General purpose molecular dynamics simulations fully implemented on graphics processing units

被引：1213

作者：

Anderson, Joshua A. ^{[1
,2
]}

Lorenz, Chris D. ^{[3
]}

Travesset, A. ^{[1
,2
]}

机构：

[1] Iowa State Univ, Ames Lab, Ames, IA 50011 USA

[2] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA

[3] Kings Coll London, Div Engn, Mat Res Grp, London WC2R 2LS, England

来源：

JOURNAL OF COMPUTATIONAL PHYSICS | 2008年 / 227卷 / 10期

基金：

美国国家科学基金会;

关键词：

graphics processing unit; GPU; NVIDIA; CUDA; molecular dynamics; polymer systems;

D O I：

10.1016/j.jcp.2008.01.047

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

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.

引用

页码：5342 / 5359

页数：18

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