Efficient GPU-accelerated molecular dynamics simulation of solid covalent crystals
文献类型：期刊论文
| 作者 | Hou, Chaofeng; Xu, Ji; Wang, Peng; Huang, Wenlai; Wang, Xiaowei |
| 刊名 | COMPUTER PHYSICS COMMUNICATIONS
 |
| 出版日期 | 2013-05-01 |
| 卷号 | 184期号:5页码:1364-1371 |
| 关键词 | Graphics processing unit Molecular dynamics simulation Many-body Covalent crystal Reordering Performance |
| 英文摘要 | Different from previous molecular dynamics (MD) simulation with pair potentials and many-body potentials, an efficient and highly scalable algorithm for GPU-accelerated MD simulation of solid covalent crystals is described in detail in this paper using sophisticated many-body potentials, such as Tersoff potentials for silicon crystals. The algorithm has effectively taken advantage of the reordering and sorting of atoms and the hierarchical memory of a GPU. The final results indicate that, about 30.5% of the peak performance of a single GPU can be achieved with a speedup of about 650 over a contemporary CPU core, and more than 15 million atoms can be processed by a single GPU with a speed of around 2 ns/day. Furthermore, the proposed algorithm is scalable and transferable, which can be applied to other many-body interactions and related large-scale parallel computation. (C) 2013 Elsevier B.V. All rights reserved. |
| WOS标题词 | Science & Technology ; Technology ; Physical Sciences |
| 类目[WOS] | Computer Science, Interdisciplinary Applications ; Physics, Mathematical |
| 研究领域[WOS] | Computer Science ; Physics |
| 关键词[WOS] | GRAPHICS PROCESSING UNITS ; INTERATOMIC POTENTIALS ; SILICON ; SYSTEMS ; CUDA |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000317455500002 |
| 公开日期 | 2015-05-27 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/13699]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Hou, Chaofeng,Xu, Ji,Wang, Peng,et al. Efficient GPU-accelerated molecular dynamics simulation of solid covalent crystals[J]. COMPUTER PHYSICS COMMUNICATIONS,2013,184(5):1364-1371. |
| APA | Hou, Chaofeng,Xu, Ji,Wang, Peng,Huang, Wenlai,&Wang, Xiaowei.(2013).Efficient GPU-accelerated molecular dynamics simulation of solid covalent crystals.COMPUTER PHYSICS COMMUNICATIONS,184(5),1364-1371. |
| MLA | Hou, Chaofeng,et al."Efficient GPU-accelerated molecular dynamics simulation of solid covalent crystals".COMPUTER PHYSICS COMMUNICATIONS 184.5(2013):1364-1371. |
入库方式： OAI收割
来源：过程工程研究所
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