A method to accelerate GROMACS in offload mode on tianhe-2 supercomputer
文献类型：会议论文
| 作者 | Wang, Haiqiang1; Peng, Shaoliang1; Zhu, Xiaoqian1; Wu, Chengkun1; Liu, Xin1; Chen, Qian1; Zhu, Weiliang2 ; Wang, Jinan2; Yang, Huaiyu2
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| 出版日期 | 2015-07-07 |
| DOI | 10.1109/CCGrid.2015.65 |
| 页码 | 781-784 |
| 英文摘要 | Molecular Dynamics(MD) is a computer simulation of physical movements of atoms and molecules in the context of N-body simulation, and is an important part of pharmaceutical industry. GROMACS, which is the most popular software for MD, could not perform satisfactorily with large-scale for the limit of computing resources. In this paper, we proposed a method to accelerate GROMACS with offload mode. In this mode, GROMACS could be arranged efficiently with CPU and the Intel® Xeon PhiTM Many Integrated Core (MIC) coprocessors at the same time, making the full use of Tianhe-2 supercomputer resources. To promote the efficiency of GROMACS, we proposed a series of methods, such as synchronization, data reassemble and array reuse. As we known, we are the first to accelerate GROMACS in offload mode on MIC. |
| 会议录 | Proceedings - 2015 IEEE/ACM 15th International Symposium on Cluster, Cloud, and Grid Computing, CCGrid 2015
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| 会议录出版者 | Institute of Electrical and Electronics Engineers Inc. |
| 文献子类 | Proceedings Paper |
| 语种 | 英语 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/266845]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Peng, Shaoliang |
| 作者单位 | 1.School of Computer Science, National University of Defense Technology, Changsha, China; 2.Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China |
| 推荐引用方式 GB/T 7714 | Wang, Haiqiang,Peng, Shaoliang,Zhu, Xiaoqian,et al. A method to accelerate GROMACS in offload mode on tianhe-2 supercomputer[C]. 见:. |
入库方式： OAI收割
来源：上海药物研究所
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