Molecular dynamics for very large systems on massively parallel computers: The MPSim program
1997; Wiley; Volume: 18; Issue: 4 Linguagem: Inglês
10.1002/(sici)1096-987x(199703)18
ISSN1096-987X
AutoresKian-Tat Lim, S. Brunett, Mihail Iotov, Richard B. McClurg, Nagarajan Vaidehi, Siddharth Dasgupta, Stephen Taylor, William A. Goddard,
Tópico(s)Ion-surface interactions and analysis
ResumoJournal of Computational ChemistryVolume 18, Issue 4 p. 501-521 Molecular dynamics for very large systems on massively parallel computers: The MPSim program Kian-Tat Lim, Corresponding Author Kian-Tat Lim Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering Pasadena, California 91125Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering Pasadena, California 91125Search for more papers by this authorSharon Brunett, Sharon Brunett Scalable Concurrent Programming Laboratory, California Institute of Technology, Pasadena, California 91125Search for more papers by this authorMihail Iotov, Mihail Iotov Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering Pasadena, California 91125Search for more papers by this authorRichard B. McClurg, Richard B. McClurg Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering Pasadena, California 91125Search for more papers by this authorNagarajan Vaidehi, Nagarajan Vaidehi Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering Pasadena, California 91125Search for more papers by this authorSiddharth Dasgupta, Siddharth Dasgupta Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering Pasadena, California 91125Search for more papers by this authorStephen Taylor, Stephen Taylor Scalable Concurrent Programming Laboratory, California Institute of Technology, Pasadena, California 91125Search for more papers by this authorWilliam A. Goddard III, William A. Goddard III Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering Pasadena, California 91125Search for more papers by this author Kian-Tat Lim, Corresponding Author Kian-Tat Lim Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering Pasadena, California 91125Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering Pasadena, California 91125Search for more papers by this authorSharon Brunett, Sharon Brunett Scalable Concurrent Programming Laboratory, California Institute of Technology, Pasadena, California 91125Search for more papers by this authorMihail Iotov, Mihail Iotov Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering Pasadena, California 91125Search for more papers by this authorRichard B. McClurg, Richard B. McClurg Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering Pasadena, California 91125Search for more papers by this authorNagarajan Vaidehi, Nagarajan Vaidehi Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering Pasadena, California 91125Search for more papers by this authorSiddharth Dasgupta, Siddharth Dasgupta Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering Pasadena, California 91125Search for more papers by this authorStephen Taylor, Stephen Taylor Scalable Concurrent Programming Laboratory, California Institute of Technology, Pasadena, California 91125Search for more papers by this authorWilliam A. Goddard III, William A. Goddard III Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering Pasadena, California 91125Search for more papers by this author First published: 07 December 1998 https://doi.org/10.1002/(SICI)1096-987X(199703)18:4 3.0.CO;2-XCitations: 60AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinked InRedditWechat Abstract We describe the implementation of the cell multipole method (CMM) in a complete molecular dynamics (MD) simulation program (MPSim) for massively parallel supercomputers. Tests are made of how the program scales with size (linearly) and with number of CPUs (nearly linearly) in applications involving up to 107 particles and up to 500 CPUs. Applications include estimating the surface tension of Ar and calculating the structure of rhinovirus 14 without requiring icosahedral symmetry. © 1997 by John Wiley & Sons, Inc. Citing Literature Supporting Information This article includes Supplementary Material available from the authors upon request or via the Internet at ftp.wiley.com/public/journals/jcc/suppmat/18/501 or http://www.interscience.wiley.com/jpages/0192-8651/suppmat/v18.501.html Filename Description sm_file_AID0164_1.ps38.3 KB Supporting Information file appenda.ps [appenda.ps renamed to sm_file_AID0164_1.ps] appenda.tex10.2 KB Supporting Information file appenda.tex Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article. Volume18, Issue4March 1997Pages 501-521 RelatedInformation
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