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化学学报
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化学学报 ›› 2004, Vol. 62 ›› Issue (21): 2131-2135. 上一篇    下一篇

研究通讯

MRCI程序的并行化

索兵1, 翟高红2, 王育彬1, 文振翼1,2, 胡向前3, 黎乐民3   

  1. 1. 西北大学, 现代物理所, 西安, 710069;
    2. 西北大学, 化学系, 西安, 710069;
    3. 北京大学化学与分子工程学院, 稀土材料化学及应用国家重点实验室, 北京, 100871
  • 投稿日期:2004-03-03 修回日期:2004-07-27 发布日期:2014-02-17
  • 通讯作者: wzy@nwu.edu.cn
  • 作者简介:文振翼,E-mail:wzy@nwu.edu.cn
  • 基金资助:
    国家自然科学基金(No.20073032)和北京大学稀土材料化学及应用国家重点实验室资助项目.

Parallelization of MRCI Program

SUO Bing1, ZHAI Gao-Hong2, WANG Yu-Bin1, WEN Zhen-Yi1,2, HU Xiang-Qian3, LI Le-Min3   

  1. 1. Institute of Modern Physics, Xi'an 710069;
    2. Department of Chemistry, Northwest University, Xi'an 710069;
    3. State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871
  • Received:2004-03-03 Revised:2004-07-27 Published:2014-02-17

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472

被引次数

4

设计了基于空穴-粒子对称的并行化组态相互作用程序,并在一个有12个结点的计算机集群上测试了程序的运行.测试表明,程序的并行化基本上达到了预期的结果,8个结点的加速比达到6.33,在12个结点上成功地完成了5.8亿自旋匹配组态的超大规模MRCI计算.

关键词: 并行化程序, 空穴-粒子对称, MRCI

The MRCI program based on hole particle symmetry has been parallelized and tested on a IA cluster consisting of 12 nodes. It shows that the parallel implementation of the program is successive, a speedup 6.33 performed on 8 nodes was obtained, and a very large MRCI calculation with 5.8×108 CSF has been carried out on 12 nodes.

Key words: parallelization, hole-particle symmetry, MRCI