Attention

The ShARC HPC cluster was decommissioned on the 30th of November 2023 at 17:00. It is no longer possible for users to access that cluster.

VASP

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.

Usage

VASP 5.4.1 can be activated using the module file:

module load apps/vasp/5.4.1.05Feb16/intel-17.0.0-openmpi-2.0.1

VASP 5.4.4 can be activated using the module file:

module load apps/vasp/5.4.4.pl2/intel-17.0.0-openmpi-2.0.1

The VASP executables are vasp_std, vasp_gam and vasp_ncl.

Important

Only licensed users of VASP are entitled to use the code; refer to VASP’s website for license details: https://www.vasp.at/sign_in/registration_form/ . Access to VASP on ShARC is restricted to members of the unix group vasp. To be added to this group, please contact research-it@sheffield.ac.uk and provide evidence of your eligibility to use VASP.

Pseudopotential files

VASP Pseudopotentials can be found in the $VASP_ROOT directory in versioned potpaw sub-directories after loading the module, e.g. :

$ module load apps/vasp/5.4.4.pl2/intel-17.0.0-openmpi-2.0.1
$ ls $VASP_ROOT
potpaw_LDA  potpaw_PBE  vasp.5.4.4.pl2

Batch jobs

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

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

module load apps/vasp/5.4.4.pl2/intel-17.0.0-openmpi-2.0.1

mpirun -np $NSLOTS 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

Module files have been modified to include the VASP Pseudopotentials directory environment variables. Installations have also been modified and had correctly versioned Pseudopotentials folders symlinked into their $VASP_ROOT directory from the main Pseudopotentials storage directory as indicated by $PSEUDOPOTENTIAL_DIR.

VASP Pseudopotential files downloaded from the VASP portal and/or license holders can provide future versions as these are provided under the same license as the program.

VASP 5.4.4.pl2 was installed using the install_vasp.sh script; the module file is /usr/local/modulefiles/apps/vasp/5.4.4.pl2/intel-17.0.0-openmpi-2.0.1.

VASP 5.4.1 (05Feb16) was installed using the install_vasp.sh script; the module file is /usr/local/modulefiles/apps/vasp/5.4.1.05Feb16/intel-17.0.0-openmpi-2.0.1.

The VASP 5.4.1 installation was tested by running a batch job using the my_job.sh batch script above with the input for the “O atom” example (https://www.vasp.at/wiki/index.php/O_atom) from the online VASP tutorials (https://www.vasp.at/wiki/index.php/Category:Tutorials).