Computational Chemistry on Fujitsu Vector-Parallel Processors: Development and performance of applications software

A P Rendell, A Bliznyuk, T Huber, R H Nobes, E V Akhmatskaya, Herbert Anton Fruchtl, P W-C Kung, V Milman, H Lung

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

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 parallelised 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 parallelisation scheme is presented. (C) 2000 Published by Elsevier Science B.V. All rights reserved.

Original languageEnglish
Pages (from-to)887-911
Number of pages25
JournalParallel Computing
Volume26
Issue number7-8
DOIs
Publication statusPublished - Jul 2000

Keywords

  • Fujitsu supercomputers
  • molecular dynamics
  • semiempirical quantum chemistry
  • ab initio quantum chemistry
  • parallelisation
  • performance
  • TOTAL-ENERGY CALCULATIONS
  • INITIO QUANTUM-CHEMISTRY
  • WAVE BASIS-SET
  • ELECTRONIC-STRUCTURE
  • MOLECULAR-DYNAMICS
  • CONFIGURATION-INTERACTION
  • SEMIEMPIRICAL METHODS
  • COMPUTERS
  • IMPLEMENTATION
  • MINIMIZATION

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