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

• 作 者: Wei Hu Xinming Qin Qingcai Jiang Junshi Chen Hong An Weile Jia Fang Li Xin Liu Dexun Chen Fangfang Liu Yuwen Zhao Jinlong Yang
• 机 构: Hefei National Laboratory for Physical Sciences at the Microscale,Department of Chemical Physics,and
• 出 处: 科学通报（英文版）
• 发表日期: 2021年2期
• 关键词: Density functional theory Tens of thousands of atoms High performance computing

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.