Development of Research in Large-scale Molecular Dynamics
Algorithm for Nano-engineering

TANG Yulan¹  HU Shi¹  WANG Dongxu¹  ZHAO Jianwei¹  LIANG Yingchun²  DONG Shen²

(1. College of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093;
2. School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150009)

Abstract: The researches on nano-engineering by the molecular dynamics simulation method are reviewed, such as nano-indentation, nano-tensile, nano-cutting and nano-grinding of single-crystalline, nano-indentation of amorphous materials and plastic deformation of polycrystalline. Serial algorithm which improves performance on one computer and paralleled algorithm which enhances the simulation scale of the system by running on multi-CPUs are introduced. The former includes Verlet table, Cell-Linked list, Verlet cell-linked list and Tabulated potential method and the latter includes atom decomposition, force decomposition and spatial decomposition. The present researches on serial algorithms and paralleled algorithms are reviewed too. Finally, it is pointed out that the present scale of molecular dynamics simulation still can not fulfill great demands from scientific research and simulation algorithms is urgent to make essential breakout.

Key words: Algorithms of molecular dynamics simulation  Nano-engineering  Serial algorithm  Parallel algorithm

CLC No: TP301.6

江苏省自然科学基金(BK2005413)、中国博士后科学基金(2005037718)和江苏省博士后科研计划资助项目. Received 20070313, received in revised form 20070925