Seitenhistorie

#!/bin/bash
#PBS -S /bin/bash
#PBS -A "YOURPROJECT"
#PBS -l select=1:ncpus=4:mem=12500mb:arch=skylake
#PBS -l walltime=10:00:00

cd $PBS_O_WORKDIR

module load openmolcas/22.6

#Adapat to your needs
export MOLCAS_NPROCS=4
export INPUT=your_input_file
export MOLCAS_MEM=2000

#Molcas internal variables (leave unchanged)
export PROG=pymolcas
export Project=$INPUT
export WORKDIR=/gpfs/scratch/$USER/$PBS_JOBID
export WorkDir=$WORKDIR
export MOLCAS_OUTPUT=$WORKDIR
export INPUTDIR=$PBS_O_WORKDIR

export OUTPUT=$INPUT.out
mkdir -p $WORKDIR
cp -r $INPUTDIR/* $WORKDIR
cd $WORKDIR

ln -s $MOLCAS/pymolcas pymolcas

# execute openmolcas
python3 $PROG -np $MOLCAS_NPROCS $WORKDIR/$INPUT 1> $WORKDIR/$OUTPUT 2>$WORKDIR/$INPUT.err

# copy back and clean up

cp -r $WORKDIR/* $INPUTDIR
rm -r $WORKDIR