vasp: VASP: Vienna Ab-initio Simulation Package
Overview of package
| Package: | vasp |
|---|---|
| Description: | VASP: Vienna Ab-initio Simulation Package |
| For more information: | https://www.vasp.at/documentation/ |
| Categories: | Chemistry MaterialScience |
| License: | Proprietary (Restricted by version to approved users.) |
General Usage
VASP (Vienna Ab-initio Simulation Package) is a simulation package to model atomic scale materials from first principles.
Three binaries are installed: vasp: standard version (Sampling Bloch vectors using multiple k-points); vasp_gam (Gamma-point only calculation); vasp_ncl (for non-collinear spins). This module will add the vasp, vasp_gam, vasp_ncl commands to your PATH.
Note that the stack size limit has to be increased before running vasp! Add this line to your script before executing the vasp command in a bash script: ulimit -s 131072 or in a tcsh script: limit stacksize 128
NOTE
This is restrictively licensed software and is NOT available to all users of the cluster. If you get an error after doing a module load of this package, you are NOT on the list of authorized users. If you or your research group have a license and wish to use this software, have the license holder contact hpcc-help@umd.edu to discussing adding you to the list of authorized users.
Available versions by cluster
This section lists the available versions of the package vaspon the UMD HPC clusters.
Versions available on the Zaratan cluster
| Version | Module tags | CPU(s) optimized for | GPU ready? |
|---|---|---|---|
| 5.3.5 | 5.3.5 | zen2 | Yes |
| 6.3.0 | 6.3.0 | zen2 | Yes |
Licensing Information<
The Vienna Ab Initio Simulation Package (VASP) is a proprietrarily licensed product; user of this package must have a license to use it from 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, and provide proof of such license to the HPC team 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 the HPC team to request access. If this is a new license, we will need to receive an electronic copy of the license and purchase agreement. Please note that licenses are for specific versions of the software, and you will be restricted to matching versions.
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 HPC staff 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 our understanding that the licenses for this software only grant access to a limited number of users in your research group, and that changes to this list of users must be registered with the software developers. 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.