Gpu implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations
文献类型：期刊论文
| 作者 | Jia, Weile1,2; Wang, Jue1; Chi, Xuebin1; Wang, Lin-Wang3 |
| 刊名 | Computer physics communications
 |
| 出版日期 | 2017-02-01 |
| 卷号 | 211页码:8-15 |
| 关键词 | Electronic structure calculations Ls3df Gpu |
| ISSN号 | 0010-4655 |
| DOI | 10.1016/j.cpc.2016.07.003 |
| 通讯作者 | Wang, lin-wang(lwwang@lbl.gov) |
| 英文摘要 | Ls3df, namely linear scaling three-dimensional fragment method, is an efficient linear scaling ab initio total energy electronic structure calculation code based on a divide-and-conquer strategy. in this paper, we present our gpu implementation of the ls3df code. our test results show that the gpu code can calculate systems with about ten thousand atoms fully self-consistently in the order of 10 min using thousands of computing nodes. this makes the electronic structure calculations of 10,000-atom nanosystems routine work. this speed is 4.5-6 times faster than the cpu calculations using the same nuinber of nodes on the titan machine in the oak ridge leadership computing facility (olcf). such speedup is achieved by (a) carefully re-designing of the computationally heavy kernels; (b) redesign of the communication pattern for heterogeneous supercomputers. (c) 2016 elsevier b.v. all rights reserved. |
| WOS关键词 | MOLECULAR-DYNAMICS |
| 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:000390181300003 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374192 |
| 专题 | 计算机网络信息中心 |
| 通讯作者 | Wang, Lin-Wang |
| 作者单位 | 1.Chinese Acad Sci, Supercomp Ctr, Comp Network Informat Ctr, Beijing, Peoples R China 2.Univ Chinese Acad Sci, Beijing, Peoples R China 3.Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA USA |
| 推荐引用方式 GB/T 7714 | Jia, Weile,Wang, Jue,Chi, Xuebin,et al. Gpu implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations[J]. Computer physics communications,2017,211:8-15. |
| APA | Jia, Weile,Wang, Jue,Chi, Xuebin,&Wang, Lin-Wang.(2017).Gpu implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations.Computer physics communications,211,8-15. |
| MLA | Jia, Weile,et al."Gpu implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations".Computer physics communications 211(2017):8-15. |
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