Accelerating hartree-fock self-consistent field calculation on C86/DCU heterogenous computing platform

被引：0
作者：
Qi, Ji [1 ]
Zhang, Huimin [1 ,2 ]
Shan, Dezun [1 ,2 ]
Yang, Minghui [1 ,3 ]
机构：
[1] Chinese Acad Sci, Wuhan Inst Phys & Math, Innovat Acad Precis Measurement Sci & Technol, State Key Lab Magnet Resonance Spect & Imaging, Beijing 430071, Peoples R China
[2] Univ Chinese Acad Sci, Beijing 100049, Peoples R China
[3] Huazhong Univ Sci & Technol, Wuhan Natl Lab Optoelect, Wuhan 430000, Peoples R China
来源：
CHINESE JOURNAL OF CHEMICAL PHYSICS | 2025年 / 38卷 / 01期
基金：
中国国家自然科学基金;
关键词：
Quantum chemistry; Self-consistent field; Hartree-Fock; Electron repulsion integrals; Heterogenous parallel computing; C86/deep computing unit; GRAPHICAL PROCESSING UNITS; EXTENDED HUCKEL THEORY; DENSITY-FUNCTIONAL THEORY; QUANTUM-CHEMISTRY CALCULATIONS; REPULSION INTEGRAL EVALUATION; CONFIGURATION-INTERACTION; MASSIVELY-PARALLEL; HIGH-PERFORMANCE; GPU; PRECISION;
D O I：
10.1063/1674-0068/cjcp2403028
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
In this study, we investigate the efficacy of a hybrid parallel algorithm 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 functions. The findings of our research reveal that, during Hartree-Fock (HF) calculations, a single DCU exhibits 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-effectiveness, showing great potential in quantum chemistry calculation and other high-performance scientific computations.
引用
收藏
页码：81 / 94
页数：14
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