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home > research > materials > vasp
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VASP

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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

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http://www.hpcx.ac.uk/research/materials/vasp.html contact email - www@hpcx.ac.uk © UoE HPCX Ltd