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

Abstract

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:
Sponsoring Org.:
USDOE
OSTI Identifier:
1197883
Grant/Contract Number:  
W-7405-ENG-48
Resource Type:
Published Article
Journal Name:
Scientific Programming
Additional Journal Information:
Journal Name: Scientific Programming Journal Volume: 1 Journal Issue: 2; Journal ID: ISSN 1058-9244
Publisher:
Hindawi Publishing Corporation
Country of Publication:
Egypt
Language:
English

Citation Formats

Yang, L. H., Brooks III, E. D., and Belak, J. A Linked-Cell Domain Decomposition Method for Molecular Dynamics Simulation on a Scalable Multiprocessor. Egypt: N. p., 1992. Web. doi:10.1155/1992/432135.
Yang, L. H., Brooks III, E. D., & Belak, J. A Linked-Cell Domain Decomposition Method for Molecular Dynamics Simulation on a Scalable Multiprocessor. Egypt. doi:10.1155/1992/432135.
Yang, L. H., Brooks III, E. D., and Belak, J. Wed . "A Linked-Cell Domain Decomposition Method for Molecular Dynamics Simulation on a Scalable Multiprocessor". Egypt. doi:10.1155/1992/432135.
@article{osti_1197883,
title = {A Linked-Cell Domain Decomposition Method for Molecular Dynamics Simulation on a Scalable Multiprocessor},
author = {Yang, L. H. and Brooks III, E. D. and Belak, J.},
abstractNote = {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.},
doi = {10.1155/1992/432135},
journal = {Scientific Programming},
number = 2,
volume = 1,
place = {Egypt},
year = {1992},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1155/1992/432135

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