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A NOVEL MODE AND ITS VERIFICATION OF PARALLEL MOLECULAR DYNAMICS SIMULATION WITH THE COUPLING OF GPU AND CPU
Alternative TitleInt. J. Mod. Phys. C
Hou, Chaofeng; Ge, Wei
2012-02-01
Source PublicationINTERNATIONAL JOURNAL OF MODERN PHYSICS C
ISSN0129-1831
Volume23Issue:2Pages:1250015
AbstractGraphics processing unit (GPU) is becoming a powerful computational tool in scientific and engineering fields. In this paper, for the purpose of the full employment of computing capability, a novel mode for parallel molecular dynamics (MD) simulation is presented and implemented on basis of multiple GPUs and hybrids with central processing units (CPUs). Taking into account the interactions between CPUs, GPUs, and the threads on GPU in a multi-scale and multilevel computational architecture, several cases, such as polycrystalline silicon and heat transfer on the surface of silicon crystals, are provided and taken as model systems to verify the feasibility and validity of the mode. Furthermore, the mode can be extended to MD simulation of other areas such as biology, chemistry and so forth.; Graphics processing unit (GPU) is becoming a powerful computational tool in scientific and engineering fields. In this paper, for the purpose of the full employment of computing capability, a novel mode for parallel molecular dynamics (MD) simulation is presented and implemented on basis of multiple GPUs and hybrids with central processing units (CPUs). Taking into account the interactions between CPUs, GPUs, and the threads on GPU in a multi-scale and multilevel computational architecture, several cases, such as polycrystalline silicon and heat transfer on the surface of silicon crystals, are provided and taken as model systems to verify the feasibility and validity of the mode. Furthermore, the mode can be extended to MD simulation of other areas such as biology, chemistry and so forth.
KeywordGraphics Processing Unit Central Processing Unit Coupling Molecular Dynamics Simulation Parallel Implementation
SubtypeArticle
WOS HeadingsScience & Technology ; Technology ; Physical Sciences
DOI10.1142/S0129183112500155
URL查看原文
Indexed BySCI
Language英语
WOS KeywordGRAPHICS PROCESSING UNITS ; SYSTEMS ; PERFORMANCE ; CUDA
WOS Research AreaComputer Science ; Physics
WOS SubjectComputer Science, Interdisciplinary Applications ; Physics, Mathematical
WOS IDWOS:000303344600007
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6413
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,Ge, Wei. A NOVEL MODE AND ITS VERIFICATION OF PARALLEL MOLECULAR DYNAMICS SIMULATION WITH THE COUPLING OF GPU AND CPU[J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS C,2012,23(2):1250015.
APA Hou, Chaofeng,&Ge, Wei.(2012).A NOVEL MODE AND ITS VERIFICATION OF PARALLEL MOLECULAR DYNAMICS SIMULATION WITH THE COUPLING OF GPU AND CPU.INTERNATIONAL JOURNAL OF MODERN PHYSICS C,23(2),1250015.
MLA Hou, Chaofeng,et al."A NOVEL MODE AND ITS VERIFICATION OF PARALLEL MOLECULAR DYNAMICS SIMULATION WITH THE COUPLING OF GPU AND CPU".INTERNATIONAL JOURNAL OF MODERN PHYSICS C 23.2(2012):1250015.
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