Computational chemistry on Fujitsu vector-parallel processors: Development and performance of applications software
Date
2000
Authors
Rendell, Alistair
Bliznyuk, Andrei
Nobes, Ross H
Akhmatskaya, Elena V
Fruchtl, Herbert A
Kung, Paul W-C
Milman, Victor
Lung, Han
Huber, Thomas
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Volume Title
Publisher
Elsevier
Abstract
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 data approach. As such they are well suited to the large-memory/fast-processor architecture of the VPP. For one code, CASTEP, a distributed-memory data-driven parallelization scheme is presented.
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Keywords
Keywords: Computational methods; Computer architecture; Computer systems programming; Data storage equipment; Molecular dynamics; Response time (computer systems); Software engineering; Supercomputers; Vectors; Computational chemistry; Vector-parallel supercomputer
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Source
Parallel Computing
Type
Journal article
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Restricted until
2037-12-31
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