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采用国产C86/DCU异构计算平台加速哈特里-福克自洽场计算

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

  • 摘要: 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.

     

    Abstract: 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.

     

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