Attention

SERVICE RISK: The Bessemer HPC cluster will be at risk from 9am on July 15th until 5pm on July 19th 2024

For further detail, please click this link.

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).