#!/bin/bash
#PBS -N /user/scratch/gent/gvo000/gvo00003/vsc41771/esterification/ester-vasp/reviewer_answer/hydroxy-0-empty

#PBS -m ae

#PBS -q debug

#PBS -l walltime=00:59:00

#PBS -l nodes=1:ppn=all

#PBS -A lt_pilot_06

module purge
export VSC_INSTITUTE_CLUSTER=swalot
ulimit -s unlimited

module load cluster

module load jobs
module load scripts
#module load VSC-tools/0.1.5
#module unload ictce
module load VASP/5.4.1-intel-2015b-mt-vaspsol-20150914-O2
module list
#export I_MPI_FABRICS=dapl
#newgrp g_vasp5

cd /user/scratch/gent/gvo000/gvo00003/vsc41771/esterification/ester-vasp/reviewer_answer/hydroxy-0-empty
#mkdir /local/vasp
#cd /local/vasp
free -m
date

rm /user/scratch/gent/gvo000/gvo00003/vsc41771/esterification/ester-vasp/reviewer_answer/hydroxy-0-empty/tempout
#cp /user/scratch/gent/gvo000/gvo00003/vsc41771/esterification/ester-vasp/reviewer_answer/hydroxy-0-empty/* /local/vasp
mympirun --output /user/scratch/gent/gvo000/gvo00003/vsc41771/esterification/ester-vasp/reviewer_answer/hydroxy-0-empty/tempout vasp
#mympirun vasp
#cp /local/vasp/* /user/scratch/gent/gvo000/gvo00003/vsc41771/esterification/ester-vasp/reviewer_answer/hydroxy-0-empty
mympirun --output /user/scratch/gent/gvo000/gvo00003/vsc41771/esterification/ester-vasp/reviewer_answer/hydroxy-0-empty/tempout vasp
#mympirun vasp
#cp /local/vasp/* /user/scratch/gent/gvo000/gvo00003/vsc41771/esterification/ester-vasp/reviewer_answer/hydroxy-0-empty
free -m
date

exit 0