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A complex package for performing ab-initio quantum-mechanical molecular dynamics (MD) simulations using pseu­do­po­ten­tials or the projector-augmented wave method and a plane wave basis set.

Description

The Vienna Ab initio Simulation Package (VASP) is a first-principles code for electronic structure calculations and molecular dynamics simulations in materials science and engineering. It is based on plane wave basis sets combined with the projector-augmented wave method or pseudopotentials. VASP is maintained by the Computational Materials Physics Group at the University of Vienna.

More information is available on the VASP website and from the VASP wiki.

Usage Conditions at HLRN

Access to VASP at HLRN is restricted to users satisfying the following criteria. The user must be a member of a research group owning a VASP license, the user must already be registered in Vienna as a VASP user of this research group, and the user must employ VASP only for work on HLRN projects of this research group.

Only members of the UNIX group vasp5_2 have access to VASP executables provided by HLRN. To have their user ID included in this group, users can ask their consultant or send an e-mail to our support. It is recommended that users make sure that they already got registered in Vienna beforehand as this will be verified with the VASP support team first.

Modules

VASP is an MPI-parallel application. It is recommended to use mpirun as the job starter for VASP at HLRN. The MPI module providing the mpirun command associated with a particular VASP installation needs to be loaded ahead of the VASP module.

VASP VersionVASP ModulefileMPI Requirement
5.4.4 with patch 16052018vasp/5.4.4.p1impi/2019.5

Executables

The installation of VASP at HLRN comprises regular executables as well as community driven modifications to VASP as shown in the table below, all available from the vasp environment module(s).

ExecutableDescription
vasp_stdmultiple k-points (formerly vasp_cd)
vasp_gamGamma-point only (formerly vasp_gamma_cd)
vasp_nclnon-collinear calculations, spin-orbit coupling (formerly vasp)
vaspsol_[std|gam|ncl]
set of VASPsol-enabled executables
vasptst_[std|gam|ncl]
set of VTST-enabled executables
vasptstsol_[std|gam|ncl]set of executables combining these modifications

The VTST script collection is not available from the vasp environment module(s). Instead, it is provided by the vtstscripts environment module(s).

Example Jobscripts

For Intel Skylake compute nodes (Phase 1, Göttingen only):
#!/bin/bash
#SBATCH --time 12:00:00
#SBATCH --nodes 2
#SBATCH --tasks-per-node 40

export SLURM_CPU_BIND=none

module load impi/2019.5
module load vasp/5.4.4.p1

mpirun vasp_std
For Intel Cascade Lake compute nodes (Phase 2, Berlin):
#!/bin/bash
#SBATCH --time 12:00:00
#SBATCH --nodes 2
#SBATCH --tasks-per-node 96

export SLURM_CPU_BIND=none

module load impi/2019.5
module load vasp/5.4.4.p1

mpirun vasp_std