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VASP

Overview

VASP (Vienna Ab-initio Simulation Package) is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.

VASP awarded a Gold Star

VASP has been shown to scale to 1024 processors on HPCx (Phase2A), when run in multiple images mode. This node runs the so called Nudged Elastic Band simulations, with a SPRING constant of -1000.

As such, VASP has been awarded a Gold Star on HPCx as part of the Capability Incentives policy.

Accessing VASP

VASP is not currently publically available on HPCx, however, if you have access to this software you are welcome to install it in your own home space. Here are some example installation makefiles which you may find useful. The file makefile.lib is for the library and makefile.4.4.3 is for the actual VASP directory. These makefiles will not necessarily work with different versions of VASP, but may contain the essential pieces of information.

Further Information

• Extending the domain of quantum mechanical simulations with HPCx, an article by Dario Alfe, UCL

• Optimisation of VASP on HPCx, by Gavin Pringle. This is a technical report on the results of the initial profiling and optimisation of VASP for HPCx.

• A presentation about VASP on HPCx, given at the ChemReact/VASP workshop, RI, London, 14 June, 2005.

• Capability Computing 5 contains an article on "Single node performance on HPCx", where VASP's performance is compared to other software running on HPCx. VASP performs well on HPCx, achieving 29.4 percent of peak performance.