气候变化领域集成服务门户(CCPortal): High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLight

CCPortal

DOI	10.1016/j.scib.2020.06.025
	High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLight
	Hu W.; Qin X.; Jiang Q.; Chen J.; An H.; Jia W.; Li F.; Liu X.; Chen D.; Liu F.; Zhao Y.; Yang J.
发表日期	2021
ISSN	20959273
起始页码	111
结束页码	119
卷号	66 期号:2
英文摘要	High performance computing (HPC) is a powerful tool to accelerate the Kohn–Sham density functional theory (KS-DFT) calculations on modern heterogeneous supercomputers. Here, we describe a massively parallel implementation of discontinuous Galerkin density functional theory (DGDFT) method on the Sunway TaihuLight supercomputer. The DGDFT method uses the adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field (SCF) iteration to solve the KS equations with high precision comparable to plane-wave basis set. In particular, the DGDFT method adopts a two-level parallelization strategy that deals with various types of data distribution, task scheduling, and data communication schemes, and combines with the master–slave multi-thread heterogeneous parallelism of SW26010 processor, resulting in large-scale HPC KS-DFT calculations on the Sunway TaihuLight supercomputer. We show that the DGDFT method can scale up to 8,519,680 processing cores (131,072 core groups) on the Sunway TaihuLight supercomputer for studying the electronic structures of two-dimensional (2D) metallic graphene systems that contain tens of thousands of carbon atoms. © 2020 Science China Press
关键词	Density functional theory High performance computing Sunway TaihuLight Tens of thousands of atoms
英文关键词	Computation theory; Electronic structure; Galerkin methods; Graphene; Iterative methods; Supercomputers; Data communication schemes; Discontinuous galerkin; High performance computing; High performance computing (HPC); Parallelization strategies; Plane-wave basis set; Self-consistent field; Two Dimensional (2 D); Density functional theory
语种	英语
来源期刊	Science Bulletin
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/207425
作者单位	Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, 230026, China; School of Computer Science and Technology, University of Science and Technology of China, Hefei, 230026, China; Department of Mathematics, University of California, Berkeley, CA 94720, United States; National Supercomputing Center, Wuxi, 214072, China; Institute of Software, Chinese Academy of Sciences, Beijing, 100190, China
推荐引用方式 GB/T 7714	Hu W.,Qin X.,Jiang Q.,et al. High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLight[J],2021,66(2).
APA	Hu W..,Qin X..,Jiang Q..,Chen J..,An H..,...&Yang J..(2021).High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLight.Science Bulletin,66(2).
MLA	Hu W.,et al."High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLight".Science Bulletin 66.2(2021).