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.
Access to VASP executables is restricted to users satisfying the following criteria. The user must
- be member of a research group owning a VASP license,
- be registered in Vienna as a VASP user of this research group,
- employ VASP only for work on projects of this research group.
Only members of the groups vasp5_2 or vasp6 have access to VASP executables. To have their user ID included in these groups, users can ask their consultant or submit a support request. It is recommended that users make sure that they already got registered in Vienna beforehand as this will be verified. Users whose research group did not upgrade its VASP license to version 6.x cannot become member of the vasp6 group.
VASP is an MPI-parallel application. We recommend to use mpirun as the job starter for VASP. The environment module providing the mpirun command associated with a particular VASP installation needs to be loaded ahead of the environment module for VASP.
|VASP Version||User Group||VASP Modulefile||MPI Requirement||CPU/GPU||Lise/Emmy|
|5.4.4 with patch 16052018||vasp5_2||/||/|
N.B.: VASP version 6.x has been compiled with support for OpenMP, HDF5, and Wannier90. The CPU versions additionally supports Libxc, and the version 6.4.2 includes the DFTD4 van-der-Waals functional as well.
Our installations of VASP comprise the regular executables (
vasp_ncl) and, optionally, community driven modifications to VASP as shown in the table below. They are available in the directory added to the
PATH environment variable by one of the
vasp environment modules.
|multiple k-points (formerly |
|Gamma-point only (formerly |
|non-collinear calculations, spin-orbit coupling (formerly |
set of VASPsol-enabled executables (only for v. 5.4.4)
set of VTST-enabled executables (only for v. 5.4.4)
|set of executables combining these modifications (only for v. 5.4.4)|
N.B.: The VTST script collection is not available from the
vasp environment modules. Instead, it is provided by the
vtstscripts environment module(s).
The following job script exemplifies how to run vasp 6.4.1 making use of OpenMP threads. Here, we have 2 OpenMP threads and 48 MPI tasks per node (the product of these 2 numbers should ideally be equal to the number of CPU cores per node).
In many cases, running VASP with parallelization over MPI alone already yields good performance. However, certain application cases can benefit from hybrid parallelization over MPI and OpenMP. A detailed discussion is found here. If you opt for hybrid parallelization, please pay attention to process pinning, as shown in the example below.
In the following example, we show a job script that will run on the Nvidia A100 GPU nodes (Berlin). Per default, VASP will use one GPU per MPI task. If you plan to use 4 GPUs per node, you need to set 4 MPI tasks per node. Then, set the number of OpenMP threads to 18 (because 4x18=72 which is the number of CPU cores on these nodes) to speed up your calculation. This, however, also requires proper process pinning.