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chimie4psmn / submit / crystal / sub_properties17.sh @ 55

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#!/bin/bash
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#$ -S /bin/bash
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#$ -N  LTS6-eff-mass
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#$ -q  monointeldeb48,monointeldeb128,r820deb768
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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 $HOMEDIR
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export CRY17_INP=$HOMEDIR
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export CRY17_SCRDIR=/scratch/$USER/$JOB_ID
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/bin/mkdir -p $CRY17_SCRDIR
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export EXEC=$CRYSTALROOT/utils/runprop17
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# Running crystal properties
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# You should provide the name of .d3 and .f9 files, excluding the extension
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# i.e., if there exist tmp1.d3 and tmp2.f9, then the command for running
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# crystal properties should look like
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# $EXEC tmp1 tmp2
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$EXEC LaTaS6 LaTaS6
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# Cleaning up scratch directory
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rm -fr $CRY17_SCRDIR