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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.


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.


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:

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

module load vasp

mpirun -np ${NSLOTS} vasp_std