#!/bin/bash
#PBS -lwalltime=200:00:00
#PBS -S /bin/bash
#PBS -lvmem=20gb
#PBS -lnodes=1:ppn=16

ulimit -s unlimited

# workdirectory
WORKDIR=$PBS_O_WORKDIR

# scratch directory
SCRATCH=/scratch/${USER}/${PBS_JOBID}

#VASP version
#VASP=/home/elham/VASP/vasp.5.2/vasp

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

# run vasp 
#mpirun  ${VASP}
time ./skript

rm WAVECAR CHG* E* D* IB* PC* XD* REP* vas*  

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

# ready