计算机科学与探索2017，Vol.11Issue(3)：355-364,10.DOI:10.3778/j.issn.1673-9418.1512050
材料微观结构演化大规模分子动力学软件比较
Comparison of Large-Scale Molecular Dynamics Software for Materials Microstuc-ture Evolution
摘要
Abstract
Molecular dynamics simulation is an important tool for studying materials microstructure evolution under radiation effects. This paper introduces four kinds of mainstream large-scale molecular dynamics open source software for materials computing, LAMMPS, Ls1-MarDyn, IMD and CoMD, and compares and analyzes data structures, com-putational methods, parallel decomposition methods and atomic storage, etc. By the design examples, this paper testscomputational efficiency, parallel performance and memory usage. A new idea of less memory-used data structure de-sign for the single crystal is prepared for the simulation characteristics of metal materials evolution under irradiation defects. It provides the basis for subsequent research to realize large temporal and spatial scale molecular dynamics simulation.关键词
分子动力学模拟/数据结构/材料辐照损伤Key words
molecular dynamics/data structure/material irradiation damage分类
信息技术与安全科学引用本文复制引用
聂宁明,胡长军,张云泉,贺新福,张博尧,李士刚..材料微观结构演化大规模分子动力学软件比较[J].计算机科学与探索,2017,11(3):355-364,10.基金项目
The National Natural Science Foundation of China under Grant No. 61303050 (国家自然科学基金) （国家自然科学基金）
the High Technology Research and Development Program of China under Grant No. 2015AA01A303 (国家高技术研究发展计划(863计划)) （国家高技术研究发展计划(863计划）
the Program of Youth Innovation Promotion Association, Chinese Academy of Sciences under Grant No. 2015375 (中国科学院青年创新促进会项目) （中国科学院青年创新促进会项目）
the Informationization Project of Chinese Academy of Sciences under Grant No. XXH2503-02 (中国科学院信息化专项). （中国科学院信息化专项）
