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Computational chemistry on Fujitsu vector-parallel processors: Development and performance of applications software

Rendell, Alistair; Bliznyuk, Andrei; Huber, Thomas; Nobes, Ross H; Akhmatskaya, Elena V; Fruchtl, Herbert A; Kung, Paul W-C; Milman, Victor; Lung, Han

Description

In this and a preceding paper, we provide an introduction to the Fujitsu VPP range of vector-parallel supercomputers and to some of the computational chemistry software available for the VPP. Here, we consider the implementation and performance of seven popular chemistry application packages. The codes discussed range from classical molecular dynamics to semiempirical and ab initio quantum chemistry. All have evolved from sequential codes, and have typically been parallelized using a replicated...[Show more]

CollectionsANU Research Publications
Date published: 2000
Type: Journal article
URI: http://hdl.handle.net/1885/89101
Source: Parallel Computing
DOI: 10.1016/S0167-8191(00)00017-X

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