Pittsburgh Supercomputing Center 

Advancing the state-of-the-art in high-performance computing,
communications and data analytics.

#!/bin/csh
#PBS -l ncpus=16
#PBS -l walltime=10:00
#PBS -o molpro.out
#PBS -j oe
#PBS -q debug

set echo

# copy the input file to $SCRATCH
cp ~/molpro/fci.inp $SCRATCH

# move to $SCRATCH to run the job
cd $SCRATCH

# make the module command available, and load the molpro module
source /usr/share/modules/init/csh
module load molpro

# run the job
molpro -n $PBS_NCPUS  fci.inp

# copy output files back to home directory tree
cp fci.out ~/molpro
cp fci.xml ~/molpro
cp test.log ~/molpro

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