Crystal md: the massively parallel molecular dynamics software for metal with bcc structure
文献类型：期刊论文
| 作者 | Hu Changjun1; Bai He1; He Xinfu2; Zhang Boyao3,4; Nie Ningming3; Wang Xianmeng1; Ren Yingwen1 |
| 刊名 | Computer physics communications
 |
| 出版日期 | 2017-02-01 |
| 卷号 | 211页码:73-78 |
| 关键词 | Irradiation environment Molecular dynamics Data structure High-performance computing |
| ISSN号 | 0010-4655 |
| DOI | 10.1016/j.cpc.2016.07.011 |
| 通讯作者 | Bai he(baihe@xs.ustb.edu.cn) |
| 英文摘要 | Material irradiation effect is one of the most important keys to use nuclear power. however, the lack of high-throughput irradiation facility and knowledge of evolution process, lead to little understanding of the addressed issues. with the help of high-performance computing, we could make a further understanding of micro-level-material. in this paper, a new data structure is proposed for the massively parallel simulation of the evolution of metal materials under irradiation environment. based on the proposed data structure, we developed the new molecular dynamics software named crystal md. the simulation with crystal md achieved over 90% parallel efficiency in test cases, and it takes more than 25% less memory on multi-core clusters than lammps and imd, which are two popular molecular dynamics simulation software. using crystal md, a two trillion particles simulation has been performed on tianhe-2 cluster. (c) 2016 elsevier b.v. all rights reserved. |
| WOS研究方向 | Computer Science ; Physics |
| WOS类目 | Computer Science, Interdisciplinary Applications ; Physics, Mathematical |
| 语种 | 英语 |
| WOS记录号 | WOS:000390181300011 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374196 |
| 专题 | 计算机网络信息中心 |
| 通讯作者 | Bai He |
| 作者单位 | 1.Univ Sci & Technol Beijing, Beijing 100083, Peoples R China 2.China Inst Atom Energy, Beijing, Peoples R China 3.Chinese Acad Sci, Supercomp Ctr, Comp Network Informat Ctr, Beijing, Peoples R China 4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Hu Changjun,Bai He,He Xinfu,et al. Crystal md: the massively parallel molecular dynamics software for metal with bcc structure[J]. Computer physics communications,2017,211:73-78. |
| APA | Hu Changjun.,Bai He.,He Xinfu.,Zhang Boyao.,Nie Ningming.,...&Ren Yingwen.(2017).Crystal md: the massively parallel molecular dynamics software for metal with bcc structure.Computer physics communications,211,73-78. |
| MLA | Hu Changjun,et al."Crystal md: the massively parallel molecular dynamics software for metal with bcc structure".Computer physics communications 211(2017):73-78. |
入库方式： iSwitch采集
来源：计算机网络信息中心
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。