Massively parallel implementation of a fast multipole method for distributed memory machines

Jakub Kurzak, B. Montgomery Pettitt

Research output: Contribution to journalArticle

32 Scopus citations

Abstract

We present a new load balanced parallel implementation of a non-adaptive version of Greengard and Rokhlin's fast multipole method for distributed memory architectures with focus on applications in molecular dynamics. We introduce a novel load balancing and communication overlapping scheme. Our implementation includes periodic boundary conditions calculations and facilitates multiple time stepping techniques without sacrificing determinism of computation and scales to hundreds of processor for systems of only O(10k) atoms.

Original languageEnglish (US)
Pages (from-to)870-881
Number of pages12
JournalJournal of Parallel and Distributed Computing
Volume65
Issue number7
DOIs
StatePublished - Jul 1 2005
Externally publishedYes

Keywords

  • Molecular dynamics algorithms

ASJC Scopus subject areas

  • Software
  • Theoretical Computer Science
  • Hardware and Architecture
  • Computer Networks and Communications
  • Artificial Intelligence

Fingerprint Dive into the research topics of 'Massively parallel implementation of a fast multipole method for distributed memory machines'. Together they form a unique fingerprint.

  • Cite this