并行化光滑分子动力学方法及其与分子动力学的耦合

提出光滑分子动力学方法(SMD)的并行化计算方法,编制光滑分子动力学以及光滑分子动力学-分子动力学(SMD-MD)耦合的并行程序,并分析铜纳米单晶的单向拉伸和带裂纹板的拉伸问题.光滑分子动力学在分子动力学基础上引入背景网格,在背景网格点上求解运动方程,由此将控制MD临界时间步长的因素化为背景网格单元尺寸,扩大可用的时间积分步长,缩短总计算时间.通过单晶拉伸和带裂纹板拉伸等较大规模问题的计算,验证方法的正确性.与传统分子动力学相比,SMD和SMD-MD耦合方法可以节约计算时间.

Parallel Smoothed Molecular Dynamics Method and Coupling with Molecular Dynamics

A parallel smoothed molecular dynamics(SMD) method is proposed.Parallel programs with SMD and SMD-MD coupling are developed for loading problems of a plate with a crack and a nano single crystal copper beam subjected to remote tensile.With traditional molecular dynamics,smoothed molecular dynamics method introduces fixed background mesh and solves motion equations.Critical time step in SMD is controlled by background grid size and could be enlarged to save simulation time.Results are in agreement with those of traditional molecular dynamics.Compared with traditional MD simulation,SMD and SMD-MD coupling methods save computing time.