VASP stands for Vienna Ab-initio Simulation Package.
|Category of Software||Computational Chemistry|
|What is VASP?||VASP stands for Vienna Ab-initio Simulation Package, and is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.|
VASP is distributed though Prof. Juergen Hafner. See the VASP web site for more details.
|How to use||Vasp is licensed and permission from the license holder must be obtained before access is granted.|
Sample Submission Script
Note. The performance of VASP is very sensitive to its input parameters. Please seek advise if you are not sure. As the MCC is not an efficient MPI architecture, it is not recommended to run VASP across more than one compute node.