) [\#7673](https://github.com/kokkos/kokkos/pull/7673) + +### Build System Changes +* Add support for Zen 4 AMD microarchitecture [\#7550](https://github.com/kokkos/kokkos/pull/7550) +* Enable NVIDIA Grace architecture with NVHPC [\#7858](https://github.com/kokkos/kokkos/pull/7858) +* Support static library builds when using CUDA as CMake language [\#7830](https://github.com/kokkos/kokkos/pull/7830) + +### Incompatibilities (i.e. breaking changes) +* Change SIMD comparison operator to return `simd_mask` instead of `bool` [\#7781](https://github.com/kokkos/kokkos/pull/7781) +* Remove classic Intel compiler (icpc) support [\#7737](https://github.com/kokkos/kokkos/pull/7737) +* Remove `operator[]` overloads of Kokkos `basic_simd` and `basic_simd_mask` that return a reference [\#7630](https://github.com/kokkos/kokkos/pull/7630) + +### Deprecations +* Deprecate `StaticCrsGraph` and move it to Kokkos Kernels into `KokkosSparse::` [\#7516](https://github.com/kokkos/kokkos/pull/7516) +* Deprecate `native_simd` and hide `simd_abi` [\#7472](https://github.com/kokkos/kokkos/pull/7472) +* Deprecate Makefile support [\#7613](https://github.com/kokkos/kokkos/pull/7613) +* DualView: Deprecate direct access to d_view and h_view [\#7716](https://github.com/kokkos/kokkos/pull/7716) + +### Bug Fixes +* Fix performance bug affecting `atomic_fetch_{add,sub,min,max,and,or,xor}` on integral types `long` and `unsigned long` with HIP [\#7816](https://github.com/kokkos/kokkos/pull/7816) +* Fix execution of ranges with more than 2B elements [\#7797](https://github.com/kokkos/kokkos/pull/7797) +* Fix clean target when embedding Kokkos in another project [\#7557](https://github.com/kokkos/kokkos/pull/7557) +* Fix Zen3 flag for NVHPC [\#7558](https://github.com/kokkos/kokkos/pull/7558) +* graph: nodes must be stored by the graph [\#7619](https://github.com/kokkos/kokkos/pull/7619) +* Make sure lock arrays are on device before launching a graph [\#7685](https://github.com/kokkos/kokkos/pull/7685) +* Performance bug in `RangePolicy`: construct error message if and only if the precondition is violated [\#7809](https://github.com/kokkos/kokkos/pull/7809) +* simd: fix a bug in scalar min/max [\#7813](https://github.com/kokkos/kokkos/pull/7813) +* simd: fix a bug in non-masked reductions [\#7845](https://github.com/kokkos/kokkos/pull/7845) +* Cuda: fix incorrect iteration in `MDRangePolicy` of rank > 4 for high iteration counts [\#7724](https://github.com/kokkos/kokkos/pull/7724) +* Cuda: ignore gcc assembler options in `nvcc-wrapper` [\#7492](https://github.com/kokkos/kokkos/pull/7492) +* Build system: hint to `ARCH_NATIVE` if ARMv9 Grace arch is not explicitly supported by the compiler [\#7862](https://github.com/kokkos/kokkos/pull/7862) +* Use right arch for MI300A in makefiles [\#7786](https://github.com/kokkos/kokkos/pull/7786) +* Fix compiling BasicView on MSVC [\#7751](https://github.com/kokkos/kokkos/pull/7751) + ## 4.5.01 [Full Changelog](https://github.com/kokkos/kokkos/compare/4.5.00...4.5.01) diff --git a/lib/kokkos/CMakeLists.txt b/lib/kokkos/CMakeLists.txt index 6a70bea1497..7a4dc734448 100644 --- a/lib/kokkos/CMakeLists.txt +++ b/lib/kokkos/CMakeLists.txt @@ -148,8 +148,8 @@ elseif(NOT CMAKE_SIZEOF_VOID_P EQUAL 8) endif() set(Kokkos_VERSION_MAJOR 4) -set(Kokkos_VERSION_MINOR 5) -set(Kokkos_VERSION_PATCH 1) +set(Kokkos_VERSION_MINOR 6) +set(Kokkos_VERSION_PATCH 0) set(Kokkos_VERSION "${Kokkos_VERSION_MAJOR}.${Kokkos_VERSION_MINOR}.${Kokkos_VERSION_PATCH}") message(STATUS "Kokkos version: ${Kokkos_VERSION}") math(EXPR KOKKOS_VERSION "${Kokkos_VERSION_MAJOR} * 10000 + ${Kokkos_VERSION_MINOR} * 100 + ${Kokkos_VERSION_PATCH}") diff --git a/lib/kokkos/CTestConfig.cmake b/lib/kokkos/CTestConfig.cmake new file mode 100644 index 00000000000..deb80ab76a8 --- /dev/null +++ b/lib/kokkos/CTestConfig.cmake @@ -0,0 +1,4 @@ +set(CTEST_PROJECT_NAME Kokkos) +set(CTEST_NIGHTLY_START_TIME 01:00:00 UTC) +set(CTEST_SUBMIT_URL https://my.cdash.org/submit.php?project=Kokkos) +set(CTEST_DROP_SITE_CDASH TRUE) diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos index abdfb7a3166..65c576bb8d3 100644 --- a/lib/kokkos/Makefile.kokkos +++ b/lib/kokkos/Makefile.kokkos @@ -1,18 +1,26 @@ # Default settings common options. -#SPARTA specific settings: +#LAMMPS specific settings: + +KOKKOS_USE_DEPRECATED_MAKEFILES=1 + ifndef KOKKOS_PATH KOKKOS_PATH=../../lib/kokkos endif CXXFLAGS=$(CCFLAGS) ifeq ($(mode),shared) -CXXFLAGS += $(SHFLAGS) + CXXFLAGS += $(SHFLAGS) +endif + + +ifneq ($(KOKKOS_USE_DEPRECATED_MAKEFILES), 1) + $(error Makefile support is deprecated. Only CMake builds will be supported from Kokkos 5 on. Set KOKKOS_USE_DEPRECATED_MAKEFILES=1 to silence this error.) endif KOKKOS_VERSION_MAJOR = 4 -KOKKOS_VERSION_MINOR = 5 -KOKKOS_VERSION_PATCH = 1 +KOKKOS_VERSION_MINOR = 6 +KOKKOS_VERSION_PATCH = 0 KOKKOS_VERSION = $(shell echo $(KOKKOS_VERSION_MAJOR)*10000+$(KOKKOS_VERSION_MINOR)*100+$(KOKKOS_VERSION_PATCH) | bc) # Options: Cuda,HIP,SYCL,OpenMPTarget,OpenMP,Threads,Serial @@ -24,7 +32,7 @@ KOKKOS_DEVICES ?= "OpenMP" # ARM: ARMv80,ARMv81,ARMv8-ThunderX,ARMv8-TX2,A64FX,ARMv9-Grace # IBM: Power8,Power9 # AMD-GPUS: AMD_GFX906,AMD_GFX908,AMD_GFX90A,AMD_GFX940,AMD_GFX942,AMD_GFX942_APU,AMD_GFX1030,AMD_GFX1100,AMD_GFX1103 -# AMD-CPUS: AMDAVX,Zen,Zen2,Zen3 +# AMD-CPUS: AMDAVX,Zen,Zen2,Zen3,Zen4 # Intel-GPUs: Intel_Gen,Intel_Gen9,Intel_Gen11,Intel_Gen12LP,Intel_DG1,Intel_XeHP,Intel_PVC KOKKOS_ARCH ?= "" # Options: yes,no @@ -442,11 +450,14 @@ KOKKOS_INTERNAL_USE_ARCH_IBM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_ # AMD based. KOKKOS_INTERNAL_USE_ARCH_AMDAVX := $(call kokkos_has_string,$(KOKKOS_ARCH),AMDAVX) +KOKKOS_INTERNAL_USE_ARCH_ZEN4 := $(call kokkos_has_string,$(KOKKOS_ARCH),Zen4) KOKKOS_INTERNAL_USE_ARCH_ZEN3 := $(call kokkos_has_string,$(KOKKOS_ARCH),Zen3) KOKKOS_INTERNAL_USE_ARCH_ZEN2 := $(call kokkos_has_string,$(KOKKOS_ARCH),Zen2) -ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ZEN3), 0) - ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ZEN2), 0) - KOKKOS_INTERNAL_USE_ARCH_ZEN := $(call kokkos_has_string,$(KOKKOS_ARCH),Zen) +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ZEN4), 0) + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ZEN3), 0) + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ZEN2), 0) + KOKKOS_INTERNAL_USE_ARCH_ZEN := $(call kokkos_has_string,$(KOKKOS_ARCH),Zen) + endif endif endif @@ -463,8 +474,10 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX90A), 0) KOKKOS_INTERNAL_USE_ARCH_AMD_GFX90A := $(call kokkos_has_string,$(KOKKOS_ARCH),VEGA90A) endif KOKKOS_INTERNAL_USE_ARCH_AMD_GFX940 := $(call kokkos_has_string,$(KOKKOS_ARCH),AMD_GFX940) -KOKKOS_INTERNAL_USE_ARCH_AMD_GFX942 := $(call kokkos_has_string,$(KOKKOS_ARCH),AMD_GFX942) KOKKOS_INTERNAL_USE_ARCH_AMD_GFX942_APU := $(call kokkos_has_string,$(KOKKOS_ARCH),AMD_GFX942_APU) +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX942_APU), 0) + KOKKOS_INTERNAL_USE_ARCH_AMD_GFX942 := $(call kokkos_has_string,$(KOKKOS_ARCH),AMD_GFX942) +endif KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1030 := $(call kokkos_has_string,$(KOKKOS_ARCH),AMD_GFX1030) ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1030), 0) KOKKOS_INTERNAL_USE_ARCH_AMD_GFX1030 := $(call kokkos_has_string,$(KOKKOS_ARCH),NAVI1030) @@ -857,6 +870,19 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ZEN3), 1) endif endif +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ZEN4), 1) + tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AMD_ZEN4") + tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_AVX512XEON") + + ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1) + KOKKOS_CXXFLAGS += -xCORE-AVX512 + KOKKOS_LDFLAGS += -xCORE-AVX512 + else + KOKKOS_CXXFLAGS += -march=znver4 -mtune=znver4 + KOKKOS_LDFLAGS += -march=znver4 -mtune=znver4 + endif +endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX), 1) tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_ARMV80") tmp := $(call kokkos_append_header,"$H""define KOKKOS_ARCH_ARMV8_THUNDERX") diff --git a/lib/kokkos/README.md b/lib/kokkos/README.md index 56159b35c29..13d99c0bad7 100644 --- a/lib/kokkos/README.md +++ b/lib/kokkos/README.md @@ -18,24 +18,24 @@ Kokkos is a [Linux Foundation](https://linuxfoundation.org) project. To start learning about Kokkos: -- [Kokkos Lectures](https://kokkos.org/kokkos-core-wiki/videolectures.html): they contain a mix of lecture videos and hands-on exercises covering all the important capabilities. +- [Kokkos Lectures](https://kokkos.org/kokkos-core-wiki/tutorials-and-examples/video-lectures.html): they contain a mix of lecture videos and hands-on exercises covering all the important capabilities. - [Programming guide](https://kokkos.org/kokkos-core-wiki/programmingguide.html): contains in "narrative" form a technical description of the programming model, machine model, and the main building blocks like the Views and parallel dispatch. - [API reference](https://kokkos.org/kokkos-core-wiki/): organized by category, i.e., [core](https://kokkos.org/kokkos-core-wiki/API/core-index.html), [algorithms](https://kokkos.org/kokkos-core-wiki/API/algorithms-index.html) and [containers](https://kokkos.org/kokkos-core-wiki/API/containers-index.html) or, if you prefer, in [alphabetical order](https://kokkos.org/kokkos-core-wiki/API/alphabetical.html). -- [Use cases and Examples](https://kokkos.org/kokkos-core-wiki/usecases.html): a serie of examples ranging from how to use Kokkos with MPI to Fortran interoperability. +- [Use cases and Examples](https://kokkos.org/kokkos-core-wiki/tutorials-and-examples/use-cases-and-examples.html): a serie of examples ranging from how to use Kokkos with MPI to Fortran interoperability. ## Obtaining Kokkos The latest release of Kokkos can be obtained from the [GitHub releases page](https://github.com/kokkos/kokkos/releases/latest). -The current release is [4.5.01](https://github.com/kokkos/kokkos/releases/tag/4.5.01). +The current release is [4.6.00](https://github.com/kokkos/kokkos/releases/tag/4.6.00). ```bash -curl -OJ -L https://github.com/kokkos/kokkos/releases/download/4.5.01/kokkos-4.5.01.tar.gz +curl -OJ -L https://github.com/kokkos/kokkos/releases/download/4.6.00/kokkos-4.6.00.tar.gz # Or with wget -wget https://github.com/kokkos/kokkos/releases/download/4.5.01/kokkos-4.5.01.tar.gz +wget https://github.com/kokkos/kokkos/releases/download/4.6.00/kokkos-4.6.00.tar.gz ``` To clone the latest development version of Kokkos from GitHub: @@ -47,7 +47,7 @@ git clone -b develop https://github.com/kokkos/kokkos.git ### Building Kokkos To build Kokkos, you will need to have a C++ compiler that supports C++17 or later. -All requirements including minimum and primary tested compiler versions can be found [here](https://kokkos.org/kokkos-core-wiki/requirements.html). +All requirements including minimum and primary tested compiler versions can be found [here](https://kokkos.org/kokkos-core-wiki/get-started/requirements.html). Building and installation instructions are described [here](https://kokkos.org/kokkos-core-wiki/building.html). diff --git a/lib/kokkos/algorithms/CMakeLists.txt b/lib/kokkos/algorithms/CMakeLists.txt index 73ce9f7ec55..e257e4ccce0 100644 --- a/lib/kokkos/algorithms/CMakeLists.txt +++ b/lib/kokkos/algorithms/CMakeLists.txt @@ -5,3 +5,7 @@ endif() if(NOT ((KOKKOS_ENABLE_OPENMPTARGET AND KOKKOS_CXX_COMPILER_ID STREQUAL NVHPC) OR KOKKOS_ENABLE_OPENACC)) kokkos_add_test_directories(unit_tests) endif() + +if(Kokkos_ENABLE_BENCHMARKS) + add_subdirectory(perf_test) +endif() diff --git a/lib/kokkos/algorithms/perf_test/CMakeLists.txt b/lib/kokkos/algorithms/perf_test/CMakeLists.txt new file mode 100644 index 00000000000..a41d3f891b1 --- /dev/null +++ b/lib/kokkos/algorithms/perf_test/CMakeLists.txt @@ -0,0 +1,63 @@ +# FIXME: The following logic should be moved from here and also from `core/perf_test/CMakeLists.txt` to +# the root `CMakeLists.txt` in the form of a macro +# Find or download google/benchmark library +find_package(benchmark QUIET 1.5.6) +if(benchmark_FOUND) + message(STATUS "Using google benchmark found in ${benchmark_DIR}") +else() + message(STATUS "No installed google benchmark found, fetching from