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A Note on N-Body Computations with Cutoffs

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Abstract

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.

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Authors and Affiliations

  1. Computer Science Department, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA

    Marc Snir

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  1. Marc Snir
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Correspondence to Marc Snir.

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Snir, M. A Note on N-Body Computations with Cutoffs. Theory Comput Systems 37, 295–318 (2004). https://doi.org/10.1007/s00224-003-1071-0

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  • DOI: https://doi.org/10.1007/s00224-003-1071-0

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