Vienna Ab initio Simulation Package (VASP)

Introduction

The Vienna Ab initio Simulation Package (VASP) is licensed, proprietry software for atomic scale materials modelling from first principles.

Versions

On GPU nodes, ARC provides installations of VASP built with GPU capability. Here are the modules we currently provide:

VASP/5.4.4-CUDA-12.6.0
VASP/6.4.2-OpenMPI-5.0.3-NVHPC-24.9-CUDA-12.6.0
VASP/6.5.1-OpenMPI-5.0.3-NVHPC-24.9-CUDA-12.6.0

On CPU-only nodes, ARC provides installations build with architecture specific optimizations:

VASP/5.4.4-intel2023a
VASP/6.4.2-intel2023a
VASP/6.5.1-intel2023a

Availability

VASP licenses are issued to research groups. They are not available institution-wide or department-wide. Those who have been named on a license should have the ability to log in to the VASP portal.

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

To use VASP, you must be part of a research group which has a VASP license. ARC provides centrally installed versions of VASP which are compiled with optimizations for each ARC cluster and node type. To use those installations, you must be a member of the arc.vasp group.

If you have a valid license to use VASP, but get this warning when attempting to load an ARC-provided VASP module:

$ module load VASP
Warning: Your user does not belong to the 'arc.vasp' group.
VASP requires your user/research group to have a valid license.
Submit a ticket via https://arc.vt.edu/help to get access to the `arc.vasp` group.

then please submit a help request to ARC to let us know that you need access.

Access to the VASP executables installed by ARC is restricted to members of the arc.vasp group.

Access to Potentials

ARC provides access to several versions of VASP’s potpaw package of potentials. They can be found on the clusters at /common/data/VASP/.