GPAW_1node.pbs

#!/bin/sh -ux 

#PBS -N Disconvergent 
#PBS -l walltime=71:58:00
#PBS -l select=1:ncpus=32:mem=64GB

# GPAW is installed locally under Conda, also locally installed
. ~/conda_init.sh
conda activate gpaw

##directly work from work
cd "${PBS_O_WORKDIR}"

mpiexec -n 32 gpaw python gpaw.py

echo "For us, there is only the trying. The rest is not our business. ~T.S.Eliot"