ORCA

#!/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/$JOB_ID/
elif [[ -d "/scratch/E5" ]]
then
    SCRATCHDIR=/scratch/E5/$USER/$JOB_ID/
else
    echo "/scratch not found, cannot create ${SCRATCHDIR}, fall back to current directory"
    SCRATCHDIR=${SGE_O_WORKDIR}
fi
#rm -rf $SCRATCHDIR
mkdir -p $SCRATCHDIR
 
cd $SGE_O_WORKDIR
cp $input  $SCRATCHDIR
cd  $SCRATCHDIR
orca $input > $SGE_O_WORKDIR/$output
cp * $SGE_O_WORKDIR
cd $SGE_O_WORKDIR
rm -rf $SCRATCHDIR/