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faq:chimie:crystal [2020/04/10 08:22] – [Submission script for crystal 17] tjiang | faq:chimie:crystal [2021/10/08 13:49] – [Submission script for crystal 17] tjiang | ||
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Ligne 13: | Ligne 13: | ||
module load crystal/17 | module load crystal/17 | ||
- | export HOMEDIR=$SGE_O_WORKDIR | + | export HOMEDIR="${SGE_O_WORKDIR}" |
- | cd $HOMEDIR | + | cd "${HOMEDIR}" || { echo " |
- | INPUT=LaTaS6 | + | INPUT="LaTaS6" |
if [[ -d "/ | if [[ -d "/ | ||
then | then | ||
- | export CRY17_SCRDIR=/ | + | export CRY17_SCRDIR="/ |
elif [[ -d "/ | elif [[ -d "/ | ||
then | then | ||
- | export CRY17_SCRDIR=/ | + | export CRY17_SCRDIR="/ |
elif [[ -d "/ | elif [[ -d "/ | ||
then | then | ||
- | export CRY17_SCRDIR=/ | + | export CRY17_SCRDIR="/ |
- | elif [[ -d "/ | + | |
- | then | + | |
- | export CRY17_SCRDIR=/ | + | |
else | else | ||
- | echo "/ | + | echo "/ |
+ | exit 1 | ||
fi | fi | ||
#Use /tmp as scratch | #Use /tmp as scratch | ||
- | #export CRY17_SCRDIR=/ | + | #export CRY17_SCRDIR="/ |
- | /bin/mkdir -p $CRY17_SCRDIR | + | /bin/mkdir -p "${CRY17_SCRDIR}" |
- | export CRY17P_MACH=$HOMEDIR | + | export CRY17P_MACH="${HOMEDIR}" |
- | export MPIRUN=mpirun | + | export MPIRUN="mpirun" |
- | export HOSTFILE=$TMPDIR/ | + | export HOSTFILE="${TMPDIR}/machines" |
- | #export hosts=$HOMEDIR/ | + | #export hosts="${HOMEDIR}/hosts_$(basename ${INPUT} .d12)" |
- | cp $HOSTFILE $HOMEDIR/ | + | cp "${HOSTFILE}" "${HOMEDIR}/ |
- | cp $HOSTFILE $HOMEDIR/ | + | cp "${HOSTFILE}" "${HOMEDIR}/nodes.par" |
#Too lazy to do a test, but the file needs to be refreshed! | #Too lazy to do a test, but the file needs to be refreshed! | ||
#rm -f $hosts | #rm -f $hosts | ||
#/bin/cat $TMPDIR/ | #/bin/cat $TMPDIR/ | ||
- | export OMP_NUM_THREADS=1 | + | export OMP_NUM_THREADS="1" |
- | export MKL_NUM_THREADS=1 | + | export MKL_NUM_THREADS="1" |
- | $CRYSTALROOT/ | + | "${CRYSTALROOT}/ |
#use ramdisk as scratch, only works on one node | #use ramdisk as scratch, only works on one node | ||
- | # | + | #"${CRYSTALROOT}/ |
- | rm -fr $CRY17_SCRDIR | + | rm -fr "${CRY17_SCRDIR}" |
#rm $HOMEDIR/ | #rm $HOMEDIR/ | ||
+ | |||
</ | </ | ||
===== Submission script for Properties 17 ===== | ===== Submission script for Properties 17 ===== | ||
Ligne 70: | Ligne 69: | ||
module load crystal/17 | module load crystal/17 | ||
- | export HOMEDIR=$SGE_O_WORKDIR | + | export HOMEDIR="${SGE_O_WORKDIR}" |
- | cd $HOMEDIR | + | cd "${HOMEDIR}" || { echo " |
- | export CRY17_INP=$HOMEDIR | + | export CRY17_INP="${HOMEDIR}" |
- | export CRY17_SCRDIR=/ | + | |
- | /bin/mkdir -p $CRY17_SCRDIR | + | if [[ -d "/ |
- | export EXEC=$CRYSTALROOT/ | + | then |
+ | | ||
+ | elif [[ -d "/ | ||
+ | then | ||
+ | export CRY17_SCRDIR="/ | ||
+ | elif [[ -d "/ | ||
+ | then | ||
+ | export CRY17_SCRDIR="/ | ||
+ | else | ||
+ | echo "/ | ||
+ | exit 1 | ||
+ | fi | ||
+ | |||
+ | /bin/mkdir -p "${CRY17_SCRDIR}" | ||
+ | export EXEC="${CRYSTALROOT}/ | ||
# Running crystal properties | # Running crystal properties | ||
Ligne 85: | Ligne 98: | ||
# Cleaning up scratch directory | # Cleaning up scratch directory | ||
- | rm -fr $CRY17_SCRDIR | + | rm -fr "${CRY17_SCRDIR}" |
</ | </ |