Pittsburgh Supercomputing Center 

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

#PBS -l ncpus=16
#PBS -l walltime=10:00
#PBS -o packing.out
#PBS -j oe
#PBS -q debug

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

set echo

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

# move to $SCRATCH to run the job

# run two smaller jobs
dplace -c 0 molpro -n 8 -d $SCRATCH_RAMDISK fci.inp -o out1 &
dplace -c 8 molpro -n 8 -d $SCRATCH_RAMDISK fci.inp -o out2 &

# copy output files back to home directory tree
cp out1 ~/molpro
cp out2 ~/molpro
cp test.log ~/molpro

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