#!/bin/bash
#PBS -l walltime=200:00:00
#PBS -S /bin/bash
#PBS -l nodes=1:ppn=16
#PBS -N _JOBNAME_
#PBS -e Job.err

# workdirectory
WORKDIR=$PBS_O_WORKDIR
# scratch directory
SCRATCH=/scratch/${USER}/$PBS_JOBID
# copy files from one to other
scp -r ${WORKDIR}/* ${SCRATCH}/.
cd ${SCRATCH}
# vasp location
vasp=/home/nick/VASP-5.3.5/vasp.5.3.5/vasp-SRP032

#execute vasp with the generated input fules
mpiexec ${vasp} >> vasp.out

#get time
tail OUTCAR >> time.dat

#remove junk files
rm vasprun.xml WAVECAR CHG* E* IB* DOS* PC* vdw* POT*

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

# ready