The Parallel Performance Optimization of The MS-CG Method
文献类型：会议论文
| 作者 | Wang, T; Xu, J; Wang, YT ; Cao, WD; He, BJ
|
| 出版日期 | 2018 |
| 会议日期 | FEB 08-10, 2018 |
| 会议地点 | Kuantan, MALAYSIA |
| 关键词 | MOLECULAR-DYNAMICS |
| DOI | 10.1145/3185089.3185129 |
| 页码 | 72-76 |
| 英文摘要 | Compared to all-atom molecular dynamics simulation, coarse-grained molecular dynamics simulation can simplify the molecular model, reduce the degrees of freedom and the calculation of interaction potentials, and improve the simulation scale and computation speed. The computational efficiency of the Multi-Scale Coarse-Graining (MS-CG) method is improved by parallel file reading, optimizing the equation solving algorithm, and the software interface is designed to integrate coarse-graining modeling process for user convenience. The experimental results show that the testing of parallel file reading can expanded to 120 or 240 cores for two different CG strategies on the Tianhe-2 supercomputer. Compared with single processor, the parallel file reading speeds up 54 and 72 times, and the parallel conjugate gradient algorithm speeds up 61 and 124 times respectively. |
| 会议录 | PROCEEDINGS OF 2018 7TH INTERNATIONAL CONFERENCE ON SOFTWARE AND COMPUTER APPLICATIONS (ICSCA 2018)
 |
| 会议录出版者 | ASSOC COMPUTING MACHINERY |
| 会议录出版地 | NEW YORK |
| 语种 | 英语 |
| URL标识 | 查看原文 |
| WOS研究方向 | Computer Science |
| ISBN号 | 978-1-4503-5414-1 |
| 源URL | [http://ir.itp.ac.cn/handle/311006/23551]  |
| 专题 | SCI会议论文 |
| 作者单位 | 1.Chinese Acad Sci, Inst Theoret Phys, Beijing, Peoples R China 2.Chinese Acad Sci, Inst Software, Beijing, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, T,Xu, J,Wang, YT,et al. The Parallel Performance Optimization of The MS-CG Method[C]. 见:. Kuantan, MALAYSIA. FEB 08-10, 2018. |
入库方式： OAI收割
来源：理论物理研究所
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