GitHub") + include(FetchContent) + set(BENCHMARK_ENABLE_TESTING OFF) + + list(APPEND CMAKE_MESSAGE_INDENT "[benchmark] ") + FetchContent_Declare( + googlebenchmark + DOWNLOAD_EXTRACT_TIMESTAMP FALSE + URL https://github.com/google/benchmark/archive/refs/tags/v1.7.1.tar.gz + URL_HASH MD5=0459a6c530df9851bee6504c3e37c2e7 + ) + FetchContent_MakeAvailable(googlebenchmark) + list(POP_BACK CMAKE_MESSAGE_INDENT) + + # Suppress clang-tidy diagnostics on code that we do not have control over + if(CMAKE_CXX_CLANG_TIDY) + set_target_properties(benchmark PROPERTIES CXX_CLANG_TIDY "") + endif() + + # FIXME: Check whether the following target_compile_options are needed. + # If so, clarify why. + target_compile_options(benchmark PRIVATE -w) + target_compile_options(benchmark_main PRIVATE -w) +endif() + +# FIXME: This function should be moved from here and also from `core/perf_test/CMakeLists.txt` to +# the root `CMakeLists.txt` +# FIXME: Could NAME be a one_value_keyword specified in cmake_parse_arguments? +function(KOKKOS_ADD_BENCHMARK NAME) + cmake_parse_arguments(BENCHMARK "" "" "SOURCES" ${ARGN}) + if(DEFINED BENCHMARK_UNPARSED_ARGUMENTS) + message(WARNING "Unexpected arguments when adding a benchmark: " ${BENCHMARK_UNPARSED_ARGUMENTS}) + endif() + + set(BENCHMARK_NAME Kokkos_${NAME}) + # FIXME: BenchmarkMain.cpp and Benchmark_Context.cpp should be moved to a common location from which + # they can be used by all performance tests. + list(APPEND BENCHMARK_SOURCES ../../core/perf_test/BenchmarkMain.cpp ../../core/perf_test/Benchmark_Context.cpp) + + add_executable(${BENCHMARK_NAME} ${BENCHMARK_SOURCES}) + target_link_libraries(${BENCHMARK_NAME} PRIVATE benchmark::benchmark Kokkos::kokkos impl_git_version) + target_include_directories(${BENCHMARK_NAME} SYSTEM PRIVATE ${benchmark_SOURCE_DIR}/include) + + # FIXME: This alone will not work. It might need an architecture and standard which need to be defined on target level. + # It will potentially go away with #7582. + foreach(SOURCE_FILE ${BENCHMARK_SOURCES}) + set_source_files_properties(${SOURCE_FILE} PROPERTIES LANGUAGE ${KOKKOS_COMPILE_LANGUAGE}) + endforeach() + + string(TIMESTAMP BENCHMARK_TIME "%Y-%m-%d_T%H-%M-%S" UTC) + set(BENCHMARK_ARGS --benchmark_counters_tabular=true --benchmark_out=${BENCHMARK_NAME}_${BENCHMARK_TIME}.json) + + add_test(NAME ${BENCHMARK_NAME} COMMAND ${BENCHMARK_NAME} ${BENCHMARK_ARGS}) +endfunction() + +kokkos_add_benchmark(PerformanceTest_InclusiveScan SOURCES test_inclusive_scan.cpp) diff --git a/lib/kokkos/algorithms/perf_test/test_inclusive_scan.cpp b/lib/kokkos/algorithms/perf_test/test_inclusive_scan.cpp new file mode 100644 index 00000000000..a0a5de6b075 --- /dev/null +++ b/lib/kokkos/algorithms/perf_test/test_inclusive_scan.cpp @@ -0,0 +1,191 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 4.0 +// Copyright (2022) National Technology & Engineering +// Solutions of Sandia, LLC (NTESS). +// +// Under the terms of Contract DE-NA0003525 with NTESS, +// the U.S. Government retains certain rights in this software. +// +// Part of Kokkos, under the Apache License v2.0 with LLVM Exceptions. +// See https://kokkos.org/LICENSE for license information. +// SPDX-License-Identifier: Apache-2.0 WITH LLVM-exception +// +//@HEADER + +#include +#include +#include +#include + +#include + +#include +#include +#include +// FIXME: Benchmark_Context.hpp should be moved to a common location +#include "../../core/perf_test/Benchmark_Context.hpp" + +namespace { + +namespace KE = Kokkos::Experimental; + +using ExecSpace = Kokkos::DefaultExecutionSpace; +using HostExecSpace = Kokkos::DefaultHostExecutionSpace; + +// A tag struct to identify when inclusive scan with the implicit sum +// based binary operation needs to be called. +template +struct ImpSumBinOp; + +template +struct SumFunctor { + KOKKOS_FUNCTION + ValueType operator()(const ValueType& a, const ValueType& b) const { + return (a + b); + } +}; + +template +struct MaxFunctor { + KOKKOS_FUNCTION + ValueType operator()(const ValueType& a, const ValueType& b) const { + if (a > b) + return a; + else + return b; + } +}; + +// Helper to obtain last element of a view +template +T obtain_last_elem(const Kokkos::View& v) { + T last_element; + Kokkos::deep_copy(last_element, Kokkos::subview(v, v.extent(0) - 1)); + return last_element; +} + +// Helper to allocate input and output views +template +auto prepare_views(const std::size_t kProbSize) { + Kokkos::View in{"input", kProbSize}; + Kokkos::View out{"output", kProbSize}; + + auto h_in = Kokkos::create_mirror_view(in); + + for (std::size_t i = 0; i < kProbSize; ++i) { + h_in(i) = i; + } + + Kokkos::deep_copy(in, h_in); + + return std::make_tuple(in, out, h_in); +} + +// Perform scan with a reference implementation +template > +T ref_scan(const ViewType& h_in, ScanFunctor scan_functor = ScanFunctor()) { + std::size_t view_size = h_in.extent(0); + + Kokkos::View h_out("output", view_size); + + // FIXME: We have GCC 8.4.0 based check in our ORNL Jenkins CI. + // std::inclusive_scan is available only from GCC 9.3. Since, GCC 9.1 + // std::inclusive_scan that takes execution policy is available. However, + // there is error with header before GCC 10.1. + h_out(0) = h_in(0); + + for (std::size_t i = 1; i < view_size; ++i) { + h_out(i) = scan_functor(h_in(i), h_out(i - 1)); + } + + return h_out(view_size - 1); +} + +// Inclusive Scan with default binary operation (sum) or user provided functor +// Note: The nature of the functor must be compatible with the +// elements in the input and output views +template class ScanFunctor = ImpSumBinOp> +auto inclusive_scan(const Kokkos::View& in, + const Kokkos::View& out, T res_check) { + ExecSpace().fence(); + Kokkos::Timer timer; + + if constexpr (std::is_same_v, ImpSumBinOp>) { + KE::inclusive_scan("Default scan", ExecSpace(), KE::cbegin(in), + KE::cend(in), KE::begin(out)); + } else { + KE::inclusive_scan("Scan using a functor", ExecSpace(), KE::cbegin(in), + KE::cend(in), KE::begin(out), ScanFunctor()); + } + + ExecSpace().fence(); + double time_scan = timer.seconds(); + + T res_scan = obtain_last_elem(out); + bool passed = (res_check == res_scan); + + return std::make_tuple(time_scan, passed); +} + +// Benchmark: Inclusive Scan with default binary operation (sum) +// or user provided functor +template class ScanFunctor = ImpSumBinOp> +void BM_inclusive_scan(benchmark::State& state) { + const std::size_t kProbSize = state.range(0); + + auto [in, out, h_in] = prepare_views(kProbSize); + + T res_check; + + if constexpr (std::is_same_v, ImpSumBinOp>) { + res_check = ref_scan(h_in); + } else { + res_check = ref_scan(h_in, ScanFunctor()); + } + + double time_scan = 0.; + bool passed = false; + + for (auto _ : state) { + if constexpr (std::is_same_v, ImpSumBinOp>) { + std::tie(time_scan, passed) = inclusive_scan(in, out, res_check); + } else { + std::tie(time_scan, passed) = + inclusive_scan(in, out, res_check); + } + + KokkosBenchmark::report_results(state, in, 2, time_scan); + state.counters["Passed"] = passed; + } +} + +constexpr std::size_t PROB_SIZE = 100'000'000; + +} // anonymous namespace + +// FIXME: Add logic to pass min. warm-up time. Also, the value should be set +// by the user. Say, via the environment variable BENCHMARK_MIN_WARMUP_TIME. + +BENCHMARK(BM_inclusive_scan)->Arg(PROB_SIZE)->UseManualTime(); +BENCHMARK(BM_inclusive_scan)->Arg(PROB_SIZE)->UseManualTime(); +BENCHMARK(BM_inclusive_scan)->Arg(PROB_SIZE)->UseManualTime(); +BENCHMARK(BM_inclusive_scan) + ->Arg(PROB_SIZE) + ->UseManualTime(); +BENCHMARK(BM_inclusive_scan) + ->Arg(PROB_SIZE) + ->UseManualTime(); +BENCHMARK(BM_inclusive_scan) + ->Arg(PROB_SIZE) + ->UseManualTime(); +BENCHMARK(BM_inclusive_scan) + ->Arg(PROB_SIZE) + ->UseManualTime(); +BENCHMARK(BM_inclusive_scan) + ->Arg(PROB_SIZE) + ->UseManualTime(); +BENCHMARK(BM_inclusive_scan) + ->Arg(PROB_SIZE) + ->UseManualTime(); diff --git a/lib/kokkos/algorithms/src/Kokkos_Random.hpp b/lib/kokkos/algorithms/src/Kokkos_Random.hpp index b28ea4c2ca9..54a853fa558 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Random.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Random.hpp @@ -587,11 +587,13 @@ struct Random_XorShift1024_State { int state_idx) : state_(&v(state_idx, 0)), stride_(v.stride_1()) {} + // NOLINTBEGIN(bugprone-implicit-widening-of-multiplication-result) KOKKOS_FUNCTION uint64_t operator[](const int i) const { return state_[i * stride_]; } KOKKOS_FUNCTION uint64_t& operator[](const int i) { return state_[i * stride_]; } + // NOLINTEND(bugprone-implicit-widening-of-multiplication-result) }; template @@ -670,7 +672,12 @@ struct Random_UniqueIndex> { View>; KOKKOS_FUNCTION static int get_state_idx(const locks_view_type& locks_) { +#if defined(KOKKOS_COMPILER_INTEL_LLVM) && \ + KOKKOS_COMPILER_INTEL_LLVM >= 20250000 + auto item = sycl::ext::oneapi::this_work_item::get_nd_item<3>(); +#else auto item = sycl::ext::oneapi::experimental::this_nd_item<3>(); +#endif std::size_t threadIdx[3] = {item.get_local_id(2), item.get_local_id(1), item.get_local_id(0)}; std::size_t blockIdx[3] = {item.get_group(2), item.get_group(1), diff --git a/lib/kokkos/algorithms/src/sorting/Kokkos_BinOpsPublicAPI.hpp b/lib/kokkos/algorithms/src/sorting/Kokkos_BinOpsPublicAPI.hpp index 8e7de32a07b..b093b72ad64 100644 --- a/lib/kokkos/algorithms/src/sorting/Kokkos_BinOpsPublicAPI.hpp +++ b/lib/kokkos/algorithms/src/sorting/Kokkos_BinOpsPublicAPI.hpp @@ -45,7 +45,7 @@ struct BinOp1D { // For integral types the number of bins may be larger than the range // in which case we can exactly have one unique value per bin // and then don't need to sort bins. - if (std::is_integral::value && + if (std::is_integral_v && (static_cast(max) - static_cast(min)) <= static_cast(max_bins)) { mul_ = 1.; diff --git a/lib/kokkos/algorithms/src/sorting/Kokkos_SortPublicAPI.hpp b/lib/kokkos/algorithms/src/sorting/Kokkos_SortPublicAPI.hpp index 20026c77e41..308e9e3a008 100644 --- a/lib/kokkos/algorithms/src/sorting/Kokkos_SortPublicAPI.hpp +++ b/lib/kokkos/algorithms/src/sorting/Kokkos_SortPublicAPI.hpp @@ -53,13 +53,9 @@ void sort(const ExecutionSpace& exec, if constexpr (Impl::better_off_calling_std_sort_v) { exec.fence("Kokkos::sort without comparator use std::sort"); - if (view.span_is_contiguous()) { - std::sort(view.data(), view.data() + view.size()); - } else { - auto first = ::Kokkos::Experimental::begin(view); - auto last = ::Kokkos::Experimental::end(view); - std::sort(first, last); - } + auto first = ::Kokkos::Experimental::begin(view); + auto last = ::Kokkos::Experimental::end(view); + std::sort(first, last); } else { Impl::sort_device_view_without_comparator(exec, view); } @@ -111,13 +107,9 @@ void sort(const ExecutionSpace& exec, if constexpr (Impl::better_off_calling_std_sort_v) { exec.fence("Kokkos::sort with comparator use std::sort"); - if (view.span_is_contiguous()) { - std::sort(view.data(), view.data() + view.size(), comparator); - } else { - auto first = ::Kokkos::Experimental::begin(view); - auto last = ::Kokkos::Experimental::end(view); - std::sort(first, last, comparator); - } + auto first = ::Kokkos::Experimental::begin(view); + auto last = ::Kokkos::Experimental::end(view); + std::sort(first, last, comparator); } else { Impl::sort_device_view_with_comparator(exec, view, comparator); } diff --git a/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortByKeyImpl.hpp b/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortByKeyImpl.hpp index 2a8f761d9b4..f17d254b0bc 100644 --- a/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortByKeyImpl.hpp +++ b/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortByKeyImpl.hpp @@ -47,6 +47,7 @@ #ifdef _CubLog #undef _CubLog #endif +// NOLINTNEXTLINE(bugprone-reserved-identifier) #define _CubLog #include #include @@ -65,12 +66,24 @@ #include #endif -#if defined(KOKKOS_ENABLE_ONEDPL) && \ - (ONEDPL_VERSION_MAJOR > 2022 || \ - (ONEDPL_VERSION_MAJOR == 2022 && ONEDPL_VERSION_MINOR >= 2)) -#define KOKKOS_ONEDPL_HAS_SORT_BY_KEY +#ifdef KOKKOS_ENABLE_ONEDPL +#define KOKKOS_IMPL_ONEDPL_VERSION \ + ONEDPL_VERSION_MAJOR * 10000 + ONEDPL_VERSION_MINOR * 100 + \ + ONEDPL_VERSION_PATCH +#define KOKKOS_IMPL_ONEDPL_VERSION_GREATER_EQUAL(MAJOR, MINOR, PATCH) \ + (KOKKOS_IMPL_ONEDPL_VERSION >= ((MAJOR)*10000 + (MINOR)*100 + (PATCH))) + +#if KOKKOS_IMPL_ONEDPL_VERSION_GREATER_EQUAL(2022, 2, 0) +#define KOKKOS_IMPL_ONEDPL_HAS_SORT_BY_KEY +#pragma GCC diagnostic push +#pragma GCC diagnostic ignored "-Wshadow" +#pragma GCC diagnostic ignored "-Wunused-local-typedef" +#pragma GCC diagnostic ignored "-Wunused-parameter" +#pragma GCC diagnostic ignored "-Wunused-variable" #include #include +#pragma GCC diagnostic pop +#endif #endif namespace Kokkos::Impl { @@ -141,12 +154,18 @@ void sort_by_key_rocthrust( #endif #if defined(KOKKOS_ENABLE_ONEDPL) + +#if KOKKOS_IMPL_ONEDPL_VERSION_GREATER_EQUAL(2022, 7, 1) +template +inline constexpr bool sort_on_device_v = true; +#else template inline constexpr bool sort_on_device_v = std::is_same_v || std::is_same_v; +#endif -#ifdef KOKKOS_ONEDPL_HAS_SORT_BY_KEY +#ifdef KOKKOS_IMPL_ONEDPL_HAS_SORT_BY_KEY template void sort_by_key_onedpl( @@ -154,6 +173,14 @@ void sort_by_key_onedpl( const Kokkos::View& keys, const Kokkos::View& values, MaybeComparator&&... maybeComparator) { + auto queue = exec.sycl_queue(); + auto policy = oneapi::dpl::execution::make_device_policy(queue); +#if KOKKOS_IMPL_ONEDPL_VERSION_GREATER_EQUAL(2022, 7, 1) + oneapi::dpl::sort_by_key(policy, ::Kokkos::Experimental::begin(keys), + ::Kokkos::Experimental::end(keys), + ::Kokkos::Experimental::begin(values), + std::forward(maybeComparator)...); +#else if (keys.stride(0) != 1 && values.stride(0) != 1) { Kokkos::abort( "SYCL sort_by_key only supports rank-1 Views with stride(0) = 1."); @@ -161,11 +188,10 @@ void sort_by_key_onedpl( // Can't use Experimental::begin/end here since the oneDPL then assumes that // the data is on the host. - auto queue = exec.sycl_queue(); - auto policy = oneapi::dpl::execution::make_device_policy(queue); const int n = keys.extent(0); oneapi::dpl::sort_by_key(policy, keys.data(), keys.data() + n, values.data(), std::forward(maybeComparator)...); +#endif } #endif #endif @@ -336,12 +362,18 @@ void sort_by_key_device_view_without_comparator( const Kokkos::SYCL& exec, const Kokkos::View& keys, const Kokkos::View& values) { -#ifdef KOKKOS_ONEDPL_HAS_SORT_BY_KEY +#ifdef KOKKOS_IMPL_ONEDPL_HAS_SORT_BY_KEY +#if KOKKOS_IMPL_ONEDPL_VERSION_GREATER_EQUAL(2022, 7, 1) + sort_by_key_onedpl(exec, keys, values); +#else if (keys.stride(0) == 1 && values.stride(0) == 1) sort_by_key_onedpl(exec, keys, values); else -#endif sort_by_key_via_sort(exec, keys, values); +#endif +#else + sort_by_key_via_sort(exec, keys, values); +#endif } #endif @@ -394,12 +426,18 @@ void sort_by_key_device_view_with_comparator( const Kokkos::View& keys, const Kokkos::View& values, const ComparatorType& comparator) { -#ifdef KOKKOS_ONEDPL_HAS_SORT_BY_KEY +#ifdef KOKKOS_IMPL_ONEDPL_HAS_SORT_BY_KEY +#if KOKKOS_IMPL_ONEDPL_VERSION_GREATER_EQUAL(2022, 7, 1) + sort_by_key_onedpl(exec, keys, values, comparator); +#else if (keys.stride(0) == 1 && values.stride(0) == 1) sort_by_key_onedpl(exec, keys, values, comparator); else -#endif sort_by_key_via_sort(exec, keys, values, comparator); +#endif +#else + sort_by_key_via_sort(exec, keys, values, comparator); +#endif } #endif @@ -416,7 +454,9 @@ sort_by_key_device_view_with_comparator( sort_by_key_via_sort(exec, keys, values, comparator); } -#undef KOKKOS_ONEDPL_HAS_SORT_BY_KEY +#undef KOKKOS_IMPL_ONEDPL_HAS_SORT_BY_KEY } // namespace Kokkos::Impl +#undef KOKKOS_IMPL_ONEDPL_VERSION +#undef KOKKOS_IMPL_ONEDPL_VERSION_GREATER_EQUAL #endif diff --git a/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortImpl.hpp b/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortImpl.hpp index 734ce450f69..fa7c28b4d07 100644 --- a/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortImpl.hpp +++ b/lib/kokkos/algorithms/src/sorting/impl/Kokkos_SortImpl.hpp @@ -51,6 +51,7 @@ #ifdef _CubLog #undef _CubLog #endif +// NOLINTNEXTLINE(bugprone-reserved-identifier) #define _CubLog #include #include @@ -70,8 +71,20 @@ #endif #if defined(KOKKOS_ENABLE_ONEDPL) +#pragma GCC diagnostic push +#pragma GCC diagnostic ignored "-Wshadow" +#pragma GCC diagnostic ignored "-Wunused-local-typedef" +#pragma GCC diagnostic ignored "-Wunused-parameter" +#pragma GCC diagnostic ignored "-Wunused-variable" #include #include +#pragma GCC diagnostic pop + +#define KOKKOS_IMPL_ONEDPL_VERSION \ + ONEDPL_VERSION_MAJOR * 10000 + ONEDPL_VERSION_MINOR * 100 + \ + ONEDPL_VERSION_PATCH +#define KOKKOS_IMPL_ONEDPL_VERSION_GREATER_EQUAL(MAJOR, MINOR, PATCH) \ + (KOKKOS_IMPL_ONEDPL_VERSION >= ((MAJOR)*10000 + (MINOR)*100 + (PATCH))) #endif namespace Kokkos { @@ -221,6 +234,10 @@ void sort_onedpl(const Kokkos::SYCL& space, "SYCL execution space is not able to access the memory space " "of the View argument!"); +#if KOKKOS_IMPL_ONEDPL_VERSION_GREATER_EQUAL(2022, 7, 1) + static_assert(ViewType::rank == 1, + "Kokkos::sort currently only supports rank-1 Views."); +#else static_assert( (ViewType::rank == 1) && (std::is_same_v || @@ -234,18 +251,26 @@ void sort_onedpl(const Kokkos::SYCL& space, if (view.stride(0) != 1) { Kokkos::abort("SYCL sort only supports rank-1 Views with stride(0) = 1."); } +#endif if (view.extent(0) <= 1) { return; } - // Can't use Experimental::begin/end here since the oneDPL then assumes that - // the data is on the host. auto queue = space.sycl_queue(); auto policy = oneapi::dpl::execution::make_device_policy(queue); + +#if KOKKOS_IMPL_ONEDPL_VERSION_GREATER_EQUAL(2022, 7, 1) + oneapi::dpl::sort(policy, ::Kokkos::Experimental::begin(view), + ::Kokkos::Experimental::end(view), + std::forward(maybeComparator)...); +#else + // Can't use Experimental::begin/end here since the oneDPL then assumes that + // the data is on the host. const int n = view.extent(0); oneapi::dpl::sort(policy, view.data(), view.data() + n, std::forward(maybeComparator)...); +#endif } #endif @@ -269,29 +294,19 @@ void copy_to_host_run_stdsort_copy_back( KE::copy(exec, view, view_dc); // run sort on the mirror of view_dc - auto mv_h = create_mirror_view_and_copy(Kokkos::HostSpace(), view_dc); - if (view.span_is_contiguous()) { - std::sort(mv_h.data(), mv_h.data() + mv_h.size(), - std::forward(maybeComparator)...); - } else { - auto first = KE::begin(mv_h); - auto last = KE::end(mv_h); - std::sort(first, last, std::forward(maybeComparator)...); - } + auto mv_h = create_mirror_view_and_copy(Kokkos::HostSpace(), view_dc); + auto first = KE::begin(mv_h); + auto last = KE::end(mv_h); + std::sort(first, last, std::forward(maybeComparator)...); Kokkos::deep_copy(exec, view_dc, mv_h); // copy back to argument view KE::copy(exec, KE::cbegin(view_dc), KE::cend(view_dc), KE::begin(view)); } else { auto view_h = create_mirror_view_and_copy(Kokkos::HostSpace(), view); - if (view.span_is_contiguous()) { - std::sort(view_h.data(), view_h.data() + view_h.size(), - std::forward(maybeComparator)...); - } else { - auto first = KE::begin(view_h); - auto last = KE::end(view_h); - std::sort(first, last, std::forward(maybeComparator)...); - } + auto first = KE::begin(view_h); + auto last = KE::end(view_h); + std::sort(first, last, std::forward(maybeComparator)...); Kokkos::deep_copy(exec, view, view_h); } } @@ -332,11 +347,15 @@ void sort_device_view_without_comparator( "sort_device_view_without_comparator: supports rank-1 Views " "with LayoutLeft, LayoutRight or LayoutStride"); +#if KOKKOS_IMPL_ONEDPL_VERSION_GREATER_EQUAL(2022, 7, 1) + sort_onedpl(exec, view); +#else if (view.stride(0) == 1) { sort_onedpl(exec, view); } else { copy_to_host_run_stdsort_copy_back(exec, view); } +#endif } #endif @@ -387,11 +406,15 @@ void sort_device_view_with_comparator( "sort_device_view_with_comparator: supports rank-1 Views " "with LayoutLeft, LayoutRight or LayoutStride"); +#if KOKKOS_IMPL_ONEDPL_VERSION_GREATER_EQUAL(2022, 7, 1) + sort_onedpl(exec, view, comparator); +#else if (view.stride(0) == 1) { sort_onedpl(exec, view, comparator); } else { copy_to_host_run_stdsort_copy_back(exec, view, comparator); } +#endif } #endif @@ -423,4 +446,7 @@ sort_device_view_with_comparator( } // namespace Impl } // namespace Kokkos + +#undef KOKKOS_IMPL_ONEDPL_VERSION +#undef KOKKOS_IMPL_ONEDPL_VERSION_GREATER_EQUAL #endif diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Constraints.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Constraints.hpp index da16141f5a7..2e73ace8d59 100644 --- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Constraints.hpp +++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Constraints.hpp @@ -238,12 +238,9 @@ KOKKOS_INLINE_FUNCTION void expect_no_overlap( [[maybe_unused]] IteratorType2 s_first) { if constexpr (is_kokkos_iterator_v && is_kokkos_iterator_v) { - auto const view1 = first.view(); - auto const view2 = s_first.view(); - - std::size_t stride1 = view1.stride(0); - std::size_t stride2 = view2.stride(0); - ptrdiff_t first_diff = view1.data() - view2.data(); + std::size_t stride1 = first.stride(); + std::size_t stride2 = s_first.stride(); + ptrdiff_t first_diff = first.data() - s_first.data(); // FIXME If strides are not identical, checks may not be made // with the cost of O(1) @@ -251,8 +248,8 @@ KOKKOS_INLINE_FUNCTION void expect_no_overlap( // If first_diff == 0, there is already an overlap if (stride1 == stride2 || first_diff == 0) { [[maybe_unused]] bool is_no_overlap = (first_diff % stride1); - auto* first_pointer1 = view1.data(); - auto* first_pointer2 = view2.data(); + auto* first_pointer1 = first.data(); + auto* first_pointer2 = s_first.data(); [[maybe_unused]] auto* last_pointer1 = first_pointer1 + (last - first); [[maybe_unused]] auto* last_pointer2 = first_pointer2 + (last - first); KOKKOS_EXPECTS(first_pointer1 >= last_pointer2 || diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyIf.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyIf.hpp index ad7b8bb8cab..ef39be6366a 100644 --- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyIf.hpp +++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_CopyIf.hpp @@ -150,9 +150,8 @@ KOKKOS_FUNCTION OutputIterator copy_if_team_impl( return d_first + count; } -#if defined KOKKOS_COMPILER_INTEL || \ - (defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ - !defined(KOKKOS_COMPILER_MSVC)) +#if defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ + !defined(KOKKOS_COMPILER_MSVC) __builtin_unreachable(); #endif } diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ExclusiveScan.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ExclusiveScan.hpp index 6da992b4bbe..08e04810f67 100644 --- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ExclusiveScan.hpp +++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_ExclusiveScan.hpp @@ -103,7 +103,7 @@ OutputIteratorType exclusive_scan_custom_op_exespace_impl( // aliases using index_type = typename InputIteratorType::difference_type; - using unary_op_type = StdNumericScanIdentityReferenceUnaryFunctor; + using unary_op_type = StdNumericScanIdentityReferenceUnaryFunctor; using func_type = TransformExclusiveScanFunctorWithValueWrapper< ExecutionSpace, index_type, ValueType, InputIteratorType, OutputIteratorType, BinaryOpType, unary_op_type>; @@ -177,7 +177,7 @@ KOKKOS_FUNCTION OutputIteratorType exclusive_scan_custom_op_team_impl( // aliases using exe_space = typename TeamHandleType::execution_space; - using unary_op_type = StdNumericScanIdentityReferenceUnaryFunctor; + using unary_op_type = StdNumericScanIdentityReferenceUnaryFunctor; using index_type = typename InputIteratorType::difference_type; using func_type = TransformExclusiveScanFunctorWithoutValueWrapper< exe_space, index_type, ValueType, InputIteratorType, OutputIteratorType, diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_IdentityReferenceUnaryFunctor.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_IdentityReferenceUnaryFunctor.hpp index 252511c5d0c..928508fdfb3 100644 --- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_IdentityReferenceUnaryFunctor.hpp +++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_IdentityReferenceUnaryFunctor.hpp @@ -23,10 +23,11 @@ namespace Kokkos { namespace Experimental { namespace Impl { -template struct StdNumericScanIdentityReferenceUnaryFunctor { - KOKKOS_FUNCTION - constexpr const ValueType& operator()(const ValueType& a) const { return a; } + template + KOKKOS_FUNCTION constexpr T&& operator()(T&& t) const { + return static_cast(t); + } }; } // namespace Impl diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_InclusiveScan.