VASP

VASP Status

VASP: The Vienna Ab initio Simulation Package version 6.2.0 is operational with OpenACC GPU support on the HPC for the Standard, Gamma Ponit and Non-Collinear versions of the program.

VASP Overview

From 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.

VASP computes an approximate solution to the many-body Schrödinger equation, either within density functional theory (DFT), solving the Kohn-Sham equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. Hybrid functionals that mix the Hartree-Fock approach with density functional theory are implemented as well. Furthermore, Green’s functions methods (GW quasiparticles, and ACFDT-RPA) and many-body perturbation theory (2nd-order Møller-Plesset) are available in VASP.

VAPS Quickstart Command Line Guide

VASP Quickstart Command Line Guide

VASP must be started via the MPI wrapper script. If your SLURM Script has requested a GPU, VASP will autodetect and use the GPU for all supported operations. Substitute the VASP binary of your requirements.

mpirun <MPI OPTIONS> vasp_std <OPTIONS>

VASP Program Quick List

Below is a quick reference list of the different programs that make up the VASP suite.

CLI Option Description
vasp_std Standard version of VASP
vasp_std_debug Debug, and slower version of the standard VASP binary. Unless specifically asked, you should use vasp_std
vasp_gam Gamma Ponit version of VASP
vasp_gam_debug Debug, and slower version of the Gamma Ponit VASP binary. Unless specifically asked, you should use vasp_gam
vasp_nlc Non Collinear version of VASP
vasp_ncl_debug Debug, and slower version of the Non Collinear VASP binary. Unless specifically asked, you should use vasp_ncl