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 VASP/5.4.1-intel-2019b
module load VASP/5.4.4-intel-2019b

The VASP 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: https://www.vasp.at/registration_form/ . Access to VASP on Bessemer is restricted to members of the unix group hpc_vasp. To be added to this group, please contact research-it@sheffield.ac.uk 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, my_job.sh, to run vasp_std and which is submitted to the queue by typing qsub my_job.sh.

#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --mem=4000
#SBATCH --time 00:30:00
#SBATCH --job-name=VASPTEST
#SBATCH --output=VASPTEST.job
#SBATCH --mail-user=username@sheffield.ac.uk
#SBATCH --mail-type=ALL

module load VASP/5.4.1-intel-2019b
mpirun -np 4 vasp_std

The script requests 4 cores using Intel MPI with a runtime of 30 mins and 4 GB of real memory.

Installation notes

VASP 5.4.1 and 5.4.4 were installed using Easybuild, build details can be found in /usr/local/packages/live/eb/VASP/5.4.1-intel-2019b/easybuild and /usr/local/packages/live/eb/VASP/5.4.4-intel-2019b/easybuild

The module files are: /usr/local/modulefiles/live/eb/all/VASP/5.4.1-intel-2019b. /usr/local/modulefiles/live/eb/all/VASP/5.4.4-intel-2019b.

These installations were tested by running a batch job using the my_job.sh batch script above, and the input for the “O atom” example (https://cms.mpi.univie.ac.at/wiki/index.php/O_atom) from the online VASP tutorials (https://cms.mpi.univie.ac.at/wiki/index.php/VASP_tutorials).