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_InclusiveScan.hpp index 0b4acec0feb..867d0b02667 100644 --- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_InclusiveScan.hpp +++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_InclusiveScan.hpp @@ -18,12 +18,60 @@ #define KOKKOS_STD_ALGORITHMS_INCLUSIVE_SCAN_IMPL_HPP #include +#include #include "Kokkos_Constraints.hpp" #include "Kokkos_HelperPredicates.hpp" #include #include #include +#if defined(KOKKOS_ENABLE_CUDA) + +// Workaround for `Instruction 'shfl' without '.sync' is not supported on +// .target sm_70 and higher from PTX ISA version 6.4`. +// Also see https://github.com/NVIDIA/cub/pull/170. +#if !defined(CUB_USE_COOPERATIVE_GROUPS) +#define CUB_USE_COOPERATIVE_GROUPS +#endif + +#pragma GCC diagnostic push +#pragma GCC diagnostic ignored "-Wshadow" +#pragma GCC diagnostic ignored "-Wsuggest-override" + +#if defined(KOKKOS_COMPILER_CLANG) +// Some versions of Clang fail to compile Thrust, failing with errors like +// this: +// /thrust/system/cuda/detail/core/agent_launcher.h:557:11: +// error: use of undeclared identifier 'va_printf' +// The exact combination of versions for Clang and Thrust (or CUDA) for this +// failure was not investigated, however even very recent version combination +// (Clang 10.0.0 and Cuda 10.0) demonstrated failure. +// +// Defining _CubLog here locally allows us to avoid that code path, however +// disabling some debugging diagnostics +#pragma push_macro("_CubLog") +#ifdef _CubLog +#undef _CubLog +#endif +// NOLINTNEXTLINE(bugprone-reserved-identifier) +#define _CubLog +#include +#include +#pragma pop_macro("_CubLog") +#else +#include +#include +#endif + +#pragma GCC diagnostic pop + +#endif + +#if defined(KOKKOS_ENABLE_ROCTHRUST) +#include +#include +#endif + namespace Kokkos { namespace Experimental { namespace Impl { @@ -101,9 +149,48 @@ struct InclusiveScanDefaultFunctor { } }; -// -// exespace impl -// +// ------------------------------------------------------------- +// inclusive_scan_default_op_exespace_impl +// ------------------------------------------------------------- + +#if defined(KOKKOS_ENABLE_CUDA) +template +OutputIteratorType inclusive_scan_default_op_exespace_impl( + const std::string& label, const Cuda& ex, InputIteratorType first_from, + InputIteratorType last_from, OutputIteratorType first_dest) { + const auto thrust_ex = thrust::cuda::par.on(ex.cuda_stream()); + + Kokkos::Profiling::pushRegion(label + " via thrust::inclusive_scan"); + + thrust::inclusive_scan(thrust_ex, first_from, last_from, first_dest); + + Kokkos::Profiling::popRegion(); + + const auto num_elements = thrust::distance(first_from, last_from); + + return first_dest + num_elements; +} +#endif + +#if defined(KOKKOS_ENABLE_ROCTHRUST) +template +OutputIteratorType inclusive_scan_default_op_exespace_impl( + const std::string& label, const HIP& ex, InputIteratorType first_from, + InputIteratorType last_from, OutputIteratorType first_dest) { + const auto thrust_ex = thrust::hip::par.on(ex.hip_stream()); + + Kokkos::Profiling::pushRegion(label + " via thrust::inclusive_scan"); + + thrust::inclusive_scan(thrust_ex, first_from, last_from, first_dest); + + Kokkos::Profiling::popRegion(); + + const auto num_elements = thrust::distance(first_from, last_from); + + return first_dest + num_elements; +} +#endif + template OutputIteratorType inclusive_scan_default_op_exespace_impl( @@ -132,11 +219,16 @@ OutputIteratorType inclusive_scan_default_op_exespace_impl( // run const auto num_elements = Kokkos::Experimental::distance(first_from, last_from); + + Kokkos::Profiling::pushRegion(label + " via Kokkos::parallel_scan"); + ::Kokkos::parallel_scan(label, RangePolicy(ex, 0, num_elements), func_type(first_from, first_dest)); ex.fence("Kokkos::inclusive_scan_default_op: fence after operation"); + Kokkos::Profiling::popRegion(); + // return return first_dest + num_elements; } @@ -144,6 +236,49 @@ OutputIteratorType inclusive_scan_default_op_exespace_impl( // ------------------------------------------------------------- // inclusive_scan_custom_binary_op_impl // ------------------------------------------------------------- + +#if defined(KOKKOS_ENABLE_CUDA) +template +OutputIteratorType inclusive_scan_custom_binary_op_exespace_impl( + const std::string& label, const Cuda& ex, InputIteratorType first_from, + InputIteratorType last_from, OutputIteratorType first_dest, + BinaryOpType binary_op) { + const auto thrust_ex = thrust::cuda::par.on(ex.cuda_stream()); + + Kokkos::Profiling::pushRegion(label + " via thrust::inclusive_scan"); + + thrust::inclusive_scan(thrust_ex, first_from, last_from, first_dest, + binary_op); + + Kokkos::Profiling::popRegion(); + + const auto num_elements = thrust::distance(first_from, last_from); + + return first_dest + num_elements; +} +#endif + +#if defined(KOKKOS_ENABLE_ROCTHRUST) +template +OutputIteratorType inclusive_scan_custom_binary_op_exespace_impl( + const std::string& label, const HIP& ex, InputIteratorType first_from, + InputIteratorType last_from, OutputIteratorType first_dest, + BinaryOpType binary_op) { + const auto thrust_ex = thrust::hip::par.on(ex.hip_stream()); + + Kokkos::Profiling::pushRegion(label + " via thrust::inclusive_scan"); + + thrust::inclusive_scan(thrust_ex, first_from, last_from, first_dest, + binary_op); + + Kokkos::Profiling::popRegion(); + + const auto num_elements = thrust::distance(first_from, last_from); + + return first_dest + num_elements; +} +#endif + template OutputIteratorType inclusive_scan_custom_binary_op_exespace_impl( @@ -160,7 +295,7 @@ OutputIteratorType inclusive_scan_custom_binary_op_exespace_impl( using index_type = typename InputIteratorType::difference_type; using value_type = std::remove_const_t; - using unary_op_type = StdNumericScanIdentityReferenceUnaryFunctor; + using unary_op_type = StdNumericScanIdentityReferenceUnaryFunctor; using func_type = ExeSpaceTransformInclusiveScanNoInitValueFunctor< ExecutionSpace, index_type, value_type, InputIteratorType, OutputIteratorType, BinaryOpType, unary_op_type>; @@ -168,11 +303,16 @@ OutputIteratorType inclusive_scan_custom_binary_op_exespace_impl( // run const auto num_elements = Kokkos::Experimental::distance(first_from, last_from); + + Kokkos::Profiling::pushRegion(label + " via Kokkos::parallel_scan"); + ::Kokkos::parallel_scan( label, RangePolicy(ex, 0, num_elements), func_type(first_from, first_dest, binary_op, unary_op_type())); ex.fence("Kokkos::inclusive_scan_custom_binary_op: fence after operation"); + Kokkos::Profiling::popRegion(); + // return return first_dest + num_elements; } @@ -195,7 +335,7 @@ OutputIteratorType inclusive_scan_custom_binary_op_exespace_impl( // aliases using index_type = typename InputIteratorType::difference_type; - using unary_op_type = StdNumericScanIdentityReferenceUnaryFunctor; + using unary_op_type = StdNumericScanIdentityReferenceUnaryFunctor; using func_type = ExeSpaceTransformInclusiveScanWithInitValueFunctor< ExecutionSpace, index_type, ValueType, InputIteratorType, OutputIteratorType, BinaryOpType, unary_op_type>; @@ -203,12 +343,17 @@ OutputIteratorType inclusive_scan_custom_binary_op_exespace_impl( // run const auto num_elements = Kokkos::Experimental::distance(first_from, last_from); + + Kokkos::Profiling::pushRegion(label + " via Kokkos::parallel_scan"); + ::Kokkos::parallel_scan(label, RangePolicy(ex, 0, num_elements), func_type(first_from, first_dest, binary_op, unary_op_type(), std::move(init_value))); ex.fence("Kokkos::inclusive_scan_custom_binary_op: fence after operation"); + Kokkos::Profiling::popRegion(); + // return return first_dest + num_elements; } @@ -283,7 +428,7 @@ KOKKOS_FUNCTION OutputIteratorType inclusive_scan_custom_binary_op_team_impl( // aliases using exe_space = typename TeamHandleType::execution_space; - using unary_op_type = StdNumericScanIdentityReferenceUnaryFunctor; + using unary_op_type = StdNumericScanIdentityReferenceUnaryFunctor; using func_type = TeamTransformInclusiveScanNoInitValueFunctor< exe_space, value_type, InputIteratorType, OutputIteratorType, BinaryOpType, unary_op_type>; @@ -291,7 +436,6 @@ KOKKOS_FUNCTION OutputIteratorType inclusive_scan_custom_binary_op_team_impl( // run const auto num_elements = Kokkos::Experimental::distance(first_from, last_from); - ::Kokkos::parallel_scan( TeamThreadRange(teamHandle, 0, num_elements), func_type(first_from, first_dest, binary_op, unary_op_type())); @@ -325,7 +469,7 @@ KOKKOS_FUNCTION OutputIteratorType inclusive_scan_custom_binary_op_team_impl( // aliases using exe_space = typename TeamHandleType::execution_space; - using unary_op_type = StdNumericScanIdentityReferenceUnaryFunctor; + using unary_op_type = StdNumericScanIdentityReferenceUnaryFunctor; using func_type = TeamTransformInclusiveScanWithInitValueFunctor< exe_space, ValueType, InputIteratorType, OutputIteratorType, BinaryOpType, unary_op_type>; diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_RandomAccessIterator.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_RandomAccessIterator.hpp index e8c638c94c7..c504673c3d6 100644 --- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_RandomAccessIterator.hpp +++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_RandomAccessIterator.hpp @@ -18,6 +18,7 @@ #define KOKKOS_RANDOM_ACCESS_ITERATOR_IMPL_HPP #include +#include // declval #include #include #include "Kokkos_Constraints.hpp" @@ -29,8 +30,29 @@ namespace Impl { template class RandomAccessIterator; +namespace { + +template +struct is_always_strided { + static_assert(is_view_v); + + constexpr static bool value = +#ifdef KOKKOS_ENABLE_IMPL_MDSPAN + decltype(std::declval().to_mdspan())::is_always_strided(); +#else + (std::is_same_v || + std::is_same_v || + std::is_same_v); +#endif +}; + +} // namespace + template -class RandomAccessIterator< ::Kokkos::View > { +class RandomAccessIterator<::Kokkos::View> { public: using view_type = ::Kokkos::View; using iterator_type = RandomAccessIterator; @@ -41,30 +63,31 @@ class RandomAccessIterator< ::Kokkos::View > { using pointer = typename view_type::pointer_type; using reference = typename view_type::reference_type; +// oneDPL needs this alias in order not to assume the data is on the host but on +// the device, see +// https://github.com/uxlfoundation/oneDPL/blob/a045eac689f9107f50ba7b42235e9e927118e483/include/oneapi/dpl/pstl/hetero/dpcpp/utils_ranges_sycl.h#L210-L214 +#ifdef KOKKOS_ENABLE_ONEDPL + using is_passed_directly = std::true_type; +#endif + static_assert(view_type::rank == 1 && - (std::is_same_v || - std::is_same_v || - std::is_same_v), - "RandomAccessIterator only supports 1D Views with LayoutLeft, " - "LayoutRight, LayoutStride."); + is_always_strided<::Kokkos::View>::value); KOKKOS_DEFAULTED_FUNCTION RandomAccessIterator() = default; explicit KOKKOS_FUNCTION RandomAccessIterator(const view_type view) - : m_view(view) {} + : m_data(view.data()), m_stride(view.stride_0()) {} explicit KOKKOS_FUNCTION RandomAccessIterator(const view_type view, ptrdiff_t current_index) - : m_view(view), m_current_index(current_index) {} + : m_data(view.data() + current_index * view.stride_0()), + m_stride(view.stride_0()) {} #ifndef KOKKOS_ENABLE_CXX17 // C++20 and beyond template requires(std::is_constructible_v) KOKKOS_FUNCTION explicit(!std::is_convertible_v) RandomAccessIterator(const RandomAccessIterator& other) - : m_view(other.m_view), m_current_index(other.m_current_index) {} + : m_data(other.m_data), m_stride(other.m_stride) {} #else template < class OtherViewType, @@ -73,19 +96,22 @@ class RandomAccessIterator< ::Kokkos::View > { int> = 0> KOKKOS_FUNCTION explicit RandomAccessIterator( const RandomAccessIterator& other) - : m_view(other.m_view), m_current_index(other.m_current_index) {} + : m_data(other.m_data), m_stride(other.m_stride) {} template , int> = 0> KOKKOS_FUNCTION RandomAccessIterator( const RandomAccessIterator& other) - : m_view(other.m_view), m_current_index(other.m_current_index) {} + : m_data(other.m_data), m_stride(other.m_stride) {} #endif