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

页码：255 / 263

页数：9

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