A Linked-Cell Domain Decomposition Method for Molecular Dynamics Simulation on a Scalable Multiprocessor

Journal Article · Wed Jan 01 00:00:00 EST 1992 · Scientific Programming

DOI:https://doi.org/10.1155/1992/432135· OSTI ID:1197883

Yang, L. H. ^[1]; Brooks III, E. D. ^[1]; Belak, J. ^[1]

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1. Massively Parallel Computing Initiative, Lawrence Livermore National Laboratory, Livermore, CA 94551, USA

A molecular dynamics algorithm for performing large-scale simulations using the Parallel C Preprocessor (PCP) programming paradigm on the BBN TC2000, a massively parallel computer, is discussed. The algorithm uses a linked-cell data structure to obtain the near neighbors of each atom as time evoles. Each processor is assigned to a geometric domain containing many subcells and the storage for that domain is private to the processor. Within this scheme, the interdomain (i.e., interprocessor) communication is minimized.

• Sponsoring Organization: USDOE
• Grant/Contract Number: W-7405-ENG-48
• OSTI ID: 1197883
• Journal Information: Scientific Programming, Journal Name: Scientific Programming Vol. 1 Journal Issue: 2; ISSN 1058-9244
• Publisher: Hindawi Publishing Corporation
• Country of Publication: Egypt
• Language: English