edoapra/nwchem-681.dftquick.nersc.centos7_mpipr repository overview

Dockerfile at https://github.com/edoapra/docker-file/tree/master/nwchem-681.dftquick.nersc.centos7_mpipr⁠ Uses ARMCI_NETWORK=MPI-PR and contains only the DFT LCAO modules

⁠Instructions

On NERSC's Edison, first fetch image at NERSC with the command

shifterimg -v pull docker:edoapra/nwchem-681.dftquick.nersc.centos7_mpipr

Get slurm session

salloc -N 2 -t 0:25:00 -p debug --image=docker:edoapra/nwchem-681.dftquick.nersc.centos7_mpipr --volume=/global/homes/a/$USER:/data

Run from salloc shell

srun -v -N 2 -n 24 shifter /usr/local/src/nwchem-6.8.1/bin/LINUX64/nwchem "input file (under /global/homes/a/$USER)"