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General purpose molecular dynamics simulations fully implemented on graphics processing units

TitleGeneral purpose molecular dynamics simulations fully implemented on graphics processing units
Publication TypeJournal Article
Year of Publication2008
AuthorsAnderson JA, Lorenz CD, Travesset A
Journal TitleJournal of Computational Physics
Volume227
Pages5342-5359
Date PublishedMay
Type of ArticleArticle
ISBN Number0021-9991
Accession NumberISI:000255447000027
KeywordsALGORITHM, CUDA, GPU, graphics processing unit, molecular dynamics, NVIDIA, polymer systems
Abstract

Graphics processing units (GPUs), originally developed for rendering real-time effects in computer games, now provide unprecedented computational power for scientific applications. In this paper, we develop a general purpose molecular dynamics code that runs entirely on a single GPU. It is shown that our GPU implementation provides a performance equivalent to that of fast 30 processor core distributed memory cluster. Our results show that GPUs already provide an inexpensive alternative to such clusters and discuss implications for the future. (C) 2008 Elsevier Inc. All rights reserved.
DOI10.1016/j.jcp.2008.01.047
Alternate JournalJ. Comput. Phys.