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

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#!/bin/sh
#PBS -l walltime=300:00:00
#PBS -lselect=1:ncpus=16:mem=64000mb
#PBS -j oe
#PBS -q pqph

module load dl_poly/2.19
module load mpi
module load intel-suite/2013
module load intel-suite/2012
module load gaussian/g09
module load chemshell/3.5.0

cp $PBS_O_WORKDIR/opt.chm $TMPDIR/.
cp $PBS_O_WORKDIR/ff.dat $TMPDIR/.
cp $PBS_O_WORKDIR/cluster.pun $TMPDIR/.
cp $PBS_O_WORKDIR/*.chk $TMPDIR/.
cp $PBS_O_WORKDIR/path* $TMPDIR/.
#cd $TMPDIR
#chemsh.x opt.chm > opt.out
chemsh.x $TMPDIR/opt.chm > $PBS_O_WORKDIR/opt.out

cp $TMPDIR/cluster* /$PBS_O_WORKDIR/
cp $TMPDIR/dlf_* /$PBS_O_WORKDIR/
cp $TMPDIR/gaussian.* /$PBS_O_WORKDIR/
cp $TMPDIR/opt.out /$PBS_O_WORKDIR/
cp $TMPDIR/path* /$PBS_O_WORKDIR/
cp $TMPDIR/param.defs /$PBS_O_WORKDIR/
cp $TMPDIR/hybrid* /$PBS_O_WORKDIR/

~

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