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 is licensed software and you require a licence to run it. Licensing information can be found here: https://www.vasp.at/
Once you have a valid licence, you need to request access via this form: https://www.arc.ox.ac.uk/restricted-licence-software-applications to request access on ARC.
The guide shows how to:
prepare a VASP job submission script and
submit and run a VASP job.
module use /apps/common/private/modules module spider vasp Versions: VASP/1.0-info VASP/5.4.4-intel2020b VASP/6.2.1-foss2020a VASP/6.3.2-foss2020a
The modules with the suffix
-info should not be loaded.
Running a VASP job
This example assumes you have the VASP input files in the same directory as the submission script.
An example submission script would look as follows - create a file named
#!/bin/bash #SBATCH --clusters=arc #SBATCH --nodes=2 #SBATCH --ntasks-per-node=48 #SBATCH --time=00:10:00 #SBATCH --job-name=VASP #SBATCH --partition=devel module purge module use /apps/common/private/modules module load VASP/6.3.2-foss2020a mpirun vasp_std
The script requires two nodes (48 cores per node) and launches VASP taking the input from the file INCAR
VASP parallelisation is dependent on the simulation you are running see: https://www.vasp.at/wiki/index.php/Category:Parallelization for more information.
To launch into execution, issue the command: