VASP

Introduction

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.

Warning

VASP is licensed software and you require a licence to run it. Licensing information can be found here: https://www.vasp.at/

Once you have a valid licence, you need to request access via this form: https://www.arc.ox.ac.uk/restricted-licence-software-applications to request access on ARC.

The guide shows how to:

• prepare a VASP job submission script and

• submit and run a VASP job.

Module information:

module use /apps/common/private/modules
module spider vasp

    Versions:
       VASP/1.0-info
       VASP/5.4.4-intel2020b
       VASP/6.2.1-foss2020a
       VASP/6.3.2-foss2020a

Note

The modules with the suffix -info should not be loaded.

Running a VASP job

This example assumes you have the VASP input files in the same directory as the submission script.

An example submission script would look as follows - create a file named run-vasp.sh containing:

#!/bin/bash

#SBATCH --clusters=arc
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=48
#SBATCH --time=00:10:00
#SBATCH --job-name=VASP
#SBATCH --partition=devel

module purge

module use /apps/common/private/modules
module load VASP/6.3.2-foss2020a

mpirun vasp_std

The script requires two nodes (48 cores per node) and launches VASP taking the input from the file INCAR

Note

VASP parallelisation is dependent on the simulation you are running see: https://www.vasp.at/wiki/index.php/Category:Parallelization for more information.

To launch into execution, issue the command:

sbatch run-vasp.sh