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#!/bin/bash

#PBS -q gpuvolta
#PBS -l walltime=10:00:00
#PBS -l ncpus=96
#PBS -l ngpus=8
#PBS -l mem=320GB
#PBS -l jobfs=2GB
#PBS -l wd

# Load module, always specify version number.
module load vasp/6.3.1

# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`. Details on:
# https://opus.nci.org.au/display/Help/PBS+Directives+Explained

mpirun -np $PBS_NGPUS --map-by ppr:1:numa -mca coll ^hcoll vasp_std-gpu >vasp.log

v6.3.2

The following extensions are now included in each vasp executable:

• Vasp TST tools (http://theory.cm.utexas.edu/vtsttools/) v184
• Solvation: http://vaspsol.mse.ufl.edu/  v1.0
• Wannier90: http://www.wannier.org/ v3.1.0
• hdf5 v1.12.1

Name of the vasp executables:

• vasp_std - this is normal version of vasp.
• vasp_ncl - is build without NGZhalf flag for spin-orbit coupling calculations.
• vasp_gam - gamma only version of vasp.
• vasp_std-x - vasp_std with cell optimization constrained along X axis only. Also available are -z and -xy versions, constraining Z axis and XY plane.
• vasp_ncl-x - vasp_ncl with cell optimization constrained along X axis only. Also available are -z and -xy versions, constraining Z axis and XY plane.
• vasp_gam-x - vasp_gam with cell optimization constrained along X axis only. Also available are -z and -xy versions, constraining Z axis and XY plane.
• vasp_std-gpu, vasp_ncl-gpu and vasp_gam-gpu are GPUs versions of vasp. Only vasp TST tools are included in the GPU version.

Running vasp v6.3.2 is similar to vasp v6.3.1.

v6.4.2

The following extensions are now included in each vasp executable:

• Vasp TST tools (http://theory.cm.utexas.edu/vtsttools/) v197
• Solvation: http://vaspsol.mse.ufl.edu/  v1.0
• Wannier90: http://www.wannier.org/ v3.1.0
• hdf5 v1.12.1

Name of the vasp executables:

• vasp_std - this is normal version of vasp.
• vasp_ncl - is build without NGZhalf flag for spin-orbit coupling calculations.
• vasp_gam - gamma only version of vasp.
• vasp_std-x - vasp_std with cell optimization constrained along X axis only. Also available are -z and -xy versions, constraining Z axis and XY plane.
• vasp_ncl-x - vasp_ncl with cell optimization constrained along X axis only. Also available are -z and -xy versions, constraining Z axis and XY plane.
• vasp_gam-x - vasp_gam with cell optimization constrained along X axis only. Also available are -z and -xy versions, constraining Z axis and XY plane.
• vasp_std-gpu, vasp_ncl-gpu and vasp_gam-gpu are GPUs versions of vasp. Only vasp TST tools are included in the GPU version.

Running vasp v6.4.2 is similar to vasp v6.3.2.

License requirements

Users who wish to use VASP5 must have an existing VASP5 license with Prof Juergen Hafner (https://www.vasp.at/). The holder of the license needs to add users from the group to the list of users at https://www.vasp.at. Once this is done a user from this list can request to be added to vasp5 and/or vasp6 group. We will check the users email in the list and allow access if the user is registered at https://www.vasp.at. Note that email addresses in the NCI and https://www.vasp.at/ should be the same.