DCA_ER

Implementation of DCA using Expectation of ER

#----- Run Jupyter notebook throught Singularity ------#

start intervative session with sufficient mem/cpu and tunneling from compute node to biowulf login

sinteractive --mem=50g --cpus-per-task=32 --tunnel

create tunnel from biowulf login to local computer

ex: ssh -L 41119:localhost:41119 cresswellclayec@biowulf.nih.gov

# where 41119 is the port given when requesting the ssh tunner (--tunnel options)

run singularity shell with anaconda envionrment

singularity shell --bind /data/cresswellclayec/DCA_ER /path/to/.simg

activate anaconda in singularity shell

source /opt/conda/etc/profile.d/conda.sh

activate enviornment

conda activate dca_er

or whatever the enviornment in .simg with the required modules is called

run notebook

jupyter notebook --ip localhost --port $PORT1 --no-browser

Rock and Roll..

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