General purpose molecular dynamics simulations fully implemented on graphics processing units
General purpose molecular dynamics simulations fully implemented on graphics processing units
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DOI：
10.1016/j.jcp.2008.01.047
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发表时间：
2008-05-01
影响因子：
4.1
通讯作者：
Travesset, A.
中科院分区：
文献类型：
--
作者：
Anderson, Joshua A.;Lorenz, Chris D.;Travesset, A.
图形处理单元（GPU）最初是为在计算机游戏中渲染实时效果而开发的，现在为科学应用提供了前所未有的计算能力。在本文中，我们开发了一个通用的分子动力学代码，完全在一个单一的GPU上运行。结果表明，我们的GPU实现提供了相当于快速30处理器核心的分布式内存集群的性能。我们的研究结果表明，GPU已经提供了一个廉价的替代这种集群，并讨论了对未来的影响。(C)2008年爱思唯尔公司All rights reserved.
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.