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

Authors:
Hongjian Li;Shixin Sun;Hong Tang;Yusheng Dou;Glenn V. Lo
Affiliations:
Department of Computer Science and Engineering, University of Electronic Science and Technology of China, Chengdu, China 610054 and Institute of High Performance Computing and Application, Chongqi ...;Department of Computer Science and Engineering, University of Electronic Science and Technology of China, Chengdu, China 610054;Institute of High Performance Computing and Application, Chongqing University of Posts and Telecommunications, Chongqing, China 400065;Institute of High Performance Computing and Application, Chongqing University of Posts and Telecommunications, Chongqing, China 400065 and Department of Physical Sciences, Nicholls State Universit ...;Department of Physical Sciences, Nicholls State University, Thibodaux, USA 70310
Venue:
Cluster Computing
Year:
2012

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Abstract

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.