KOKKOS_FUNCTION iterator_type& operator++() { - ++m_current_index; + if constexpr (is_always_contiguous) + m_data++; + else + m_data += m_stride; return *this; } @@ -98,7 +124,10 @@ class RandomAccessIterator< ::Kokkos::View > { KOKKOS_FUNCTION iterator_type& operator--() { - --m_current_index; + if constexpr (is_always_contiguous) + m_data--; + else + m_data -= m_stride; return *this; } @@ -111,77 +140,95 @@ class RandomAccessIterator< ::Kokkos::View > { KOKKOS_FUNCTION reference operator[](difference_type n) const { - return m_view(m_current_index + n); + if constexpr (is_always_contiguous) + return *(m_data + n); + else + return *(m_data + n * m_stride); } KOKKOS_FUNCTION iterator_type& operator+=(difference_type n) { - m_current_index += n; + if constexpr (is_always_contiguous) + m_data += n; + else + m_data += n * m_stride; return *this; } KOKKOS_FUNCTION iterator_type& operator-=(difference_type n) { - m_current_index -= n; + if constexpr (is_always_contiguous) + m_data -= n; + else + m_data -= n * m_stride; return *this; } KOKKOS_FUNCTION iterator_type operator+(difference_type n) const { - return iterator_type(m_view, m_current_index + n); + auto it = *this; + it += n; + return it; + } + + friend iterator_type operator+(difference_type n, iterator_type other) { + return other + n; } KOKKOS_FUNCTION iterator_type operator-(difference_type n) const { - return iterator_type(m_view, m_current_index - n); + auto it = *this; + it -= n; + return it; } KOKKOS_FUNCTION difference_type operator-(iterator_type it) const { - return m_current_index - it.m_current_index; + if constexpr (is_always_contiguous) + return m_data - it.m_data; + else + return (m_data - it.m_data) / m_stride; } KOKKOS_FUNCTION bool operator==(iterator_type other) const { - return m_current_index == other.m_current_index && - m_view.data() == other.m_view.data(); + return m_data == other.m_data && m_stride == other.m_stride; } KOKKOS_FUNCTION bool operator!=(iterator_type other) const { - return m_current_index != other.m_current_index || - m_view.data() != other.m_view.data(); + return m_data != other.m_data || m_stride != other.m_stride; } KOKKOS_FUNCTION - bool operator<(iterator_type other) const { - return m_current_index < other.m_current_index; - } + bool operator<(iterator_type other) const { return m_data < other.m_data; } KOKKOS_FUNCTION - bool operator<=(iterator_type other) const { - return m_current_index <= other.m_current_index; - } + bool operator<=(iterator_type other) const { return m_data <= other.m_data; } KOKKOS_FUNCTION - bool operator>(iterator_type other) const { - return m_current_index > other.m_current_index; - } + bool operator>(iterator_type other) const { return m_data > other.m_data; } KOKKOS_FUNCTION - bool operator>=(iterator_type other) const { - return m_current_index >= other.m_current_index; - } + bool operator>=(iterator_type other) const { return m_data >= other.m_data; } KOKKOS_FUNCTION - reference operator*() const { return m_view(m_current_index); } + reference operator*() const { return *m_data; } KOKKOS_FUNCTION - view_type view() const { return m_view; } + pointer data() const { return m_data; } + + KOKKOS_FUNCTION + int stride() const { return m_stride; } private: - view_type m_view; - ptrdiff_t m_current_index = 0; + pointer m_data; + int m_stride; + static constexpr bool is_always_contiguous = + (std::is_same_v || + std::is_same_v); // Needed for the converting constructor accepting another iterator template @@ -192,4 +239,10 @@ class RandomAccessIterator< ::Kokkos::View > { } // namespace Experimental } // namespace Kokkos +#ifdef KOKKOS_ENABLE_SYCL +template +struct sycl::is_device_copyable< + Kokkos::Experimental::Impl::RandomAccessIterator> : std::true_type {}; +#endif + #endif diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Unique.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Unique.hpp index 28635824585..75f33154731 100644 --- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Unique.hpp +++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_Unique.hpp @@ -52,13 +52,10 @@ struct StdUniqueFunctor { auto& val_i = m_first_from[i]; const auto& val_ip1 = m_first_from[i + 1]; - if (final_pass) { - if (!m_pred(val_i, val_ip1)) { + if (!m_pred(val_i, val_ip1)) { + if (final_pass) { m_first_dest[update] = std::move(val_i); } - } - - if (!m_pred(val_i, val_ip1)) { update += 1; } } @@ -188,6 +185,7 @@ KOKKOS_FUNCTION IteratorType unique_team_impl(const TeamHandleType& teamHandle, IteratorType result = first; IteratorType lfirst = first; while (++lfirst != last) { + // NOLINTNEXTLINE(bugprone-inc-dec-in-conditions) if (!pred(*result, *lfirst) && ++result != lfirst) { *result = std::move(*lfirst); } diff --git a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_UniqueCopy.hpp b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_UniqueCopy.hpp index 710d04805d8..226fd49d169 100644 --- a/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_UniqueCopy.hpp +++ b/lib/kokkos/algorithms/src/std_algorithms/impl/Kokkos_UniqueCopy.hpp @@ -175,9 +175,8 @@ KOKKOS_FUNCTION OutputIterator unique_copy_team_impl( d_first + count); } -#if defined KOKKOS_COMPILER_INTEL || \ - (defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ - !defined(KOKKOS_COMPILER_MSVC)) +#if defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ + !defined(KOKKOS_COMPILER_MSVC) __builtin_unreachable(); #endif } diff --git a/lib/kokkos/algorithms/unit_tests/Makefile b/lib/kokkos/algorithms/unit_tests/Makefile index d3946c149ba..eaf616c5d62 100644 --- a/lib/kokkos/algorithms/unit_tests/Makefile +++ b/lib/kokkos/algorithms/unit_tests/Makefile @@ -18,6 +18,8 @@ LINK ?= $(CXX) LDFLAGS ?= override LDFLAGS += -lpthread +KOKKOS_USE_DEPRECATED_MAKEFILES=1 + include $(KOKKOS_PATH)/Makefile.kokkos KOKKOS_CXXFLAGS += -I$(GTEST_PATH) -I${KOKKOS_PATH}/algorithms/unit_tests -I${KOKKOS_PATH}/core/unit_test/category_files diff --git a/lib/kokkos/algorithms/unit_tests/TestRandom.hpp b/lib/kokkos/algorithms/unit_tests/TestRandom.hpp index 6960b912d0e..ed9c2610b64 100644 --- a/lib/kokkos/algorithms/unit_tests/TestRandom.hpp +++ b/lib/kokkos/algorithms/unit_tests/TestRandom.hpp @@ -281,7 +281,7 @@ struct test_random_scalar { double covariance_eps = result.covariance / num_draws / 2 / variance_expect; #if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT - if (!std::is_same::value) { + if (!std::is_same_v) { #endif EXPECT_LT(std::abs(mean_eps), tolerance); EXPECT_LT(std::abs(variance_eps), 1.5 * tolerance); @@ -312,7 +312,7 @@ struct test_random_scalar { (result.covariance / HIST_DIM1D - covariance_expect) / mean_expect; #if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT - if (std::is_same::value) { + if (std::is_same_v) { mean_eps_expect = 0.0003; variance_eps_expect = 1.0; covariance_eps_expect = 5.0e4; @@ -320,7 +320,7 @@ struct test_random_scalar { #endif #if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT - if (!std::is_same::value) { + if (!std::is_same_v) { #endif EXPECT_LT(std::abs(mean_eps), mean_eps_expect); EXPECT_LT(std::abs(variance_eps), variance_eps_expect); @@ -358,13 +358,13 @@ struct test_random_scalar { (result.covariance / HIST_DIM1D - covariance_expect) / mean_expect; #if defined(KOKKOS_HALF_T_IS_FLOAT) && !KOKKOS_HALF_T_IS_FLOAT - if (std::is_same::value) { + if (std::is_same_v) { variance_factor = 7; } #endif #if defined(KOKKOS_BHALF_T_IS_FLOAT) && !KOKKOS_BHALF_T_IS_FLOAT - if (!std::is_same::value) { + if (!std::is_same_v) { #endif EXPECT_LT(std::abs(mean_eps), tolerance); EXPECT_LT(std::abs(variance_eps), variance_factor); diff --git a/lib/kokkos/algorithms/unit_tests/TestRandomAccessIterator.cpp b/lib/kokkos/algorithms/unit_tests/TestRandomAccessIterator.cpp index 5ab348cb193..65e45ebb960 100644 --- a/lib/kokkos/algorithms/unit_tests/TestRandomAccessIterator.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestRandomAccessIterator.cpp @@ -37,12 +37,18 @@ struct random_access_iterator_test : std_algorithms_test { TEST_F(random_access_iterator_test, constructor) { // just tests that constructor works - auto it1 = KE::Impl::RandomAccessIterator(m_static_view); - auto it2 = KE::Impl::RandomAccessIterator(m_dynamic_view); - auto it3 = KE::Impl::RandomAccessIterator(m_strided_view); - auto it4 = KE::Impl::RandomAccessIterator(m_static_view, 3); - auto it5 = KE::Impl::RandomAccessIterator(m_dynamic_view, 3); - auto it6 = KE::Impl::RandomAccessIterator(m_strided_view, 3); + [[maybe_unused]] auto it1 = + KE::Impl::RandomAccessIterator(m_static_view); + [[maybe_unused]] auto it2 = + KE::Impl::RandomAccessIterator(m_dynamic_view); + [[maybe_unused]] auto it3 = + KE::Impl::RandomAccessIterator(m_strided_view); + [[maybe_unused]] auto it4 = + KE::Impl::RandomAccessIterator(m_static_view, 3); + [[maybe_unused]] auto it5 = + KE::Impl::RandomAccessIterator(m_dynamic_view, 3); + [[maybe_unused]] auto it6 = + KE::Impl::RandomAccessIterator(m_strided_view, 3); EXPECT_TRUE(true); } diff --git a/lib/kokkos/algorithms/unit_tests/TestSort.hpp b/lib/kokkos/algorithms/unit_tests/TestSort.hpp index 5ea88ae5d62..562ff97e429 100644 --- a/lib/kokkos/algorithms/unit_tests/TestSort.hpp +++ b/lib/kokkos/algorithms/unit_tests/TestSort.hpp @@ -99,6 +99,7 @@ void test_dynamic_view_sort_impl(unsigned int n) { Kokkos::Experimental::DynamicView; using KeyViewType = Kokkos::View; + // NOLINTNEXTLINE(bugprone-implicit-widening-of-multiplication-result) const size_t upper_bound = 2 * n; const size_t min_chunk_size = 1024; diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsCommon.hpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsCommon.hpp index dadce2d4748..d8a68f768a2 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsCommon.hpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsCommon.hpp @@ -198,9 +198,8 @@ auto create_deep_copyable_compatible_view_with_same_extent(ViewType view) { // this is needed for intel to avoid // error #1011: missing return statement at end of non-void function -#if defined KOKKOS_COMPILER_INTEL || \ - (defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ - !defined(KOKKOS_COMPILER_MSVC)) +#if defined(KOKKOS_COMPILER_NVCC) && KOKKOS_COMPILER_NVCC >= 1130 && \ + !defined(KOKKOS_COMPILER_MSVC) __builtin_unreachable(); #endif } diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsCompileOnly.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsCompileOnly.cpp index 9324db12f28..ddb7dc2a68b 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsCompileOnly.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsCompileOnly.cpp @@ -507,6 +507,20 @@ struct TestStruct { } }; +#ifndef KOKKOS_ENABLE_CXX17 +template +constexpr bool +test_kokkos_iterator_satify_std_random_access_iterator_concept() { + return std::random_access_iterator< + Kokkos::Experimental::Impl::RandomAccessIterator>; +} + +static_assert(test_kokkos_iterator_satify_std_random_access_iterator_concept< + Kokkos::View>()); +static_assert(test_kokkos_iterator_satify_std_random_access_iterator_concept< + Kokkos::View>()); +#endif + } // namespace compileonly } // namespace stdalgos } // namespace Test diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsConstraints.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsConstraints.cpp index 923ea970f91..67d21dd740c 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsConstraints.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsConstraints.cpp @@ -173,6 +173,7 @@ TEST(std_algorithms_DeathTest, expect_no_overlap) { KE::Impl::expect_no_overlap(sub_first_d0, sub_last_d0, sub_first_d1); + // NOLINTNEXTLINE(bugprone-implicit-widening-of-multiplication-result) Kokkos::LayoutStride layout2d{2, 3, extent0, 2 * 3}; Kokkos::View strided_view_2d{ "std-algo-test-2d-contiguous-view-strided", layout2d}; diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsExclusiveScan.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsExclusiveScan.cpp index a85e63fe345..1a81991c35d 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsExclusiveScan.