Petascale molecular dynamics simulation of crystalline silicon on Tianhe-IA

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	Petascale molecular dynamics simulation of crystalline silicon on Tianhe-IA
	Hou, Chaofeng; Xu, Ji; Wang, Peng; Huang, Wenlai; Wang, Xiaowei; Ge, Wei; He, Xianfeng; Guo, Li; Li, Jinghai
刊名	INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS
	2013-08-01
卷号	27 期号:3 页码:307-317
关键词	crystalline silicon molecular dynamics simulation graphic processing unit algorithms performance
英文摘要	An efficient and highly scalable bond-order potential code has been developed for the molecular dynamics simulation of bulk silicon, reaching 1.87 Pflops (floating point operations per second) in single precision on 7168 graphic processing units (GPUs) of the Tianhe-1A system. Furthermore, by coupling GPUs and central processing units, we also simulated surface reconstruction of crystalline silicon at the sub-millimeter scale with more than 110 billion atoms, reaching 1.17 Pflops in single precision plus 92.1 Tflops in double precision on the entire Tianhe-1A system. Such simulations can provide unprecedented insight into a variety of microscopic behaviors or structures, such as doping, defects, grain boundaries, and surface reactions.
WOS标题词	Science & Technology ; Technology
类目[WOS]	Computer Science, Hardware & Architecture ; Computer Science, Interdisciplinary Applications ; Computer Science, Theory & Methods
研究领域[WOS]	Computer Science
关键词[WOS]	THERMAL-CONDUCTIVITY ; NANOWIRES ; PROCESSORS ; ADSORPTION ; SYSTEMS ; SURFACE ; STATE ; WATER ; SIZE
收录类别	SCI
语种	英语
WOS记录号	WOS:000325993400009
公开日期	2015-05-27
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/13631]
专题	过程工程研究所_研究所（批量导入）
作者单位	Chinese Acad Sci, Inst Proc Engn, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Hou, Chaofeng,Xu, Ji,Wang, Peng,et al. Petascale molecular dynamics simulation of crystalline silicon on Tianhe-IA[J]. INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS,2013,27(3):307-317.
APA	Hou, Chaofeng.,Xu, Ji.,Wang, Peng.,Huang, Wenlai.,Wang, Xiaowei.,...&Li, Jinghai.(2013).Petascale molecular dynamics simulation of crystalline silicon on Tianhe-IA.INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS,27(3),307-317.
MLA	Hou, Chaofeng,et al."Petascale molecular dynamics simulation of crystalline silicon on Tianhe-IA".INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS 27.3(2013):307-317.