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Title: Scalable variants of multipole-based algorithms for molecular dynamics applications

Abstract

Multipole-based algorithms allow for reduction in the effort required to solve the N-body problem of electrostatics or graviation from O(N{sup 2}) to O(N log N) or even O(N) in the number of interacting bodies N. We consider serial and parallel implementations of variants of the algorithms of Barnes and Hut, and of Greengard and Rokhlin, as well as a hybrid algorithm. Coupled with other optimizations such as a Fourier-domain computation of multipole series translations, we find the hybrid algorithm to be most efficient over a wide range of accuracy and system sizes relevant to molecular dynamics. The algorithms have been demonstrated to scale to 64 processors, and we expect them to be valid out to at least 512 processors on large (1 million particle) problems.

Authors:
; ;  [1]
  1. Duke Univ., Durham, NC (United States)
Publication Date:
OSTI Identifier:
125521
Report Number(s):
CONF-950212-
CNN: Grant ASC-9318159;Grant CDR-8622201;Grant RR-08102-01; TRN: 95:005768-0065
Resource Type:
Conference
Resource Relation:
Conference: 7. Society for Industrial and Applied Mathematics (SIAM) conference on parallel processing for scientific computing, San Francisco, CA (United States), 15-17 Feb 1995; Other Information: PBD: 1995; Related Information: Is Part Of Proceedings of the seventh SIAM conference on parallel processing for scientific computing; Bailey, D.H.; Bjorstad, P.E.; Gilbert, J.R. [eds.] [and others]; PB: 894 p.
Country of Publication:
United States
Language:
English
Subject:
66 PHYSICS; 99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; PARALLEL PROCESSING; ALGORITHMS; MOLECULAR CLUSTERS; COMPUTERIZED SIMULATION

Citation Formats

Board, Jr, J A, Hakura, Z S, and Elliott, W D. Scalable variants of multipole-based algorithms for molecular dynamics applications. United States: N. p., 1995. Web.
Board, Jr, J A, Hakura, Z S, & Elliott, W D. Scalable variants of multipole-based algorithms for molecular dynamics applications. United States.
Board, Jr, J A, Hakura, Z S, and Elliott, W D. 1995. "Scalable variants of multipole-based algorithms for molecular dynamics applications". United States.
@article{osti_125521,
title = {Scalable variants of multipole-based algorithms for molecular dynamics applications},
author = {Board, Jr, J A and Hakura, Z S and Elliott, W D},
abstractNote = {Multipole-based algorithms allow for reduction in the effort required to solve the N-body problem of electrostatics or graviation from O(N{sup 2}) to O(N log N) or even O(N) in the number of interacting bodies N. We consider serial and parallel implementations of variants of the algorithms of Barnes and Hut, and of Greengard and Rokhlin, as well as a hybrid algorithm. Coupled with other optimizations such as a Fourier-domain computation of multipole series translations, we find the hybrid algorithm to be most efficient over a wide range of accuracy and system sizes relevant to molecular dynamics. The algorithms have been demonstrated to scale to 64 processors, and we expect them to be valid out to at least 512 processors on large (1 million particle) problems.},
doi = {},
url = {https://www.osti.gov/biblio/125521}, journal = {},
number = ,
volume = ,
place = {United States},
year = {1995},
month = {12}
}

Conference:
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