globalchange  > 气候变化与战略
DOI: 10.1016/j.scib.2020.06.025
论文题名:
High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLight
作者: Hu W.; Qin X.; Jiang Q.; Chen J.; An H.; Jia W.; Li F.; Liu X.; Chen D.; Liu F.; Zhao Y.; Yang J.
刊名: Science Bulletin
ISSN: 20959273
出版年: 2021
卷: 66, 期:2
起始页码: 111
结束页码: 119
语种: 英语
中文关键词: 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
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
Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/170269
Appears in Collections:气候变化与战略

Files in This Item:

There are no files associated with this item.


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

Recommended Citation:
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]. Science Bulletin,2021-01-01,66(2)
Service
Recommend this item
Sava as my favorate item
Show this item's statistics
Export Endnote File
Google Scholar
Similar articles in Google Scholar
[Hu W.]'s Articles
[Qin X.]'s Articles
[Jiang Q.]'s Articles
百度学术
Similar articles in Baidu Scholar
[Hu W.]'s Articles
[Qin X.]'s Articles
[Jiang Q.]'s Articles
CSDL cross search
Similar articles in CSDL Cross Search
[Hu W.]‘s Articles
[Qin X.]‘s Articles
[Jiang Q.]‘s Articles
Related Copyright Policies
Null
收藏/分享
所有评论 (0)
暂无评论
 

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.