A Note on N-Body Computations with Cutoffs

Research output: Contribution to journalArticlepeer-review


We provide a theoretical analysis of the communication requirements of parallel algorithms for molecular dynamic simulations. We describe two commonly used algorithms, space decomposition and force decomposition, and analyze their communication requirements; each is better in a distinct computation regime. We next introduce a new hybrid algorithm that further reduces communication. We show that the new algorithm is optimal, by providing a matching lower bound.

Original languageEnglish (US)
Pages (from-to)295-318
Number of pages24
JournalTheory of Computing Systems
Issue number2
StatePublished - 2004

ASJC Scopus subject areas

  • Theoretical Computer Science
  • Computational Theory and Mathematics


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