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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.


VASP 5.4.1 can be activated using the module file:

module load apps/vasp/

The VASP 5.4.1 executables are vasp_std, vasp_gam and vasp_ncl.

Important note: Only licensed users of VASP are entitled to use the code; refer to VASP’s website for license details: Access to VASP on ShARC is restricted to members of the unix group vasp. To be added to this group, please contact and provide evidence of your eligibility to use VASP.

Batch jobs

Users are encouraged to write their own batch submission scripts. The following is an example batch submission script,, to run vasp_std and which is submitted to the queue by typing qsub

#$ -cwd
#$ -l h_rt=00:30:00
#$ -l rmem=2G
#$ -pe mpi 4

module load apps/vasp/

mpirun vasp_std

The script requests 4 cores using the Open MPI parallel environment mpi with a runtime of 30 mins and 2 GB of real memory per core.

Installation notes

VASP 5.4.1 (05Feb16) was installed using the script; the module file is /usr/local/modulefiles/apps/vasp/

The VASP 5.4.1 installation was tested by running a batch job using the batch script, above, and the input for the “O atom” example ( from the online VASP tutorials (