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

被引：0
|
作者：
Hongjian Li
Shixin Sun
Hong Tang
Yusheng Dou
Glenn V. Lo
机构：
[1] University of Electronic Science and Technology of China,Department of Computer Science and Engineering
[2] Chongqing University of Posts and Telecommunications,Institute of High Performance Computing and Application
[3] Nicholls State University,Department of Physical Sciences
来源：
Cluster Computing | 2012年 / 15卷
关键词：
Two-level parallelism; SMP cluster; Ehrenfest; Force calculation;
D O I：
暂无
中图分类号：
学科分类号：
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.
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收藏
页码：255 / 263
页数：8
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