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsExclusiveScan.cpp @@ -171,7 +171,7 @@ struct VerifyData { create_mirror_view_and_copy(Kokkos::HostSpace(), test_view_dc); if (test_view_h.extent(0) > 0) { for (std::size_t i = 0; i < test_view_h.extent(0); ++i) { - if (std::is_same::value) { + if (std::is_same_v) { ASSERT_EQ(gold_h(i), test_view_h(i)); } else { const auto error = diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsInclusiveScan.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsInclusiveScan.cpp index b4f40b4651d..c8ecc137e2a 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsInclusiveScan.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsInclusiveScan.cpp @@ -184,7 +184,7 @@ struct VerifyData { const auto ext = test_view_h.extent(0); if (ext > 0) { for (std::size_t i = 0; i < ext; ++i) { - if (std::is_same::value) { + if (std::is_same_v) { ASSERT_EQ(gold_h(i), test_view_h(i)); } else { const auto error = diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsIsSortedUntil.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsIsSortedUntil.cpp index 8327bfe13c0..9e30630f079 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsIsSortedUntil.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsIsSortedUntil.cpp @@ -153,12 +153,13 @@ void run_single_scenario(const InfoType& scenario_info) { #if !defined KOKKOS_ENABLE_OPENMPTARGET CustomLessThanComparator comp; - auto r5 = + [[maybe_unused]] auto r5 = KE::is_sorted_until(exespace(), KE::cbegin(view), KE::cend(view), comp); - auto r6 = KE::is_sorted_until("label", exespace(), KE::cbegin(view), - KE::cend(view), comp); - auto r7 = KE::is_sorted_until(exespace(), view, comp); - auto r8 = KE::is_sorted_until("label", exespace(), view, comp); + [[maybe_unused]] auto r6 = KE::is_sorted_until( + "label", exespace(), KE::cbegin(view), KE::cend(view), comp); + [[maybe_unused]] auto r7 = KE::is_sorted_until(exespace(), view, comp); + [[maybe_unused]] auto r8 = + KE::is_sorted_until("label", exespace(), view, comp); #endif ASSERT_EQ(r1, gold) << name << ", " << view_tag_to_string(Tag{}); diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsModOps.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsModOps.cpp index 6918185bc08..1fbeab3d9d7 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsModOps.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsModOps.cpp @@ -53,13 +53,13 @@ TEST(std_algorithms_mod_ops_test, move) { // move constr MyMovableType b(std::move(a)); ASSERT_EQ(b.m_value, 11); - ASSERT_EQ(a.m_value, -2); + ASSERT_EQ(a.m_value, -2); // NOLINT(bugprone-use-after-move) // move assign MyMovableType c; c = std::move(b); ASSERT_EQ(c.m_value, 11); - ASSERT_EQ(b.m_value, -4); + ASSERT_EQ(b.m_value, -4); // NOLINT(bugprone-use-after-move) } template @@ -70,7 +70,7 @@ struct StdAlgoModSeqOpsTestMove { void operator()(const int index) const { typename ViewType::value_type a{11}; using move_t = decltype(std::move(a)); - static_assert(std::is_rvalue_reference::value); + static_assert(std::is_rvalue_reference_v); m_view(index) = std::move(a); } diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsNumerics.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsNumerics.cpp index 0933c4e135f..a3d7df533b4 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsNumerics.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsNumerics.cpp @@ -243,16 +243,15 @@ void run_and_check_transform_reduce_overloadA(ViewType1 first_view, ViewType2 second_view, ValueType init_value, ValueType result_value, - Args&&... args) { + Args const&... args) { // trivial cases const auto r1 = KE::transform_reduce( ExecutionSpace(), KE::cbegin(first_view), KE::cbegin(first_view), - KE::cbegin(second_view), init_value, std::forward(args)...); + KE::cbegin(second_view), init_value, args...); - const auto r2 = - KE::transform_reduce("MYLABEL", ExecutionSpace(), KE::cbegin(first_view), - KE::cbegin(first_view), KE::cbegin(second_view), - init_value, std::forward(args)...); + const auto r2 = KE::transform_reduce( + "MYLABEL", ExecutionSpace(), KE::cbegin(first_view), + KE::cbegin(first_view), KE::cbegin(second_view), init_value, args...); ASSERT_EQ(r1, init_value); ASSERT_EQ(r2, init_value); @@ -260,18 +259,16 @@ void run_and_check_transform_reduce_overloadA(ViewType1 first_view, // non trivial cases const auto r3 = KE::transform_reduce( ExecutionSpace(), KE::cbegin(first_view), KE::cend(first_view), - KE::cbegin(second_view), init_value, std::forward(args)...); + KE::cbegin(second_view), init_value, args...); const auto r4 = KE::transform_reduce( "MYLABEL", ExecutionSpace(), KE::cbegin(first_view), KE::cend(first_view), - KE::cbegin(second_view), init_value, std::forward(args)...); + KE::cbegin(second_view), init_value, args...); - const auto r5 = - KE::transform_reduce(ExecutionSpace(), first_view, second_view, - init_value, std::forward(args)...); - const auto r6 = - KE::transform_reduce("MYLABEL", ExecutionSpace(), first_view, second_view, - init_value, std::forward(args)...); + const auto r5 = KE::transform_reduce(ExecutionSpace(), first_view, + second_view, init_value, args...); + const auto r6 = KE::transform_reduce("MYLABEL", ExecutionSpace(), first_view, + second_view, init_value, args...); ASSERT_EQ(r3, result_value); ASSERT_EQ(r4, result_value); @@ -363,32 +360,30 @@ template void run_and_check_transform_reduce_overloadB(ViewType view, ValueType init_value, ValueType result_value, - Args&&... args) { + Args const&... args) { // trivial - const auto r1 = - KE::transform_reduce(ExecutionSpace(), KE::cbegin(view), KE::cbegin(view), - init_value, std::forward(args)...); + const auto r1 = KE::transform_reduce(ExecutionSpace(), KE::cbegin(view), + KE::cbegin(view), init_value, args...); - const auto r2 = KE::transform_reduce("MYLABEL", ExecutionSpace(), - KE::cbegin(view), KE::cbegin(view), - init_value, std::forward(args)...); + const auto r2 = + KE::transform_reduce("MYLABEL", ExecutionSpace(), KE::cbegin(view), + KE::cbegin(view), init_value, args...); ASSERT_EQ(r1, init_value); ASSERT_EQ(r2, init_value); // non trivial - const auto r3 = - KE::transform_reduce(ExecutionSpace(), KE::cbegin(view), KE::cend(view), - init_value, std::forward(args)...); + const auto r3 = KE::transform_reduce(ExecutionSpace(), KE::cbegin(view), + KE::cend(view), init_value, args...); - const auto r4 = KE::transform_reduce("MYLABEL", ExecutionSpace(), - KE::cbegin(view), KE::cend(view), - init_value, std::forward(args)...); - const auto r5 = KE::transform_reduce(ExecutionSpace(), view, init_value, - std::forward(args)...); + const auto r4 = + KE::transform_reduce("MYLABEL", ExecutionSpace(), KE::cbegin(view), + KE::cend(view), init_value, args...); + const auto r5 = + KE::transform_reduce(ExecutionSpace(), view, init_value, args...); const auto r6 = KE::transform_reduce("MYLABEL", ExecutionSpace(), view, - init_value, std::forward(args)...); + init_value, args...); ASSERT_EQ(r3, result_value); ASSERT_EQ(r4, result_value); diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsRotate.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsRotate.cpp index bf5c2ee7828..b9545e8b2e1 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsRotate.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsRotate.cpp @@ -196,7 +196,7 @@ void run_single_scenario(const InfoType& scenario_info, // create host copy BEFORE rotate or view will be modified auto view_h = create_host_space_copy(view); auto rit = KE::rotate(exespace(), view, rotation_point); - // verify_data(rit, view, view_h, rotation_point); + verify_data(rit, view, view_h, rotation_point); } { diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamAdjacentDifference.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamAdjacentDifference.cpp index 5a2c0469394..1dfdcfd5687 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamAdjacentDifference.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamAdjacentDifference.cpp @@ -191,6 +191,7 @@ void test_A(std::size_t numTeams, std::size_t numCols, int apiId) { ASSERT_EQ(stdDistance, distancesView_h(i)); break; } + default: Kokkos::abort("unreachable"); } } diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamAdjacentFind.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamAdjacentFind.cpp index 95f2934e01b..88fc649a9b4 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamAdjacentFind.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamAdjacentFind.cpp @@ -217,6 +217,7 @@ void test_A(const bool ensureAdjacentFindCanFind, std::size_t numTeams, break; } + default: Kokkos::abort("unreachable"); } } } diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamEqual.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamEqual.cpp index 82cce0b384e..592bb4c864d 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamEqual.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamEqual.cpp @@ -244,6 +244,7 @@ void test_A(const bool viewsAreEqual, std::size_t numTeams, std::size_t numCols, break; } + default: Kokkos::abort("unreachable"); } } } diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamExclusiveScan.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamExclusiveScan.cpp index 0c35c5e5993..0c9f1e1bd28 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamExclusiveScan.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamExclusiveScan.cpp @@ -224,6 +224,7 @@ void test_A(std::size_t numTeams, std::size_t numCols, int apiId) { break; } #endif + default: Kokkos::abort("unreachable"); } #undef exclusive_scan diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamFindEnd.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamFindEnd.cpp index d350bc62cdb..21a905be56c 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamFindEnd.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamFindEnd.cpp @@ -227,6 +227,7 @@ void test_A(const bool sequencesExist, std::size_t numTeams, break; } + default: Kokkos::abort("unreachable"); } if (sequencesExist) { diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamFindFirstOf.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamFindFirstOf.cpp index e992882e91d..ad1043362e4 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamFindFirstOf.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamFindFirstOf.cpp @@ -244,6 +244,7 @@ void test_A(const bool sequencesExist, std::size_t numTeams, break; } + default: Kokkos::abort("unreachable"); } } } diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamFindIf.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamFindIf.cpp index 70f2be77f63..f21f947e977 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamFindIf.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamFindIf.cpp @@ -57,14 +57,7 @@ struct TestFunctorA { const auto myRowIndex = member.league_rank(); auto myRowViewFrom = Kokkos::subview(m_dataView, myRowIndex, Kokkos::ALL()); const auto val = m_greaterThanValuesView(myRowIndex); - // FIXME_INTEL -#if defined(KOKKOS_COMPILER_INTEL) && (1900 == KOKKOS_COMPILER_INTEL) - GreaterEqualFunctor< - typename GreaterThanValuesViewType::non_const_value_type> - unaryPred{val}; -#else GreaterEqualFunctor unaryPred{val}; -#endif ptrdiff_t resultDist = 0; switch (m_apiPick) { @@ -185,12 +178,7 @@ void test_A(const bool predicatesReturnTrue, std::size_t numTeams, const auto rowFromBegin = KE::cbegin(rowFrom); const auto rowFromEnd = KE::cend(rowFrom); const auto val = greaterEqualValuesView_h(i); - // FIXME_INTEL -#if defined(KOKKOS_COMPILER_INTEL) && (1900 == KOKKOS_COMPILER_INTEL) - const GreaterEqualFunctor unaryPred{val}; -#else const GreaterEqualFunctor unaryPred{val}; -#endif auto it = std::find_if(rowFromBegin, rowFromEnd, unaryPred); diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamFindIfNot.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamFindIfNot.cpp index 873e8faf4ca..0794dc0a790 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamFindIfNot.