Accelerating Hartree-Fock Self-consistent Field Calculation on C86/DCU Heterogenous Computing Platform  

采用国产C86/DCU异构计算平台加速哈特里-福克自洽场计算

作　　者：Ji Qi Huimin Zhang Dezun Shan Minghui Yang 齐记;张慧敏;单德尊;杨明晖(中国科学院精密测量科学与技术创新研究院,武汉物理与数学研究所,磁共振波谱与成像全国重点实验室,武汉430071;中国科学院大学,北京100049;华中科技大学武汉光电国家研究中心,武汉430074)

机构地区：[1]State Key Laboratory of Magnetic Resonance Spectroscopy and Imaging,Wuhan Institute of Physics and Mathematics,Innovation Academy of Precision Measurement Science and Technology,Chinese Academy of Sciences,Wuhan 430071,China [2]University of Chinese Academy of Sciences,Beijing 100049,China [3]Wuhan National Laboratory for Optoelectronics,Huazhong University of Science and Technology,Wuhan 430000,China

出　　处：《Chinese Journal of Chemical Physics》2025年第1期81-94,I0056,共15页化学物理学报(英文)

基　　金：supported by the National Natural Science Foundation of China(No.22373112 to Ji Qi,No.22373111 and 21921004 to Minghui Yang);GH-fund A(No.202107011790)。

摘　　要：In this study,we investigate the ef-ficacy of a hybrid parallel algo-rithm aiming at enhancing the speed of evaluation of two-electron repulsion integrals(ERI)and Fock matrix generation on the Hygon C86/DCU(deep computing unit)heterogeneous computing platform.Multiple hybrid parallel schemes are assessed using a range of model systems,including those with up to 1200 atoms and 10000 basis func-tions.The findings of our research reveal that,during Hartree-Fock(HF)calculations,a single DCU ex-hibits 33.6 speedups over 32 C86 CPU cores.Compared with the efficiency of Wuhan Electronic Structure Package on Intel X86 and NVIDIA A100 computing platform,the Hygon platform exhibits good cost-effective-ness,showing great potential in quantum chemistry calculation and other high-performance scientific computations.本工作研究了哈特里-福克自洽场的异构并行算法,以提高双电子排斥积分和Fock矩阵在海光C86/DCU异构计算平台上的计算速度,使用了多达1200个原子和10000个基函数的模型体系对多种异构并行方案进行一系列测试计算,结果表明单DCU相对于32个核心C86处理器的计算速度提升可达33.6倍与Intel X86与NVIDIA A100计算平台相比,海光平台表现出了良好的性价比,显示了其在量子化学计算和其它高性能科学计算方面具有巨大潜力.

关 键 词：Quantum chemistry Self-consistent field HARTREE-FOCK Electron repulsion inte-grals Heterogenous parallel computing C86/deep computing unit 

分 类 号：O641.121[理学—物理化学] TP332[理学—化学]