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Replicated data and domain decomposition molecular dynamics techniques for simulation of anisotropic potentials

1997; Wiley; Volume: 18; Issue: 4 Linguagem: Inglês

10.1002/(sici)1096-987x(199703)18

1096-987X

Mark R. Wilson, Michael P. Allen, Mark Warren, Alain Sauron, William R. Smith,

Advanced Numerical Methods in Computational Mathematics

Journal of Computational ChemistryVolume 18, Issue 4 p. 478-488 Replicated data and domain decomposition molecular dynamics techniques for simulation of anisotropic potentials Mark R. Wilson, Corresponding Author Mark R. Wilson Department of Chemistry, University of Durham, South Road, Durham, DH1 3LE, UKDepartment of Chemistry, University of Durham, South Road, Durham, DH1 3LE, UKSearch for more papers by this authorMichael P. Allen, Michael P. Allen H. H. Wills Physics Laboratory, Bristol, UKSearch for more papers by this authorMark A. Warren, Mark A. Warren H. H. Wills Physics Laboratory, Bristol, UKSearch for more papers by this authorAlain Sauron, Alain Sauron Sheffield Hallam University, Sheffield, UKSearch for more papers by this authorWilliam Smith, William Smith Daresbury Laboratory, Warrington, UKSearch for more papers by this author Mark R. Wilson, Corresponding Author Mark R. Wilson Department of Chemistry, University of Durham, South Road, Durham, DH1 3LE, UKDepartment of Chemistry, University of Durham, South Road, Durham, DH1 3LE, UKSearch for more papers by this authorMichael P. Allen, Michael P. Allen H. H. Wills Physics Laboratory, Bristol, UKSearch for more papers by this authorMark A. Warren, Mark A. Warren H. H. Wills Physics Laboratory, Bristol, UKSearch for more papers by this authorAlain Sauron, Alain Sauron Sheffield Hallam University, Sheffield, UKSearch for more papers by this authorWilliam Smith, William Smith Daresbury Laboratory, Warrington, UKSearch 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-QCitations: 46AboutPDF 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 onFacebookTwitterLinkedInRedditWechat Abstract The implementation of parallel molecular dynamics techniques is discussed in the context of the simulation of single-site anisotropic potentials. We describe the use of both replicated data and domain decomposition approaches to molecular dynamics and present results for systems of up to 65536 Gay-Berne molecules on a range of parallel computers (Transtech i860/XP Paramid, Intel iPSC/860 Hypercube, Cray T3D). We find that excellent parallel speed-ups are possible for both techniques, with the domain decomposition method found to be the most efficient for the largest systems studied. © 1997 by John Wiley & Sons, Inc. Citing Literature Volume18, Issue4March 1997Pages 478-488 RelatedInformation