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamFindIfNot.cpp @@ -57,14 +57,7 @@ struct TestFunctorA { const auto myRowIndex = member.league_rank(); auto myRowViewFrom = Kokkos::subview(m_dataView, myRowIndex, Kokkos::ALL()); const auto val = m_greaterThanValuesView(myRowIndex); - // FIXME_INTEL -#if defined(KOKKOS_COMPILER_INTEL) && (1900 == KOKKOS_COMPILER_INTEL) - GreaterEqualFunctor< - typename GreaterThanValuesViewType::non_const_value_type> - unaryPred{val}; -#else GreaterEqualFunctor unaryPred{val}; -#endif ptrdiff_t resultDist = 0; switch (m_apiPick) { @@ -180,12 +173,7 @@ void test_A(const bool predicatesReturnTrue, std::size_t numTeams, const auto rowFromBegin = KE::cbegin(rowFrom); const auto rowFromEnd = KE::cend(rowFrom); const auto val = greaterEqualValuesView_h(i); - // FIXME_INTEL -#if defined(KOKKOS_COMPILER_INTEL) && (1900 == KOKKOS_COMPILER_INTEL) - const GreaterEqualFunctor unaryPred{val}; -#else const GreaterEqualFunctor unaryPred{val}; -#endif auto it = std::find_if_not(rowFromBegin, rowFromEnd, unaryPred); diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamInclusiveScan.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamInclusiveScan.cpp index b5f4cdd6123..4c77eff9c4f 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamInclusiveScan.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamInclusiveScan.cpp @@ -253,6 +253,7 @@ void test_A(std::size_t numTeams, std::size_t numCols, int apiId) { break; } + default: Kokkos::abort("unreachable"); } #undef inclusive_scan diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamLexicographicalCompare.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamLexicographicalCompare.cpp index c377b9fec89..9d2d2721c64 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamLexicographicalCompare.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamLexicographicalCompare.cpp @@ -245,6 +245,7 @@ void test_A(const TestCaseType testCase, std::size_t numTeams, break; } + default: Kokkos::abort("unreachable"); } } } diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamMismatch.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamMismatch.cpp index 84269511d83..9b245508e38 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamMismatch.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamMismatch.cpp @@ -249,6 +249,7 @@ void test_A(const bool viewsAreEqual, std::size_t numTeams, std::size_t numCols, break; } + default: Kokkos::abort("unreachable"); } } } diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamReduce.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamReduce.cpp index eb00d9e083a..88264b45c05 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamReduce.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamReduce.cpp @@ -242,6 +242,7 @@ void test_A(std::size_t numTeams, std::size_t numCols, int apiId) { break; } + default: Kokkos::abort("unreachable"); } #undef reduce diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamSearch.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamSearch.cpp index 039db4095df..1f0f4b6c1b9 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamSearch.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamSearch.cpp @@ -243,6 +243,7 @@ void test_A(const bool sequencesExist, std::size_t numTeams, break; } + default: Kokkos::abort("unreachable"); } } } diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamSearchN.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamSearchN.cpp index 25cd1471e02..6d8a34e842d 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamSearchN.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamSearchN.cpp @@ -258,6 +258,7 @@ void test_A(const bool sequencesExist, std::size_t numTeams, break; } + default: Kokkos::abort("unreachable"); } } } diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformExclusiveScan.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformExclusiveScan.cpp index 1c438543819..60e199a350e 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformExclusiveScan.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformExclusiveScan.cpp @@ -203,6 +203,7 @@ void test_A(std::size_t numTeams, std::size_t numCols, int apiId) { ASSERT_EQ(stdDistance, distancesView_h(i)); break; } + default: Kokkos::abort("unreachable"); } #undef transform_exclusive_scan diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformInclusiveScan.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformInclusiveScan.cpp index 78a21c44305..0dc3e68b1d6 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformInclusiveScan.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformInclusiveScan.cpp @@ -240,6 +240,7 @@ void test_A(std::size_t numTeams, std::size_t numCols, int apiId) { break; } + default: Kokkos::abort("unreachable"); } } #undef transform_inclusive_scan diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformReduce.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformReduce.cpp index 17ded226aae..3ad0b5b3541 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformReduce.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTeamTransformReduce.cpp @@ -293,6 +293,7 @@ void test_A(std::size_t numTeams, std::size_t numCols, int apiId) { break; } + default: Kokkos::abort("unreachable"); } #undef transform_reduce diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTransformExclusiveScan.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTransformExclusiveScan.cpp index 365ca21688b..e3114daeae2 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTransformExclusiveScan.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTransformExclusiveScan.cpp @@ -344,8 +344,7 @@ TEST(std_algorithms_numeric_ops_test, transform_exclusive_scan_functor) { using view_type = Kokkos::View; view_type dummy_view("dummy_view", 0); using unary_op_type = - Kokkos::Experimental::Impl::StdNumericScanIdentityReferenceUnaryFunctor< - int>; + Kokkos::Experimental::Impl::StdNumericScanIdentityReferenceUnaryFunctor; using functor_type = Kokkos::Experimental::Impl::TransformExclusiveScanFunctorWithValueWrapper< exespace, int, int, view_type, view_type, MultiplyFunctor, diff --git a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTransformInclusiveScan.cpp b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTransformInclusiveScan.cpp index cc872621478..2dda12e22d3 100644 --- a/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTransformInclusiveScan.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestStdAlgorithmsTransformInclusiveScan.cpp @@ -390,8 +390,7 @@ TEST(std_algorithms_numeric_ops_test, transform_inclusive_scan_functor) { int dummy = 0; using view_type = Kokkos::View; view_type dummy_view("dummy_view", 0); - using unary_op_type = - KE::Impl::StdNumericScanIdentityReferenceUnaryFunctor; + using unary_op_type = KE::Impl::StdNumericScanIdentityReferenceUnaryFunctor; { using functor_type = KE::Impl::ExeSpaceTransformInclusiveScanNoInitValueFunctor< diff --git a/lib/kokkos/benchmarks/atomic/Makefile b/lib/kokkos/benchmarks/atomic/Makefile index 636c0ad4ab4..c59de75ce8e 100644 --- a/lib/kokkos/benchmarks/atomic/Makefile +++ b/lib/kokkos/benchmarks/atomic/Makefile @@ -2,6 +2,7 @@ KOKKOS_DEVICES=Cuda KOKKOS_CUDA_OPTIONS=enable_lambda KOKKOS_ARCH = "SNB,Volta70" +KOKKOS_USE_DEPRECATED_MAKEFILES=1 MAKEFILE_PATH := $(subst Makefile,,$(abspath $(lastword $(MAKEFILE_LIST)))) diff --git a/lib/kokkos/benchmarks/bytes_and_flops/Makefile b/lib/kokkos/benchmarks/bytes_and_flops/Makefile index 1aa4edddcdb..4b6f084d20e 100644 --- a/lib/kokkos/benchmarks/bytes_and_flops/Makefile +++ b/lib/kokkos/benchmarks/bytes_and_flops/Makefile @@ -2,6 +2,7 @@ KOKKOS_DEVICES=Cuda KOKKOS_CUDA_OPTIONS=enable_lambda KOKKOS_ARCH = "SNB,Volta70" +KOKKOS_USE_DEPRECATED_MAKEFILES=1 MAKEFILE_PATH := $(subst Makefile,,$(abspath $(lastword $(MAKEFILE_LIST)))) diff --git a/lib/kokkos/benchmarks/gather/Makefile b/lib/kokkos/benchmarks/gather/Makefile index 6827995bed5..e1bfce21a62 100644 --- a/lib/kokkos/benchmarks/gather/Makefile +++ b/lib/kokkos/benchmarks/gather/Makefile @@ -2,6 +2,7 @@ KOKKOS_DEVICES=Cuda KOKKOS_CUDA_OPTIONS=enable_lambda KOKKOS_ARCH = "SNB,Volta70" +KOKKOS_USE_DEPRECATED_MAKEFILES=1 MAKEFILE_PATH := $(subst Makefile,,$(abspath $(lastword $(MAKEFILE_LIST)))) diff --git a/lib/kokkos/benchmarks/launch_latency/launch_latency.cpp b/lib/kokkos/benchmarks/launch_latency/launch_latency.cpp index 156c29af09e..0935706ee87 100644 --- a/lib/kokkos/benchmarks/launch_latency/launch_latency.cpp +++ b/lib/kokkos/benchmarks/launch_latency/launch_latency.cpp @@ -37,7 +37,7 @@ template struct TestFunctor { - double values[V]; + double values[V] = {}; Kokkos::View a; int K; TestFunctor(Kokkos::View a_, int K_) : a(a_), K(K_) {} @@ -50,7 +50,7 @@ struct TestFunctor { template struct TestRFunctor { - double values[V]; + double values[V] = {}; Kokkos::View a; int K; TestRFunctor(Kokkos::View a_, int K_) : a(a_), K(K_) {} @@ -247,12 +247,15 @@ int main(int argc, char* argv[]) { // anything that doesn't start with -- if (arg.size() < 2 || (arg.size() >= 2 && arg[0] != '-' && arg[1] != '-')) { + // signing off that arg.data() is null terminated + // NOLINTBEGIN(bugprone-suspicious-stringview-data-usage) if (i == 1) N = atoi(arg.data()); else if (i == 2) M = atoi(arg.data()); else if (i == 3) K = atoi(arg.data()); + // NOLINTEND(bugprone-suspicious-stringview-data-usage) else { Kokkos::abort("unexpected argument!"); } diff --git a/lib/kokkos/benchmarks/policy_performance/Makefile b/lib/kokkos/benchmarks/policy_performance/Makefile index f50aea720ef..21365f36c6a 100644 --- a/lib/kokkos/benchmarks/policy_performance/Makefile +++ b/lib/kokkos/benchmarks/policy_performance/Makefile @@ -2,6 +2,7 @@ KOKKOS_DEVICES=Cuda KOKKOS_CUDA_OPTIONS=enable_lambda KOKKOS_ARCH = "SNB,Volta70" +KOKKOS_USE_DEPRECATED_MAKEFILES=1 MAKEFILE_PATH := $(subst Makefile,,$(abspath $(lastword $(MAKEFILE_LIST)))) diff --git a/lib/kokkos/benchmarks/policy_performance/main.cpp b/lib/kokkos/benchmarks/policy_performance/main.cpp index 0983a3d535c..dd61ba65020 100644 --- a/lib/kokkos/benchmarks/policy_performance/main.cpp +++ b/lib/kokkos/benchmarks/policy_performance/main.cpp @@ -120,11 +120,12 @@ int main(int argc, char* argv[]) { // view appropriately for test and should obey first-touch etc Second call to // test is the one we actually care about and time view_type_1d v_1(Kokkos::view_alloc(Kokkos::WithoutInitializing, "v_1"), - team_range * team_size); + static_cast(team_range) * team_size); view_type_2d v_2(Kokkos::view_alloc(Kokkos::WithoutInitializing, "v_2"), - team_range * team_size, thread_range); + static_cast(team_range) * team_size, thread_range); view_type_3d v_3(Kokkos::view_alloc(Kokkos::WithoutInitializing, "v_3"), - team_range * team_size, thread_range, vector_range); + static_cast(team_range) * team_size, thread_range, + vector_range); double result_computed = 0.0; double result_expect = 0.0; diff --git a/lib/kokkos/benchmarks/policy_performance/policy_perf_test.hpp b/lib/kokkos/benchmarks/policy_performance/policy_perf_test.hpp index 0e23d221f67..8a874e0139a 100644 --- a/lib/kokkos/benchmarks/policy_performance/policy_perf_test.hpp +++ b/lib/kokkos/benchmarks/policy_performance/policy_perf_test.hpp @@ -367,7 +367,7 @@ void test_policy(int team_range, int thread_range, int vector_range, // parallel_for RangePolicy: range = team_size*team_range if (test_type == 300) { Kokkos::parallel_for( - "300 outer for", team_size * team_range, + "300 outer for", static_cast(team_size) * team_range, KOKKOS_LAMBDA(const int idx) { v1(idx) = idx; // prevent compiler from optimizing away the loop @@ -376,14 +376,15 @@ void test_policy(int team_range, int thread_range, int vector_range, // parallel_reduce RangePolicy: range = team_size*team_range if (test_type == 400) { Kokkos::parallel_reduce( - "400 outer reduce", team_size * team_range, + "400 outer reduce", static_cast(team_size) * team_range, KOKKOS_LAMBDA(const int idx, double& val) { val += idx; }, result); result_expect = 0.5 * (team_size * team_range) * (team_size * team_range - 1); } // parallel_scan RangePolicy: range = team_size*team_range if (test_type == 500) { - Kokkos::parallel_scan("500 outer scan", team_size * team_range, + Kokkos::parallel_scan("500 outer scan", + static_cast(team_size) * team_range, ParallelScanFunctor(v1) #if 0 // This does not compile with pre Cuda 8.0 - see Github Issue #913 for explanation diff --git a/lib/kokkos/benchmarks/stream/Makefile b/lib/kokkos/benchmarks/stream/Makefile index 47a13838a47..529e7892475 100644 --- a/lib/kokkos/benchmarks/stream/Makefile +++ b/lib/kokkos/benchmarks/stream/Makefile @@ -2,6 +2,7 @@ KOKKOS_DEVICES=Cuda