物理化学学报 >> 2011, Vol. 27 >> Issue (09): 2019-2026.doi: 10.3866/PKU.WHXB20110830

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GPU引发的计算化学革命

鲍建樟1, 丰鑫田2, 于建国2   

  1. 1. 北京师范大学管理学院系统科学系, 北京 100875;
    2. 北京师范大学化学学院, 北京 100875
  • 收稿日期:2011-04-15 修回日期:2011-06-09 发布日期:2011-08-26
  • 通讯作者: 于建国 E-mail:jianguo_yu@bnu.edu.cn
  • 基金资助:

    国家自然科学基金(20733002, 20873008, 21073014)资助项目

GPU Triggered Revolution in Computational Chemistry

BAO Jian-Zhang1, FENG Xin-Tian2, YU Jian-Guo2   

  1. 1. Department of Systems Science, School of Management, Beijing Normal University, Beijing 100875, P. R. China;
    2. College of Chemistry, Beijing Normal University, Beijing 100875, P. R. China
  • Received:2011-04-15 Revised:2011-06-09 Published:2011-08-26
  • Contact: YU Jian-Guo E-mail:jianguo_yu@bnu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20733002, 20873008, 21073014).

摘要: 综述了图形处理器(GPU)在计算化学中的应用和进展. 首先简单介绍了GPU在科学计算中应用的发展, 然后分别详细讲述了迄今几个使用GPU和CUDA(compute unified device architecture, 显卡厂商Nvidia推出的计算平台)开发工具设计的量子化学计算和分子动力学(MD)模拟的算法和程序, 尤其对目前唯一完全使用GPU技术开发的量子化学计算软件TeraChem做了完备的介绍, 包括算法、实现的细节和程序目前的功能.此外, 本文还对GPU在计算化学上将会发挥的作用做出了极为乐观的展望.

关键词: GPU, CUDA, 计算化学, 分子动力学, TeraChem

Abstract: Over the last 3 years, the use of graphics processing units (GPU) in general purpose computing has been increasing because of the development of GPU hardware and programming tools such as CUDA (compute unified device architecture). Here, we summarize the progress in algorithms and the corresponding software with regard to computational chemistry using GPU including quantum chemistry and molecular dynamics simulations in detail. We introduce and explore the newly developed TeraChem program, which is unique quantum chemical software and we discuss the algorithms, implementations, and functionality of the program. Finally, we give an optimistic outlook for the use of GPU in computational chemistry.

Key words: GPU, CUDA, Computational chemistry, Molecular dynamics, TeraChem

MSC2000: 

  • O641