#WRITE SLURM SUBMISSION SCRIPT

echo "#!/bin/bash
#SBATCH --job-name=HCN_PES2D
#SBATCH --output=HCN_PES2D.out
#SBATCH -e HCN_PES2D.err
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=4
#SBATCH --ntasks-per-node=1
#SBATCH --nodes=1
#SBATCH --mem-per-cpu=4000
#SBATCH --time=0-12:00:00

mkdir -p ${LOCALSCRATCH}/svdwild/${filename}_tmp/
mv ${filename} ${LOCALSCRATCH}/svdwild/${filename}_tmp/.
cd ${LOCALSCRATCH}/svdwild/${filename}_tmp

module load intel/2016a

srun /home/ulg/cpt/bmignole/Molpro/bin/molpro -n4 -m500M -s $filename


mv  * /home/ulg/cpt/svdwild/HCN_PES_diss/
cd ../
rm -r ${filename}_tmp

">${scriptname}

#SUBMIT SCRIPT

sbatch ${scriptname}