An efficient parallel implementation of the smooth particle mesh Ewald method for molecular dynamics simulations

Kwang Jin Oh, Yuefan Deng

Research output: Contribution to journalArticlepeer-review

Abstract

This paper focuses on the implementation and the performance analysis of a smooth particle mesh Ewald method on several parallel computers. We present the details of the algorithms and our implementation that are used to optimize parallel efficiency on such parallel computers.

Original languageEnglish (US)
Pages (from-to)426-431
Number of pages6
JournalComputer Physics Communications
Volume177
Issue number5
DOIs
StatePublished - Sep 1 2007

Keywords

  • 3D fast Fourier transform
  • Parallel molecular dynamics simulation
  • Smooth particle mesh Ewald method

ASJC Scopus subject areas

  • Hardware and Architecture
  • General Physics and Astronomy

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