Skip to content

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.

Versions

The stock version of VASP (with no extra functions or implementations) can be loaded with the vasp/VERSION module. Simply replace "VERSION" with the actual version you wish to load.

VASP binaries with VASPsol functions have been compiled and are available by loading the vasp/VERSION_vaspsol module. Simply replace "VERSION" with the actual version you wish to load. Binaries with VASPsol support are named the same as the stock version counterparts.

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" linked in the references below.

Licensing

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

Example jobs

Serial job

AVX-512 instruction set required

VASP requires the AVX-512 instruction set. To guarantee a serial job will run on nodes which support AVX-512, pass the -l avx512 parameter in the job script. See the node types page for a table of supported CPU instruction sets per node.

Here is an example job running on 4 cores and 8GB of memory:

#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe smp 4
#$ -l h_rt=1:0:0
#$ -l h_vmem=2G
#$ -l avx512

module load vasp

mpirun -np ${NSLOTS} vasp_std

Parallel job

Here is an example job running on 48 cores across 2 sdv nodes with 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