#!/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

egrep -v '_nsw_' INCAR_		>  INCAR
echo "   NSW  = _SUBSTEPS_ "	>> INCAR

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

# run check.py one last time
./check-methanol.py

# check the number of runs

check=0
while [ -e "XDATCAR_${check}" ]
do 
	let check++
done

# get timing
grep Elapsed OUTCAR >> time.dat

# update imporant outputs
mv POSCAR POSCAR_${check}
mv OSZICAR OSZICAR_${check}
mv XDATCAR XDATCAR_${check}
mv CONTCAR CONTCAR_${check}

grep -A 55 "TOTAL-FORCE" OUTCAR > Forces_${check}.dat

rm CHG* DO* E* IB* PC* W* vasprun* OUTCAR vdw*

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