• CN：11-2187/TH
  • ISSN：0577-6686
机械工程学报

›› 2008, Vol. 44 ›› Issue (2): 108-112.

• 论文 • 上一篇    下一篇

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单晶硅磨削过程分子动力学仿真并行算法

郭晓光;郭东明;康仁科;金洙吉   

  1. 大连理工大学精密与特种加工教育部重点实验室
  • 发布日期:2008-02-15

Parallel Algorithm in Molecular Dynamics Simulation Based on Monocrystal Silicon Grinding

GUO Xiaoguang;GUO Dongming;KANG Renke;JIN Zhuji   

  1. Key Laboratory for Precision & Non-traditional Machining of Ministry of Education, Dalian University of Technology
  • Published:2008-02-15

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摘要： 建立单晶硅超精密磨削过程的三维分子动力学仿真模型，分析分子动力学仿真串行程序特点和并行仿真的可行性，提出基于区域二次划分的分子动力学仿真并行算法。编制并行仿真程序，进行分子动力学仿真，从瞬间原子位置图方面分析单晶硅超精密磨削过程的加工机理。将并行仿真结果与串行程序仿真结果进行对比分析，从瞬间原子位置图和系统能量方面验证并行程序结果的正确性，在仿真规模和计算时间方面并行程序有很大优势，从而说明并行仿真程序是有效的，可以应用在不同原子规模的分子动力学仿真计算中。

关键词: 并行算法, 分子动力学仿真, 区域分解

Abstract: A 3D grinding molecular dynamics (MD) simulation model of monocrystal silicon is established. The characteristics of MD serial program and the feasibility of parallel simulation are presented. An MD simulation parallel algorithm in which the domain is decomposed twice is developed. Parallel program is made and executed. From the viewpoint of the instantaneous distribution of atoms, the mechanism of monocrystal silicon grinding process is analyzed. In addition, through the comparison of the results between the serial and the parallel simulations, it is proved that the results of the parallel simulation is reliable. From the viewpoint of simulation size and computation time, the parallel program has great advantage over the serial program. In conclusion, the parallel program is effective and can be used in MD simulations of the system with different sizes.

Key words: Domain decomposition, Molecular dynamics simulation, Parallel algorithm

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