Two-level parallelization of Ehrenfest force calculations in ab initio molecular dynamics simulation

被引：0
|
作者：
Li, Hongjian [1 ,2 ]
Sun, Shixin [1 ]
Tang, Hong [2 ]
Dou, Yusheng [2 ,3 ]
Lo, Glenn V. [3 ]
机构：
[1] Univ Elect Sci & Technol China, Dept Comp Sci & Engn, Chengdu 610054, Peoples R China
[2] Chongqing Univ Posts & Telecommun, Inst High Performance Comp & Applicat, Chongqing 400065, Peoples R China
[3] Nicholls State Univ, Dept Phys Sci, Thibodaux, LA 70310 USA
来源：
CLUSTER COMPUTING-THE JOURNAL OF NETWORKS SOFTWARE TOOLS AND APPLICATIONS | 2012年 / 15卷 / 03期
基金：
中国国家自然科学基金;
关键词：
Two-level parallelism; SMP cluster; Ehrenfest; Force calculation;
D O I：
10.1007/s10586-012-0217-8
中图分类号：
TP [自动化技术、计算机技术];
学科分类号：
0812 ;
摘要：
A two-level parallel code for Ehrenfest force calculations in ab initio molecular dynamics simulations was developed for a shared memory multiprocessor cluster. Coarse-grain parallelism was implemented by atomic decomposition and a fine-grained parallelism was exploited to perform matrix multiplications. This two-level parallelism efficiently enhances the speed of computations.
引用
收藏
页码：255 / 263
页数：9
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