CRYSTAL

#!/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