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The version installed on hilbert can be run in parallel mode. While this works efficient for SCF and RASSCF routines, RASPT2 is not heavily parallelized, so do not expect too much gain in performance here. Optimized versions are provided for arch=ivybridge and arch=skylake/icelake/zen2. The module is invoked with:
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#!/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 $PBS_O_WORKDIR module load openmolcas/22.6 #Adapat to your needs export MOLCAS_NPROCS=4 export INPUT=your_input_file export MOLCAS_MEM=2000 #Molcas internal variables (leave unchanged) export MOLCAS_NPROCS=$NCPUS 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 |
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