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#!/bin/bash
#PBS -Nq vaspstdworkq
#PBS -m abebea
#PBS -M YourEmail@griffithuniemail@griffithuni.edu.au
#PBS -N VaspTest
#PBS -l select=1:ncpus=4:mpiprocs=14:mem=18gb35gb,walltime=964:00:00
module## load vasp/vasp541-gnu-openmpi
alias vasp="vasp_std" module to setup env variables to run vasp
cd $PBS_O_WORKDIR
vasp_std;
module load vasp/vasp541-gnu-openmpi
## get the number of allocated cpu cores
export nprocs=`cat $PBS_NODEFILE | wc -l`
## run vasp in parallel over $nprocs processors
###alias vasp="vasp_std"
mpiexec vasp_std < /dev/null > vasp.debug;
echo "Done with job"