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, Parallel algorithm, Serial algorithm