Talk:Mod:Hunt Research Group/submit opt embedded.sh

#!/bin/sh
#PBS -l walltime=300:00:00
#PBS -lselect=1:ncpus=1:mem=32000mb
#PBS -j oe
#PBS -q pqph

module load mpi
module load intel-suite/2013
module load intel-suite/2012
module load chemshell/3.5.0

cp $PBS_O_WORKDIR/gen_embedded_cluster.chm $TMPDIR/.
cp $PBS_O_WORKDIR/bulk.pun $TMPDIR/.
cd $TMPDIR
chemsh.x gen_embedded_cluster.chm > gen_embedded_cluster.out

cp $TMPDIR/*.pun /$PBS_O_WORKDIR/
cp $TMPDIR/*.out /$PBS_O_WORKDIR/