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#!/bin/bash
#PBS -m abe
#PBS -N C3N4-Si-Ringvaspstd
#PBS -m abe
#PBS -M YourEmail@griffithmark.riley@griffithuni.edu.au
#PBS -l select=1:ncpus=4:mpiprocs=41:mem=64gb
#PBS -l 18gb,walltime=2496:00:00
module load vasp/vasp541-gnu-openmpi
alias vasp="vasp_std"
cd  $PBS_O_WORKDIR
module load intel-cc-11/11.1.072
module load intel-mpi/4.0.0.027
module load intel-fc-11/11.1.072
module load fftw/3.2.2-intel
module load mkl/mkl_composer_xe_2017.4
module load vasp/5.4.4.vasp-mpi-intel


alias vasp="vasp_std"

ulimit -s unlimited

mpirun vasp_std < /dev/null > vasp.debugvasp_std;