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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

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: https://www.vasp.at/index.php/faqs. 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.

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

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

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 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, 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).