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#!/bin/bash

#PBS -q cpu
#PBS -l select=2:ncpus=2
#PBS -l place=pack

cd ${PBS_O_WORKDIR}

module load scientific/openmolcas/23.06-gnu+mkl

pymolcas --nprocs $(wc -l 0<${PBS_NODEFILE}) --nthreads ${OMP_NUM_THREADS} example.input

#!/bin/bash

#PBS -q cpu
#PBS -l select=4
#PBS -l place=pack

cd ${PBS_O_WORKDIR}

module load scientific/openmolcas/23.06-gnu+mkl

pymolcas --nprocs $(wc -l 0<${PBS_NODEFILE}) example.input

#!/bin/bash

#PBS -q cpu
#PBS -l ncpus=4

cd ${PBS_O_WORKDIR}

module load scientific/openmolcas/23.06-gnu+mkl

pymolcas --nthreads ${OMP_NUM_THREADS} example.input