#!/bin/bash
#SBATCH -t _TIMELIMIT_:00:00
#SBATCH -J _JOBNAME_
#SBATCH -n _NCORES_
#SBATCH --tasks-per-node=_NCORES_
#SBATCH -e Job.err

module load fortran
module load mkl
module load mpi/impi
module load python/2.7.9

ulimit -s unlimited

# workdirectory
WORKDIR=` pwd `

#vasp exe
VASP="/home/gerritsn/VASP-5.3.5/vasp.5.3.5/vasp-SRP032"

# scratch directory
SCRATCH=${TMPDIR}

# copy files from one to other
scp -r ${WORKDIR}/* ${SCRATCH}/.
cd ${SCRATCH}

# prepare inputs

### Initial
cp POSCAR_initial POSCAR

# execute vasp
srun ${VASP} >> vasp.out

# get time
grep Elapsed OUTCAR >> time.dat

# update imporant outputs
mv OSZICAR OSZICAR_initial

grep -A 7 "TOTAL-FORCE" OUTCAR > Forces_initial.dat

rm CHG* DO* E* IB* PC* W* vasprun* OUTCAR POSCAR XDATCAR CONTCAR

### Final
cp POSCAR_final POSCAR

# execute vasp
srun ${VASP} >> vasp.out

# get time
grep Elapsed OUTCAR >> time.dat

# update imporant outputs
mv OSZICAR OSZICAR_final

grep -A 7 "TOTAL-FORCE" OUTCAR > Forces_final.dat

rm CHG* DO* E* IB* PC* W* vasprun* OUTCAR vdw* POSCAR XDATCAR CONTCAR POTCAR

#Copy files back
scp -r  ${SCRATCH}/* ${WORKDIR}/.
# clean up
rm -r ${SCRATCH}/*