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VASP

VASP (Vienna Ab initio Simulation Package) computes atomic scale materials modelling, electronic structure calculations and quantum-mechanical molecular dynamics.

VASP is available as a module on Apocrita.

Usage

To run the default installed version of VASP, simply load the vasp module:

module load vasp

For full usage documentation, see the "VASP Documentation Wiki" linked in the references below.

Licencing

To use VASP you must contact us and provide evidence that you have a licence to use the software.

Example job

Parallel job

Here is an example job running on 48 cores across 2 sdv nodes using MPI:

#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe parallel 48
#$ -l infiniband=sdv-i
#$ -l h_rt=240:0:0

module load vasp

mpirun -np ${NSLOTS} vasp_std

References