#!/bin/bash
#SBATCH -J JobName
#SBATCH -t 120:00:00
#SBATCH -n 24 
#SBATCH --tasks-per-node=24
#SBATCH -e Job.err


module load fortran/intel
module load mkl
module load mpi/impi

ulimit -s unlimited

WorkDir=` pwd  `      # Submission Dir is the working dir
ScratchDir=${TMPDIR}  # Temporary dir is set (already with JobID) 
VASP="/home/gfuchsel/bin/VASPEF"

cd ${ScratchDir}
scp -r ${WorkDir}/* .

#egrep -v '(NSW|KPAR|NPAR)' INCAR_tmp > INCAR
##echo "   NSW = SubmissionSteps " >> INCAR
#echo "   KPAR = KPARValue "      >> INCAR
#echo "   NPAR = NPARValue "      >> INCAR

# run checker in background
#./checker >& /dev/null &
# determine pid of checker
#checkerpid=$!
# execute vasp

# run checker in background and determine its pid
./checker >& /dev/null &
checkerpid=$!


srun ${VASP} >> vasp.out
# kill checker 
#kill ${checkerpid}
#execute one more in order to see whether  a restart is needed
#./checkzr.x

kill ${checkerpid}

# get timing 
#tail OUTCAR >>  time.dat

#mv POSCAR  POSCAR_NumOfJobsPerformed
#mv XDATCAR XDATCAR_NumOfJobsPerformed
#mv OSZICAR OSZICAR_NumOfJobsPerformed
#grep -A 51 "TOTAL-FORCE" OUTCAR > Forces_NumOfJobsPerformed.dat
rm CHG* W* 
rm DOSCAR
rm EIGEN*
rm IBZKPT
rm PCDAT

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