期刊
JOURNAL OF COMPUTATIONAL PHYSICS
卷 227, 期 10, 页码 5342-5359出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcp.2008.01.047
关键词
graphics processing unit; GPU; NVIDIA; CUDA; molecular dynamics; polymer systems
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.
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