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

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.
Authors:
 [1] ;  [1] ;  [1]
  1. Massively Parallel Computing Initiative, Lawrence Livermore National Laboratory, Livermore, CA 94551, USA
Publication Date:
OSTI Identifier:
1197883
Grant/Contract Number:
W-7405-ENG-48
Type:
Published Article
Journal Name:
Scientific Programming
Additional Journal Information:
Journal Volume: 1; Journal Issue: 2; Related Information: CHORUS Timestamp: 2016-08-23 05:21:03; Journal ID: ISSN 1058-9244
Publisher:
Hindawi Publishing Corporation
Sponsoring Org:
USDOE
Country of Publication:
Egypt
Language:
English