#!/bin/bash
#PBS -l walltime=200:00:00
#PBS -S /bin/bash
#PBS -l nodes=1:ppn=16
#PBS -N CuSlab

# workdirectory
WORKDIR=$PBS_O_WORKDIR
# scratch directory
SCRATCH=/scratch/nick/$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}

# clean a bit
rm CHG* DOSCAR EIGENVAL IBZKPT PCDAT REPORT vasprun.xml WAVECAR XDATCAR INCAR KPOINTS POSCAR POTCAR

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

# clean up
rm -r ${SCRATCH}
# ready