VASP

Overview

The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

Version 5.4.4 & 6.1.2 are installed on the CSF4 and compiled with the Intel 2020.02 compiler.

Restrictions on use

• Only users from a Research Group that have purchased a license for VASP may use the software. You may only use the versions for which you have a license.
• The software cannot be accessed unless you are added to the vasp53 unix group.
• All access must be authorised by the license holder. Please ask the license holder (usually you PI / supervisor) to send a screenshot of the VASP online portal showing who is registered on their license.
• All users must be registered against the correct license with the VASP code developers in Vienna. Maximum 6 users per license.
• Use of VASP is “exclusively for non-profit research”. It is not to be “used in contractual research in co-operation with or for industry or for military insitutions.”
• Visitors and collaborators from other organisations are not permitted to access the software.

Set up procedure

We now recommend loading modulefiles within your jobscript so that you have a full record of how the job was run. See the example jobscript below for how to do this. Alternatively, you may load modulefiles on the login node and let the job inherit these settings.

Load the following modulefiles:

module load vasp/6.1.2-iomkl-2020.02
module load vasp/6.1.2-vtst-iomkl-2020.02         # VTSTtools version

module load vasp/5.4.4-iomkl-2020.02
module load vasp/5.4.4-vaspsol-iomkl-2020.02      # VASPsol version
module load vasp/5.4.4-vtst-iomkl-2020.02         # VTSTtools version

Running the application

Please do not run VASP on the login node. Jobs should be submitted to the compute nodes via batch. Only parallel jobs are supported.

A note about executable names and additonal ‘plugins’

VASP 5.4.4 has three components accessed by different executable names given below. On CSF4 all of the above versions (standard, VASPsol and VTST Tools) provide the same executable names and all should be run as parallel applications using mpirun (see jobscript examples below). The choice of modulefile above determines whether you using the standard, VASPsol or VTSTtools version.

vasp_std         # multi k-point verison of vasp
vasp_gam         # gamma point only version
vasp_ncl         # non-co-linear magnetism version

You will need to consult the VASP manual and decide which one is most appropriate to your work and if necessary change the executable name used in the examples below in your job script.

Parallel batch job submission – 2 to 40 cores – single compute node

Create a directory for your job (one per job required) containing the relevant input files relevant (e.g. INCAR, KPOINTS, POSCAR, POTCAR).

Create a batch submission script, for example:

#!/bin/bash --login
#SBATCH -p multicore     # (or --partition=multicore)
#SBATCH -n 16            # (or --ntasks=16) Number of cores 2--40

# Load the version/flavour you require in a clean environment
module purge
module load vasp/5.4.4-iomkl-2020.02

# mpirun knows how many cores to use
mpirun vasp_std
          #
          # Use the correct executable for your calculations
          # (see above). For example, if doing non-colinear 
          # calculations, use the vasp_ncl executable.

Submit the jobscript using:

sbatch scriptname

where scriptname is the name of your jobscript.

Parallel batch job submission – 80 or more cores in multiple of 40 – multiple compute nodes

Create a directory for your job (one per job required) containing the relevant input files relevant (e.g. INCAR, KPOINTS, POSCAR, POTCAR).

Create a batch submission script, for example:

#!/bin/bash --login
#SBATCH -p multinode     # (or --partition=multinode)
#SBATCH -n 80            # (or --ntasks=80) Number of cores 80 or more in multiples of 40

# Load the version/flavour you require in a clean environment
module purge
module load vasp/5.4.4-iomkl-2020.02

# mpirun knows how many cores to use
mpirun vasp_std
          #
          # Use the correct executable for your calculations
          # (see above). For example, if doing non-colinear 
          # calculations, use the vasp_ncl executable.

Submit the jobscript using:

sbatch scriptname

where scriptname is the name of your jobscript.

Pseudopotentials

The path to these is as follows:

$EBROOTVASP/pseudopotentials

Further info

• VASP website

Updates

None.