首页|10-Million Atoms Simulation of First-Principle Package LS3DF

10-Million Atoms Simulation of First-Principle Package LS3DF

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The growing demand for semiconductor devices simulation poses a big challenge for large-scale electronic structure calculations.Among various methods,the linearly scaling three-dimensional fragment(LS3DF)method exhibits excellent scalability in large-scale simulations.Based on algorithmic and system-level optimizations,we propose a highly scalable and highly efficient implementation of LS3DF on a domestic heterogeneous supercomputer equipped with acceler-ators.In terms of algorithmic optimizations,the original all-band conjugate gradient algorithm is refined to achieve faster convergence,and mixed precision computing is adopted to increase overall efficiency.In terms of system-level optimiza-tions,the original two-layer parallel structure is replaced by a coarse-grained parallel method.Optimization strategies such as multi-stream,kernel fusion,and redundant computation removal are proposed to increase further utilization of the com-putational power provided by the heterogeneous machines.As a result,our optimized LS3DF can scale to a 10-million sili-con atoms system,attaining a peak performance of 34.8 PFLOPS(21.2%of the peak).All the improvements can be adapt-ed to the next-generation supercomputers for larger simulations.

single instruction multiple thread acceleratorelectronic structurehigh-performance computinglinearly scaling three-dimensional fragment(LS3DF)

严昱瑾、李海波、赵曈、汪林望、石林、刘涛、谭光明、贾伟乐、孙凝晖

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State Key Laboratory of Processors,Institute of Computing Technology,Chinese Academy of Sciences,Beijing 100190 China

University of Chinese Academy of Sciences,Beijing 101408,China

Computing System Optimization Laboratory,Huawei Technologies,Beijing 100094,China

Institute of Semiconductors,Chinese Academy of Sciences,Beijing 100083,China

School of Materials Science and Engineering,Yancheng Institute of Technology,Yancheng 224051,China

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国家重点研发计划国家自然科学基金国家自然科学基金国家自然科学基金国家自然科学基金国家自然科学基金国家自然科学基金Chinese Academy of Sciences Project for Young Scientists in Basic ResearchNetwork Information Project of Chinese Academy of Sciences中国科学院重点研究项目

2021YFB030060092270206T21250136203202361972377T229370212274360YSBR-005CASWX2021SF-0103ZDBSSSW-WHC002

2024

10.1007/s11390-023-3011-6

计算机科学技术学报(英文版)
中国计算机学会

计算机科学技术学报(英文版)

CSTPCD
影响因子：0.432
ISSN：1000-9000
年,卷(期)：2024.39(1)
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