CAS OpenIR
Record Atomistic Simulation of Crystalline Silicon: Bridging Microscale Structures and Macroscale Properties
Hou, Chaofeng1; Zhang, Chenglong1; Ge, Wei1; Wang, Lei2; Han, Lin2; Pang, Jianmin3
2019-11-19
Source PublicationJOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN0192-8651
Pages8
AbstractBased on the molecular dynamics software package CovalentMD 2.0, the fastest molecular dynamics simulation for covalent crystalline silicon with bond-order potentials has been implemented on the third highest performance supercomputer "Sunway TaihuLight" in the world (before June 2019), and already obtained 16.0 Pflops (10(15) floating point operation per second) in double precision for the simulation of crystalline silicon, which is recordly high for rigorous atomistic simulation of covalent materials. The simulations used up to 160,768 64-core processors, totally nearly 10.3 million cores, to simulate more than 137 billion silicon atoms, where the parallel efficiency is over 80% on the whole machine. The running performance on a single processor reached 15.1% of its theoretical peak at highest. The longitudinal dimension of the simulated system is far beyond the range with scale-dependent properties, while the lateral dimension significantly exceeds the experimentally measurable range. Our simulation enables virtual experiments on real-world nanostructured materials and devices for predicting macroscale properties and behaviors from microscale structures directly, bringing about many exciting new possibilities in nanotechnology, information technology, electronics and renewable energies, etc. (c) 2019 Wiley Periodicals, Inc.
Keywordpetascale molecular dynamics crystalline silicon fastest simulation high performance SW26010
DOI10.1002/jcc.26113
Language英语
WOS KeywordMOLECULAR-DYNAMICS SIMULATION ; THERMAL-CONDUCTIVITY ; OPTIMIZATION ; SPMV
Funding ProjectNational Natural Science Foundation of China[21106147] ; National Natural Science Foundation of China[21776280] ; National Natural Science Foundation of China[91834303] ; Beijing Natural Science Foundation[KZ201910017019] ; Beijing Municipal Education Commission[KZ201910017019] ; Strategic Priority Research Program of Chinese Academy of Sciences[XDC01040100] ; Chinese Academy of Sciences[XXH13506-301] ; Key Research Program of Frontier Science of Chinese Academy of Sciences[QYZDJ-SSW-JSC029] ; National Key Research and Development Program of China[2016YFB0200504]
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
Funding OrganizationNational Natural Science Foundation of China ; Beijing Natural Science Foundation ; Beijing Municipal Education Commission ; Strategic Priority Research Program of Chinese Academy of Sciences ; Chinese Academy of Sciences ; Key Research Program of Frontier Science of Chinese Academy of Sciences ; National Key Research and Development Program of China
WOS IDWOS:000497114600001
PublisherWILEY
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/38922
Collection中国科学院过程工程研究所
Corresponding AuthorHou, Chaofeng
Affiliation1.Chinese Acad Sci, Inst Proc Engn, Beijing, Peoples R China
2.Henan Supercomp Ctr, Zhengzhou, Henan, Peoples R China
3.State Key Lab Math Engn & Adv Comp, Zhengzhou, Henan, Peoples R China
Recommended Citation
GB/T 7714
Hou, Chaofeng,Zhang, Chenglong,Ge, Wei,et al. Record Atomistic Simulation of Crystalline Silicon: Bridging Microscale Structures and Macroscale Properties[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2019:8.
APA Hou, Chaofeng,Zhang, Chenglong,Ge, Wei,Wang, Lei,Han, Lin,&Pang, Jianmin.(2019).Record Atomistic Simulation of Crystalline Silicon: Bridging Microscale Structures and Macroscale Properties.JOURNAL OF COMPUTATIONAL CHEMISTRY,8.
MLA Hou, Chaofeng,et al."Record Atomistic Simulation of Crystalline Silicon: Bridging Microscale Structures and Macroscale Properties".JOURNAL OF COMPUTATIONAL CHEMISTRY (2019):8.
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