chimie4psmn / submit / crystal / sub_prop14.csh
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#!/bin/tcsh |
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#$ -S /bin/tcsh |
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#$ -N LTaBND11 |
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#$ -pe openmp12 12 |
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#$ -q x5650lin24ibA,x5650lin24ibB,x5650lin24ibC |
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# version: $Id: sub_prop14.csh 6 2016-04-20 08:39:36Z ltaulell $ |
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source /usr/share/modules/init/tcsh |
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module use /applis/PSMN/Modules |
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module load Base/psmn |
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module load openmpi/1.6.4-intel-14.0.1 |
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setenv HOMEDIR $SGE_O_WORKDIR |
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cd $HOMEDIR |
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set INPUT=MgO.d12 |
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setenv CRY14_SCRDIR `echo $HOMEDIR | awk -F "/" '{$2="scratch"; for(j=2;j<=NF;j++) {printf("/%s",$j);} print ""} ' `/`basename $INPUT .d12`
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/bin/mkdir -p $CRY14_SCRDIR |
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setenv PREFIX /softs/openmpi-1.6.4-intel-14.0.1-debian7 |
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setenv MPIRUN mpirun |
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setenv HOSTFILE $TMPDIR/machines |
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/bin/cat $TMPDIR/machines > $HOMEDIR/tmp |
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#setenv OMP_NUM_THREADS 1 |
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#setenv MKL_NUM_THREADS 1 |
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/home/ssteinma/softs/crystal14/bin/runmpi14 $NSLOTS $INPUT |
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/home/ssteinma/softs/crystal14/bin/runprop14 MgO MgO |
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rm -fr $CRY14_SCRDIR |