Accelerating modified Shepard interpolated potential energy calculations using graphics processing units
文献类型：期刊论文
| 作者 | Fu, Hong; Zheng, Limin; Yang, Minghui |
| 刊名 | COMPUTER PHYSICS COMMUNICATIONS
 |
| 出版日期 | 2013-04-01 |
| 卷号 | 184期号:4页码:1150-1154 |
| 关键词 | Graphics processing unit acceleration Chemical reactive dynamics Potential energy surface Modified Shepard interpolation scheme |
| 英文摘要 | The potential energy surfaces constructed with the modified Shepard interpolation scheme have been widely used in studies of chemical reaction dynamics. However, computational costs of interpolation increase rapidly with the size of the system and the number of data points needed to achieve a given accuracy. In this work, we present a naive Graphics Processing Unit (GPU)-accelerated algorithm for modified Shepard interpolated potential energy calculations and its implementation with the PGI CUDA Fortran language. The benchmark tests on a NVIDIA Tesla C2050 using four interpolated potential energy surfaces (one for H + H2O <-> H-2 +OH, two for H + NH3 <-> H-2 + NH2 and one for H CH4 <-> H2CH3) demonstrated a speedup of 50-fold over the original CPU implementation on an Intel E5620 processor and the speedup increases with the system size and the number of data points. This work presents a promising GPU application in the field of chemical reaction dynamics. (C) 2012 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] | MOLECULAR-DYNAMICS SIMULATIONS ; QUANTUM-CHEMISTRY CALCULATIONS ; MONTE-CARLO ; SURFACES ; IMPLEMENTATION ; ABSTRACTION ; PRECISION ; EXCHANGE ; ACCURATE ; GPUS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000315974100007 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/1022]  |
| 专题 | 武汉物理与数学研究所_理论与交叉研究部 |
| 作者单位 | Chinese Acad Sci, Key Lab Magnet Resonance Biol Syst, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance,Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Fu, Hong,Zheng, Limin,Yang, Minghui. Accelerating modified Shepard interpolated potential energy calculations using graphics processing units[J]. COMPUTER PHYSICS COMMUNICATIONS,2013,184(4):1150-1154. |
| APA | Fu, Hong,Zheng, Limin,&Yang, Minghui.(2013).Accelerating modified Shepard interpolated potential energy calculations using graphics processing units.COMPUTER PHYSICS COMMUNICATIONS,184(4),1150-1154. |
| MLA | Fu, Hong,et al."Accelerating modified Shepard interpolated potential energy calculations using graphics processing units".COMPUTER PHYSICS COMMUNICATIONS 184.4(2013):1150-1154. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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