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#!/bin/bash
#PBS -S /bin/bash
#PBS -j oe
#PBS -l nodes=1:ppn=4
#PBS -l walltime=2400:00:00
#PBS -V

cat "$PBS_NODEFILE"

#############################################################################
#  -S: shell the job will run under
#  -o: name of the queue error filename
#  -j: merges stdout and stderr to the same file
#  -l: resources required by the job: number of nodes and processors per node
#  -l: resources required by the job: maximun job time length
#############################################################################

# go to work dir
cd $PBS_O_WORKDIR

export orcapath=/share/apps/orca2.8

tdir=/state/partition1/$PBS_O_LOGNAME/$PBS_JOBID

mkdir -p $tdir

cp ${PBS_O_WORKDIR}/test.inp $tdir

cd $tdir

echo "ORCA job start at" `date`

time $orcapath/orca test.inp > ${PBS_O_WORKDIR}/test.log

rm ${tdir}/test.inp
mv ${tdir}/test.* $PBS_O_WORKDIR

echo "ORCA job finished at" `date`

echo "Work Dir is : $PBS_O_WORKDIR"

rm -rf $tdir
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Originally posted by abdoman at 2011-07-20 16:54:00:
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abdoman

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Originally posted by wuy069 at 2011-07-20 19:40:28:
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Originally posted by abdoman at 2011-07-20 16:54:00:
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Originally posted by wuy069 at 2011-07-20 15:55:05:
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wuy069

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Originally posted by boylc789 at 2011-07-21 10:47:54:
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