#!/bin/bash
#PBS -N /user/scratch/gent/gvo000/gvo00003/vsc41771/ester-vasp/trialTS/1-ads-MeOH

#PBS -m e

#PBS -q long

#PBS -l walltime=71:59:00

#PBS -l nodes=1:ppn=all
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
module list
#export I_MPI_FABRICS=dapl
#newgrp g_vasp5

cd /user/scratch/gent/gvo000/gvo00003/vsc41771/ester-vasp/trialTS/1-ads-MeOH
#mkdir /local/vasp
#cd /local/vasp
free -m
date

rm /user/scratch/gent/gvo000/gvo00003/vsc41771/ester-vasp/trialTS/1-ads-MeOH/tempout
#cp /user/scratch/gent/gvo000/gvo00003/vsc41771/ester-vasp/trialTS/1-ads-MeOH/* /local/vasp
mympirun --output /user/scratch/gent/gvo000/gvo00003/vsc41771/ester-vasp/trialTS/1-ads-MeOH/tempout vasp
#mympirun vasp
#cp /local/vasp/* /user/scratch/gent/gvo000/gvo00003/vsc41771/ester-vasp/trialTS/1-ads-MeOH
free -m
date

exit 0