High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLight

• 来源期刊: 科学通报（英文版）
• 年，卷（期）: 2021,（2）
• 所属期刊栏目: ARTICLES
• 页码范围: 111-119
• 页数: 9页
• 语种: 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 gen-erated on-the-fly during the self-consistent field(SCF)iteration to solve the KS equations with high pre-cision 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 com-munication 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 super-computer.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.