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chimie4psmn / submit / crystal / sub_crystal17.sh @ 55

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#!/bin/bash
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#$ -S /bin/bash
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#$ -N sp-LaTaS6-HSE06
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#$ -q M6*,E5-2667*,E5-2670*
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#$ -pe mpi16_debian 16
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#$ -V
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#$ -cwd
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module use /home/tjiang/modules/lmod
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module load crystal/17
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export HOMEDIR=$SGE_O_WORKDIR
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cd $HOMEDIR
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INPUT=LaTaS6
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export CRY17_SCRDIR=/scratch/$USER/$JOB_ID
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/bin/mkdir -p $CRY17_SCRDIR
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export CRY17P_MACH=$HOMEDIR
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export MPIRUN=mpirun
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export HOSTFILE=$TMPDIR/machines
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#export hosts=$HOMEDIR/hosts_`basename $INPUT .d12`
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cp $HOSTFILE $HOMEDIR/machines.LINUX
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cp $HOSTFILE $HOMEDIR/nodes.par
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#Too lazy to do a test, but the file needs to be refreshed!
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#rm -f $hosts
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#/bin/cat $TMPDIR/machines > $hosts
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export OMP_NUM_THREADS=1
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export MKL_NUM_THREADS=1
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$CRYSTALROOT/utils/runmpi17 $NSLOTS $INPUT
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rm -fr $CRY17_SCRDIR
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#rm $HOMEDIR/hosts_`basename $INPUT .d12`