ORCA

Submission script

submission_script
#!/bin/bash
#$ -S /bin/bash
#$ -N Orca
#$ -cwd
#$ -V
#$ -q  E5-2667v4deb256A,E5-2697Av4deb256,M6*,E5-2670deb256*
#$ -pe mpi32_debian 32
 
module use /home/tjiang/modules/lmod
module load orca/4_0_1_2_linux_x86-64_openmpi202
 
input="RuExtrap.inp"
output=$(basename "${input}" .inp).out
 
if [[ -d "/scratch/Chimie" ]]
then
    SCRATCHDIR="/scratch/Chimie/${USER}/${JOB_ID}/"
elif [[ -d "/scratch/Lake" ]]
then
    SCRATCHDIR="/scratch/Lake/${USER}/${JOB_ID}/"
elif [[ -d "/scratch/E5N" ]]
then
    SCRATCHDIR="/scratch/E5N/${USER}/${JOB_ID}/"
 
else
    echo "/scratch not found, cannot create ${SCRATCHDIR}"
    exit 1
fi
#rm -rf "${SCRATCHDIR}"
mkdir -p "${SCRATCHDIR}"
 
cd "${SGE_O_WORKDIR}" || { echo "cannot cd to ${SGE_O_WORKDIR}"; exit 1; }
cp "${input}"  "${SCRATCHDIR}"
cd  "${SCRATCHDIR}" || { echo "cannot cd to ${SCRATCHDIR}"; exit 1; }
/home/tjiang/softs/orca/4_0_1_2_linux_x86-64_openmpi202/orca "${input}" > "${SGE_O_WORKDIR}/${output}"
cp -- * "${SGE_O_WORKDIR}"
cd "${SGE_O_WORKDIR}" || { echo "cannot cd to ${SGE_O_WORKDIR}"; exit 1; }
rm -rf "${SCRATCHDIR}"
faq/chimie/orca.txt · Dernière modification: 2021/10/08 15:51 par tjiang