#!/bin/bash
#PBS -lwalltime=200:00:00
#PBS -S /bin/bash
#PBS -lnodes=4:ppn=16

ulimit -s unlimited

# workdirectory
WORKDIR=$PBS_O_WORKDIR

# vasp
VASP=/home/davide/VASP.3.5.ok/vasp.5.3.5/vasp-SRP010

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

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

# time mpiexec 
mpirun  ${VASP}

#get time
tail OUTCAR > time.dat

#remove useless files
rm vasprun.xml WAVECAR CHG* E* D* IB* PC* vdw*

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

# clean up
rm -r ${SCRATCH}/*

# ready