Vasp

Contents

Summary and Version Information

Package Vasp
Description VASP: Vienna Ab-initio Simulation Package
Categories Chemistry,   Numerical Analysis,   Science
Version Module tag Availability* GPU
Ready
Notes
was.modulerc vasp/was.modulerc 64bit-Linux N
4.6 vasp/4.6 All OSes N
4.6 vasp/4.6-Quambo1.1 All OSes N with Quambo patches
v1.1
4.6 vasp/4.6-VTST2.03d All OSes N with VTST patches
v2.03d
4.6.28 vasp/4.6.28-Quambo1.1 All OSes N with Quambo patches
v1.1
5.2.2 vasp/5.2.2 amd64_rel50 N
5.2.11 vasp/5.2.11 64bit-Linux N
5.2.11 vasp/5.2.11-noncollinear 64bit-Linux N compiled for non-collinear runs
5.2.12 vasp/5.2.12 Deepthought2 HPCC
64bit-Linux
N
5.3.3 vasp/5.3.3 Deepthought HPCC
64bit-Linux
N
5.3.5 vasp/5.3.5 Deepthought2 HPCC
64bit-Linux
N
5.3.5-VTST2.04 vasp/5.3.5-VTST2.04 Deepthought2 HPCC
64bit-Linux
N with VTST patches
v2.04
5.3.5-noncollinear vasp/5.3.5-noncollinear Deepthought2 HPCC
64bit-Linux
N compiled for non-collinear runs

Notes:
*: Packages labelled as "available" on an HPC cluster means that it can be used on the compute nodes of that cluster. Even software not listed as available on an HPC cluster is generally available on the login nodes of the cluster (assuming it is available for the appropriate OS version; e.g. RedHat Linux 6 for the two Deepthought clusters). This is due to the fact that the compute nodes do not use AFS and so have copies of the AFS software tree, and so we only install packages as requested. Contact us if you need a version listed as not available on one of the clusters.

In general, you need to prepare your Unix environment to be able to use this software. To do this, either:

  • tap TAPFOO
OR
  • module load MODFOO

where TAPFOO and MODFOO are one of the tags in the tap and module columns above, respectively. The tap command will print a short usage text (use -q to supress this, this is needed in startup dot files); you can get a similar text with module help MODFOO. For more information on the tap and module commands.

For packages which are libraries which other codes get built against, see the section on compiling codes for more help.

Tap/module commands listed with a version of current will set up for what we considered the most current stable and tested version of the package installed on the system. The exact version is subject to change with little if any notice, and might be platform dependent. Versions labelled new would represent a newer version of the package which is still being tested by users; if stability is not a primary concern you are encouraged to use it. Those with versions listed as old set up for an older version of the package; you should only use this if the newer versions are causing issues. Old versions may be dropped after a while. Again, the exact versions are subject to change with little if any notice.

In general, you can abbreviate the module tags. If no version is given, the default current version is used. For packages with compiler/MPI/etc dependencies, if a compiler module or MPI library was previously loaded, it will try to load the correct build of the package for those packages. If you specify the compiler/MPI dependency, it will attempt to load the compiler/MPI library for you if needed.

Licensing Information

This software is licensed by the Computational Materials Science Group of the Physics Department of the Univerisity of Wien, Austria. You or your group must have a license with them in order to gain access to the software on the University of Maryland Division of Information Technology's clusters.

If you have such a license and wish to access the software on Division of Information Technology maintained clusters, you (or the license holder) must contact us to request access. If this is a new license, we will need to receive an electronic copy of the license and purchase agreement.

If you belong to a group which has a license for this software and you wish to use the software on a Division of IT maintained cluster, you must have the license holder contact us on your behalf to request that you be added to the list of authorized users for that license.

As license holder, you are responsible for ensuring that the conditions of the license are met. In particular, it is my belief that the licenses for this software only grant access to a limited number of users in your research group. While Division of IT will restrict access to the software to the users you specify, you are responsible for maintaining that list, and informing us when any changes are needed. In particular, you are responsible for ensuring that the number of users that you grant access to across both Division of IT maintained systems and systems not maintained by the Division of IT does not exceed the number of users you are licensed for.