KOKKOS_CUDA_OPTIONS=enable_lambda KOKKOS_ARCH = "SNB,Volta70" +KOKKOS_USE_DEPRECATED_MAKEFILES=1 MAKEFILE_PATH := $(subst Makefile,,$(abspath $(lastword $(MAKEFILE_LIST)))) diff --git a/lib/kokkos/benchmarks/view_copy_constructor/Makefile b/lib/kokkos/benchmarks/view_copy_constructor/Makefile index 70c6d517e0d..77845a22b1e 100644 --- a/lib/kokkos/benchmarks/view_copy_constructor/Makefile +++ b/lib/kokkos/benchmarks/view_copy_constructor/Makefile @@ -1,6 +1,7 @@ KOKKOS_DEVICES=Serial KOKKOS_ARCH = "" +KOKKOS_USE_DEPRECATED_MAKEFILES=1 MAKEFILE_PATH := $(subst Makefile,,$(abspath $(lastword $(MAKEFILE_LIST)))) diff --git a/lib/kokkos/bin/nvcc_wrapper b/lib/kokkos/bin/nvcc_wrapper index d58645f98ad..8d3dbf1c750 100755 --- a/lib/kokkos/bin/nvcc_wrapper +++ b/lib/kokkos/bin/nvcc_wrapper @@ -317,7 +317,7 @@ do # End of Werror handling #Handle unsupported standard flags --std=c++1y|-std=c++1y|--std=gnu++1y|-std=gnu++1y|--std=c++1z|-std=c++1z|--std=gnu++1z|-std=gnu++1z|--std=c++2a|-std=c++2a) - fallback_std_flag="-std=c++14" + fallback_std_flag="-std=c++17" # this is hopefully just occurring in a downstream project during CMake feature tests # we really have no choice here but to accept the flag and change to an accepted C++ standard echo "nvcc_wrapper does not accept standard flags $1 since partial standard flags and standards after C++17 are not supported. nvcc_wrapper will use $fallback_std_flag instead. It is undefined behavior to use this flag. This should only be occurring during CMake configuration." @@ -346,35 +346,17 @@ do # NVCC only has C++20 from version 12 on cuda_main_version=$([[ $(${nvcc_compiler} --version) =~ V([0-9]+) ]] && echo ${BASH_REMATCH[1]}) if [ ${cuda_main_version} -lt 12 ]; then - fallback_std_flag="-std=c++14" + fallback_std_flag="-std=c++17" # this is hopefully just occurring in a downstream project during CMake feature tests # we really have no choice here but to accept the flag and change to an accepted C++ standard - echo "nvcc_wrapper does not accept standard flags $1 since partial standard flags and standards after C++14 are not supported. nvcc_wrapper will use $fallback_std_flag instead. It is undefined behavior to use this flag. This should only be occurring during CMake configuration." + echo "nvcc_wrapper does not accept standard flags $1 since partial standard flags and standards after C++17 are not supported. nvcc_wrapper will use $fallback_std_flag instead. It is undefined behavior to use this flag. This should only be occurring during CMake configuration." std_flag=$fallback_std_flag else std_flag=$1 fi shared_args="$shared_args $std_flag" ;; - --std=c++17|-std=c++17) - if [ -n "$std_flag" ]; then - warn_std_flag - shared_args=${shared_args/ $std_flag/} - fi - # NVCC only has C++17 from version 11 on - cuda_main_version=$([[ $(${nvcc_compiler} --version) =~ V([0-9]+) ]] && echo ${BASH_REMATCH[1]}) - if [ ${cuda_main_version} -lt 11 ]; then - fallback_std_flag="-std=c++14" - # this is hopefully just occurring in a downstream project during CMake feature tests - # we really have no choice here but to accept the flag and change to an accepted C++ standard - echo "nvcc_wrapper does not accept standard flags $1 since partial standard flags and standards after C++14 are not supported. nvcc_wrapper will use $fallback_std_flag instead. It is undefined behavior to use this flag. This should only be occurring during CMake configuration." - std_flag=$fallback_std_flag - else - std_flag=$1 - fi - shared_args="$shared_args $std_flag" - ;; - --std=c++11|-std=c++11|--std=c++14|-std=c++14) + --std=c++11|-std=c++11|--std=c++14|-std=c++14|--std=c++17|-std=c++17) if [ -n "$std_flag" ]; then warn_std_flag shared_args=${shared_args/ $std_flag/} @@ -500,6 +482,20 @@ do xlinker_args="$xlinker_args -Xlinker ${1:4:${#1}}" host_linker_args="$host_linker_args ${1:4:${#1}}" ;; + #Handle host assembler options + -Wa,*) + #To pass the -Wa options to the host compiler via -Xcompiler it is necessary + #to use '\\,' for each comma in the options. As users might already add escapes + #to the comma by themselves, the escapes are first removed and then only the + #required number of \ are added back. + xcompiler_args_wa=$(echo -e "$1" | sed -E 's/\\\+,/,/g' | sed -E 's/,/\\\\\\\,/g') + if [ $first_xcompiler_arg -eq 1 ]; then + xcompiler_args="$xcompiler_args_wa" + first_xcompiler_arg=0 + else + xcompiler_args="$xcompiler_args,$xcompiler_args_wa" + fi + ;; #Handle object files: -x cu applies to all input files, so give them to linker, except if only linking *.a|*.so|*.o|*.obj) object_files="$object_files $1" diff --git a/lib/kokkos/cmake/KokkosConfig.cmake.in b/lib/kokkos/cmake/KokkosConfig.cmake.in index 1b6d1b66ff5..aed9f1060ca 100644 --- a/lib/kokkos/cmake/KokkosConfig.cmake.in +++ b/lib/kokkos/cmake/KokkosConfig.cmake.in @@ -2,65 +2,71 @@ # loaded by include() and find_package() commands except when invoked with # the NO_POLICY_SCOPE option # CMP0057 + NEW -> IN_LIST operator in IF(...) -CMAKE_POLICY(SET CMP0057 NEW) +cmake_policy(SET CMP0057 NEW) # Compute paths @PACKAGE_INIT@ #Find dependencies -INCLUDE(CMakeFindDependencyMacro) +include(CMakeFindDependencyMacro) #This needs to go above the KokkosTargets in case #the Kokkos targets depend in some way on the TPL imports @KOKKOS_TPL_EXPORTS@ -GET_FILENAME_COMPONENT(Kokkos_CMAKE_DIR "${CMAKE_CURRENT_LIST_FILE}" PATH) -INCLUDE("${Kokkos_CMAKE_DIR}/KokkosTargets.cmake") -INCLUDE("${Kokkos_CMAKE_DIR}/KokkosConfigCommon.cmake") -UNSET(Kokkos_CMAKE_DIR) +get_filename_component(Kokkos_CMAKE_DIR "${CMAKE_CURRENT_LIST_FILE}" PATH) +include("${Kokkos_CMAKE_DIR}/KokkosTargets.cmake") +include("${Kokkos_CMAKE_DIR}/KokkosConfigCommon.cmake") +unset(Kokkos_CMAKE_DIR) # check for conflicts -IF("launch_compiler" IN_LIST Kokkos_FIND_COMPONENTS AND - "separable_compilation" IN_LIST Kokkos_FIND_COMPONENTS) - MESSAGE(STATUS "'launch_compiler' implies global redirection of targets depending on Kokkos to appropriate compiler.") - MESSAGE(STATUS "'separable_compilation' implies explicitly defining where redirection occurs via 'kokkos_compilation(PROJECT|TARGET|SOURCE|DIRECTORY ...)'") - MESSAGE(FATAL_ERROR "Conflicting COMPONENTS: 'launch_compiler' and 'separable_compilation'") -ENDIF() +if("launch_compiler" IN_LIST Kokkos_FIND_COMPONENTS AND "separable_compilation" IN_LIST Kokkos_FIND_COMPONENTS) + message(STATUS "'launch_compiler' implies global redirection of targets depending on Kokkos to appropriate compiler.") + message( + STATUS + "'separable_compilation' implies explicitly defining where redirection occurs via 'kokkos_compilation(PROJECT|TARGET|SOURCE|DIRECTORY ...)'" + ) + message(FATAL_ERROR "Conflicting COMPONENTS: 'launch_compiler' and 'separable_compilation'") +endif() -IF("launch_compiler" IN_LIST Kokkos_FIND_COMPONENTS) - # - # if find_package(Kokkos COMPONENTS launch_compiler) then rely on the - # RULE_LAUNCH_COMPILE and RULE_LAUNCH_LINK to always redirect to the - # appropriate compiler for Kokkos - # +if("launch_compiler" IN_LIST Kokkos_FIND_COMPONENTS) + # + # if find_package(Kokkos COMPONENTS launch_compiler) then rely on the + # RULE_LAUNCH_COMPILE and RULE_LAUNCH_LINK to always redirect to the + # appropriate compiler for Kokkos + # - MESSAGE(STATUS "kokkos_launch_compiler is enabled globally. C++ compiler commands with -DKOKKOS_DEPENDENCE will be redirected to the appropriate compiler for Kokkos") - kokkos_compilation( - GLOBAL - CHECK_CUDA_COMPILES) + message( + STATUS + "kokkos_launch_compiler is enabled globally. C++ compiler commands with -DKOKKOS_DEPENDENCE will be redirected to the appropriate compiler for Kokkos" + ) + kokkos_compilation(GLOBAL CHECK_CUDA_COMPILES) -ELSEIF(@Kokkos_ENABLE_CUDA@ - AND NOT @KOKKOS_COMPILE_LANGUAGE@ STREQUAL CUDA - AND NOT "separable_compilation" IN_LIST Kokkos_FIND_COMPONENTS) - # - # if CUDA was enabled, the compilation language was not set to CUDA, and separable compilation was not - # specified, then set the RULE_LAUNCH_COMPILE and RULE_LAUNCH_LINK globally and - # kokkos_launch_compiler will re-direct to the compiler used to compile CUDA code during installation. - # kokkos_launch_compiler will re-direct if ${CMAKE_CXX_COMPILER} and -DKOKKOS_DEPENDENCE is present, - # otherwise, the original command will be executed - # +elseif(@Kokkos_ENABLE_CUDA@ AND NOT @KOKKOS_COMPILE_LANGUAGE@ STREQUAL CUDA AND NOT "separable_compilation" IN_LIST + Kokkos_FIND_COMPONENTS +) + # + # if CUDA was enabled, the compilation language was not set to CUDA, and separable compilation was not + # specified, then set the RULE_LAUNCH_COMPILE and RULE_LAUNCH_LINK globally and + # kokkos_launch_compiler will re-direct to the compiler used to compile CUDA code during installation. + # kokkos_launch_compiler will re-direct if ${CMAKE_CXX_COMPILER} and -DKOKKOS_DEPENDENCE is present, + # otherwise, the original command will be executed + # - # run test to see if CMAKE_CXX_COMPILER=nvcc_wrapper - kokkos_compiler_is_nvcc(IS_NVCC ${CMAKE_CXX_COMPILER}) + # run test to see if CMAKE_CXX_COMPILER=nvcc_wrapper + kokkos_compiler_is_nvcc(IS_NVCC ${CMAKE_CXX_COMPILER}) - # if not nvcc_wrapper and Kokkos_LAUNCH_COMPILER was not set to OFF - IF(NOT IS_NVCC AND (NOT DEFINED Kokkos_LAUNCH_COMPILER OR Kokkos_LAUNCH_COMPILER)) - MESSAGE(STATUS "kokkos_launch_compiler is enabled globally. C++ compiler commands with -DKOKKOS_DEPENDENCE will be redirected to the appropriate compiler for Kokkos") - kokkos_compilation(GLOBAL) - ENDIF() + # if not nvcc_wrapper and Kokkos_LAUNCH_COMPILER was not set to OFF + if(NOT IS_NVCC AND (NOT DEFINED Kokkos_LAUNCH_COMPILER OR Kokkos_LAUNCH_COMPILER)) + message( + STATUS + "kokkos_launch_compiler is enabled globally. C++ compiler commands with -DKOKKOS_DEPENDENCE will be redirected to the appropriate compiler for Kokkos" + ) + kokkos_compilation(GLOBAL) + endif() - # be mindful of the environment, pollution is bad - UNSET(IS_NVCC) -ENDIF() + # be mindful of the environment, pollution is bad + unset(IS_NVCC) +endif() set(Kokkos_COMPILE_LANGUAGE @KOKKOS_COMPILE_LANGUAGE@) diff --git a/lib/kokkos/cmake/KokkosConfigCommon.cmake.in b/lib/kokkos/cmake/KokkosConfigCommon.cmake.in index d3ac39ffa31..769dff6b109 100644 --- a/lib/kokkos/cmake/KokkosConfigCommon.cmake.in +++ b/lib/kokkos/cmake/KokkosConfigCommon.cmake.in @@ -1,67 +1,67 @@ -SET(Kokkos_DEVICES @KOKKOS_ENABLED_DEVICES@) -SET(Kokkos_OPTIONS @KOKKOS_ENABLED_OPTIONS@) -SET(Kokkos_TPLS @KOKKOS_ENABLED_TPLS@) -SET(Kokkos_ARCH @KOKKOS_ENABLED_ARCH_LIST@) -SET(Kokkos_CXX_COMPILER "@CMAKE_CXX_COMPILER@") -SET(Kokkos_CXX_COMPILER_ID "@KOKKOS_CXX_COMPILER_ID@") -SET(Kokkos_CXX_COMPILER_VERSION "@KOKKOS_CXX_COMPILER_VERSION@") -SET(Kokkos_CXX_STANDARD @KOKKOS_CXX_STANDARD@) +set(Kokkos_DEVICES @KOKKOS_ENABLED_DEVICES@) +set(Kokkos_OPTIONS @KOKKOS_ENABLED_OPTIONS@) +set(Kokkos_TPLS @KOKKOS_ENABLED_TPLS@) +set(Kokkos_ARCH @KOKKOS_ENABLED_ARCH_LIST@) +set(Kokkos_CXX_COMPILER "@CMAKE_CXX_COMPILER@") +set(Kokkos_CXX_COMPILER_ID "@KOKKOS_CXX_COMPILER_ID@") +set(Kokkos_CXX_COMPILER_VERSION "@KOKKOS_CXX_COMPILER_VERSION@") +set(Kokkos_CXX_STANDARD @KOKKOS_CXX_STANDARD@) # Required to be a TriBITS-compliant external package -IF(NOT TARGET Kokkos::all_libs) +if(NOT TARGET Kokkos::all_libs) # CMake Error at /lib/cmake/Kokkos/KokkosConfigCommon.cmake:10 (ADD_LIBRARY): # ADD_LIBRARY cannot create ALIAS target "Kokkos::all_libs" because target # "Kokkos::kokkos" is imported but not globally visible. - IF(CMAKE_VERSION VERSION_LESS "3.18") - SET_TARGET_PROPERTIES(Kokkos::kokkos PROPERTIES IMPORTED_GLOBAL ON) - ENDIF() - ADD_LIBRARY(Kokkos::all_libs ALIAS Kokkos::kokkos) -ENDIF() + if(CMAKE_VERSION VERSION_LESS "3.18") + set_target_properties(Kokkos::kokkos PROPERTIES IMPORTED_GLOBAL ON) + endif() + add_library(Kokkos::all_libs ALIAS Kokkos::kokkos) +endif() # Export Kokkos_ENABLE_ for each backend that was enabled. # NOTE: "Devices" is a little bit of a misnomer here. These are really # backends, e.g. Kokkos_ENABLE_OPENMP, Kokkos_ENABLE_CUDA, Kokkos_ENABLE_HIP, # or Kokkos_ENABLE_SYCL. -FOREACH(DEV ${Kokkos_DEVICES}) - SET(Kokkos_ENABLE_${DEV} ON) -ENDFOREACH() +foreach(DEV ${Kokkos_DEVICES}) + set(Kokkos_ENABLE_${DEV} ON) +endforeach() # Export relevant Kokkos_ENABLE