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Efficient GPU-accelerated molecular dynamics simulation of solid covalent crystals
Hou, Chaofeng; Xu, Ji; Wang, Peng; Huang, Wenlai; Wang, Xiaowei
2013-05-01
Source PublicationCOMPUTER PHYSICS COMMUNICATIONS
Volume184Issue:5Pages:1364-1371
AbstractDifferent from previous molecular dynamics (MD) simulation with pair potentials and many-body potentials, an efficient and highly scalable algorithm for GPU-accelerated MD simulation of solid covalent crystals is described in detail in this paper using sophisticated many-body potentials, such as Tersoff potentials for silicon crystals. The algorithm has effectively taken advantage of the reordering and sorting of atoms and the hierarchical memory of a GPU. The final results indicate that, about 30.5% of the peak performance of a single GPU can be achieved with a speedup of about 650 over a contemporary CPU core, and more than 15 million atoms can be processed by a single GPU with a speed of around 2 ns/day. Furthermore, the proposed algorithm is scalable and transferable, which can be applied to other many-body interactions and related large-scale parallel computation. (C) 2013 Elsevier B.V. All rights reserved.
KeywordGraphics Processing Unit Molecular Dynamics Simulation Many-body Covalent Crystal Reordering Performance
SubtypeArticle
WOS HeadingsScience & Technology ; Technology ; Physical Sciences
Indexed BySCI
Language英语
WOS KeywordGRAPHICS PROCESSING UNITS ; INTERATOMIC POTENTIALS ; SILICON ; SYSTEMS ; CUDA
WOS Research AreaComputer Science ; Physics
WOS SubjectComputer Science, Interdisciplinary Applications ; Physics, Mathematical
WOS IDWOS:000317455500002
Citation statistics
Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/13699
Collection研究所(批量导入)
AffiliationChinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Hou, Chaofeng,Xu, Ji,Wang, Peng,et al. Efficient GPU-accelerated molecular dynamics simulation of solid covalent crystals[J]. COMPUTER PHYSICS COMMUNICATIONS,2013,184(5):1364-1371.
APA Hou, Chaofeng,Xu, Ji,Wang, Peng,Huang, Wenlai,&Wang, Xiaowei.(2013).Efficient GPU-accelerated molecular dynamics simulation of solid covalent crystals.COMPUTER PHYSICS COMMUNICATIONS,184(5),1364-1371.
MLA Hou, Chaofeng,et al."Efficient GPU-accelerated molecular dynamics simulation of solid covalent crystals".COMPUTER PHYSICS COMMUNICATIONS 184.5(2013):1364-1371.
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