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

Jakub Kurzak, Bernard Pettitt

Research output: Contribution to journalArticle

31 Citations (Scopus)

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 2005
Externally publishedYes

Fingerprint

Fast multipole Method
Determinism
Distributed Memory
Time Stepping
Parallel Implementation
Periodic Boundary Conditions
Load Balancing
Molecular Dynamics
Overlapping
Data storage equipment
Memory architecture
Resource allocation
Molecular dynamics
Boundary conditions
Atoms
Communication
Architecture

Keywords

  • Molecular dynamics algorithms

ASJC Scopus subject areas

  • Computer Science Applications
  • Hardware and Architecture
  • Control and Systems Engineering

Cite this

Massively parallel implementation of a fast multipole method for distributed memory machines. / Kurzak, Jakub; Pettitt, Bernard.

In: Journal of Parallel and Distributed Computing, Vol. 65, No. 7, 07.2005, p. 870-881.

Research output: Contribution to journalArticle

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