Redesigning OpenKMC for Multi-Component Trillion-Atom Simulations on the New Sunway Supercomputer

doi:10.1109/TPDS.2023.3269625

	Redesigning OpenKMC for Multi-Component Trillion-Atom Simulations on the New Sunway Supercomputer
	Xu, Lei 1,2; Shang, Honghui 1,2; Chen, Xin 3; Zhang, Yunquan 1,2; Wang, Lifang 3; Gao, Xingyu 3; Song, Haifeng 3
	2023-07-01
发表期刊	IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS
ISSN	1045-9219
卷号	34 期号:7 页码:1997-2010
摘要	The atomic kinetic Monte Carlo method plays an important role inmaterial simulations by connecting the microscale mechanism with macroscale evolution. However, the long-time simulation of multi-component materials is highly challenging because it demands significant computing resources. With the advent of exascale computing, ultra-high computing power can enable kinetic Monte Carlo (KMC) simulations. In this paper, we deeply optimize OpenKMC for the new-generation Sunway supercomputer. This includes optimizing the memory access for the SW39000 architecture, eliminating various redundant computations at growing scales, and proposing a communication strategy for heterogeneous platforms. In addition, we expanded OpenKMC ' s simulation for multi-component alloys. Finally, the acceleration framework can produces a 37x performance enhancement on the Sunway platform. Furthermore, when powered by 10 million cores, our program can perform trillion-atom simulations of complex multi-component alloys with 85% parallel efficiency.
关键词	Metals Computational modeling Monte Carlo methods Kinetic theory Aging Steel Silicon Atomic kinetic Monte Carlo many-core processor scalability
DOI	10.1109/TPDS.2023.3269625
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[T2222026] ; National Natural Science Foundation of China[22003073] ; National Natural Science Foundation of China[12004046] ; Science Challenge Project[TZZT2019] ; State Key Laboratory of Processors Foundation[CARCH 4205] ; State Key Laboratory of Processors Foundation[CARCH 4411]
WOS研究方向	Computer Science ; Engineering
WOS类目	Computer Science, Theory & Methods ; Engineering, Electrical & Electronic
WOS记录号	WOS:000994532500001
出版者	IEEE COMPUTER SOC
引用统计
文献类型	期刊论文
条目标识符	http://119.78.100.204/handle/2XEOYT63/21200
专题	中国科学院计算技术研究所期刊论文_英文
通讯作者	Shang, Honghui; Chen, Xin
作者单位	1.Chinese Acad Sci, Inst Comp Technol, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Inst Appl Phys & Comp Math, Lab Comp Phys, Beijing 100094, Peoples R China
推荐引用方式 GB/T 7714	Xu, Lei,Shang, Honghui,Chen, Xin,et al. Redesigning OpenKMC for Multi-Component Trillion-Atom Simulations on the New Sunway Supercomputer[J]. IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS,2023,34(7):1997-2010.
APA	Xu, Lei.,Shang, Honghui.,Chen, Xin.,Zhang, Yunquan.,Wang, Lifang.,...&Song, Haifeng.(2023).Redesigning OpenKMC for Multi-Component Trillion-Atom Simulations on the New Sunway Supercomputer.IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS,34(7),1997-2010.
MLA	Xu, Lei,et al."Redesigning OpenKMC for Multi-Component Trillion-Atom Simulations on the New Sunway Supercomputer".IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS 34.7(2023):1997-2010.