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#!/bin/bash #$ -S /bin/bash #$ -N sp-LaTaS6-HSE06 #$ -q M6*,E5-2667*,E5-2670* #$ -pe mpi16_debian 16 #$ -V #$ -cwd module use /home/tjiang/modules/lmod module load crystal/17 export HOMEDIR=$SGE_O_WORKDIR cd $HOMEDIR INPUT=LaTaS6 if [[ -d "/scratch/Chimie" ]] then export CRY17_SCRDIR=/scratch/Chimie/$USER/$JOB_ID elif [[ -d "/scratch/Lake" ]] then export CRY17_SCRDIR=/scratch/Lake/$USER/$JOB_ID/ elif [[ -d "/scratch/E5N" ]] then export CRY17_SCRDIR=/scratch/E5N/$USER/$JOB_ID/ elif [[ -d "/scratch/E5" ]] then export CRY17_SCRDIR=/scratch/E5/$USER/$JOB_ID/ else echo "/scratch not found, cannot create ${CRY17_SCRDIR}" fi #Use /tmp as scratch #export CRY17_SCRDIR=/tmp/$USER/$JOB_ID /bin/mkdir -p $CRY17_SCRDIR export CRY17P_MACH=$HOMEDIR export MPIRUN=mpirun export HOSTFILE=$TMPDIR/machines #export hosts=$HOMEDIR/hosts_`basename $INPUT .d12` cp $HOSTFILE $HOMEDIR/machines.LINUX cp $HOSTFILE $HOMEDIR/nodes.par #Too lazy to do a test, but the file needs to be refreshed! #rm -f $hosts #/bin/cat $TMPDIR/machines > $hosts export OMP_NUM_THREADS=1 export MKL_NUM_THREADS=1 $CRYSTALROOT/utils/runmpi17 $NSLOTS $INPUT #use ramdisk as scratch, only works on one node #$CRYSTALROOT/utils/runmpi17SN $NSLOTS $INPUT rm -fr $CRY17_SCRDIR #rm $HOMEDIR/hosts_`basename $INPUT .d12`
#!/bin/bash #$ -S /bin/bash #$ -N LTS6-eff-mass #$ -q monointeldeb48,monointeldeb128,r820deb768 #$ -V #$ -cwd module use /home/tjiang/modules/lmod module load crystal/17 export HOMEDIR=$SGE_O_WORKDIR cd $HOMEDIR export CRY17_INP=$HOMEDIR if [[ -d "/scratch/Chimie" ]] then export CRY17_SCRDIR=/scratch/Chimie/$USER/$JOB_ID elif [[ -d "/scratch/Lake" ]] then export CRY17_SCRDIR=/scratch/Lake/$USER/$JOB_ID/ elif [[ -d "/scratch/E5N" ]] then export CRY17_SCRDIR=/scratch/E5N/$USER/$JOB_ID/ elif [[ -d "/scratch/E5" ]] then export CRY17_SCRDIR=/scratch/E5/$USER/$JOB_ID/ else echo "/scratch not found, cannot create ${CRY17_SCRDIR}" fi /bin/mkdir -p $CRY17_SCRDIR export EXEC=$CRYSTALROOT/utils/runprop17 # Running crystal properties # You should provide the name of .d3 and .f9 files, excluding the extension # i.e., if there exist tmp1.d3 and tmp2.f9, then the command for running # crystal properties should look like # $EXEC tmp1 tmp2 $EXEC LaTaS6 LaTaS6 # Cleaning up scratch directory rm -fr $CRY17_SCRDIR