Knowledge Management System of Institute of Theoretical Physics, CAS
| The Parallel Performance Optimization of The MS-CG Method | |
Wang, T; Xu, J; Wang, YT ; Cao, WD; He, BJ
| |
| 2018 | |
| Conference Name | 7th International Conference on Software and Computer Applications (ICSCA) |
| Source Publication | PROCEEDINGS OF 2018 7TH INTERNATIONAL CONFERENCE ON SOFTWARE AND COMPUTER APPLICATIONS (ICSCA 2018) |
| Pages | 72-76 |
| Conference Date | FEB 08-10, 2018 |
| Conference Place | Kuantan, MALAYSIA |
| Publication Place | NEW YORK |
| Publisher | ASSOC COMPUTING MACHINERY |
| ISBN | 978-1-4503-5414-1 |
| Abstract | 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. |
| Keyword | MOLECULAR-DYNAMICS |
| DOI | 10.1145/3185089.3185129 |
| URL | 查看原文 |
| Indexed By | CPCI |
| Language | 英语 |
| WOS Research Area | Computer Science |
| WOS Subject | Computer Science, Software Engineering ; Computer Science, Theory & Methods |
| Citation statistics | |
| Document Type | 会议论文 |
| Identifier | http://ir.itp.ac.cn/handle/311006/23551 |
| Collection | SCI会议论文 |
| Affiliation | 1.Chinese Acad Sci, Inst Software, Beijing, Peoples R China 2.Chinese Acad Sci, Inst Theoret Phys, Beijing, Peoples R China |
| Recommended Citation GB/T 7714 | Wang, T,Xu, J,Wang, YT,et al. The Parallel Performance Optimization of The MS-CG Method[C]. NEW YORK:ASSOC COMPUTING MACHINERY,2018:72-76. |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| The parallel perform（516KB） | 会议论文 | 开放获取 | CC BY-NC-SA | Application Full Text | ||
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