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基于ARM架构的线性标度三维分块算法优化及性能分析
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作者 严昱瑾 谭光明 贾伟乐 《高技术通讯》 北大核心 2025年第12期1277-1290,共14页
随着半导体器件尺寸缩小到纳米级,量子效应对半导体器件模拟的影响显著增强,迫使计算机辅助设计引入电子结构计算。面对大规模电子结构计算在计算复杂度和通信负载上的双重挑战,本文在超级计算机富岳平台上对线性标度三维分块算法(linea... 随着半导体器件尺寸缩小到纳米级,量子效应对半导体器件模拟的影响显著增强,迫使计算机辅助设计引入电子结构计算。面对大规模电子结构计算在计算复杂度和通信负载上的双重挑战,本文在超级计算机富岳平台上对线性标度三维分块算法(linear scaling three dimensional fragment,LS3DF)进行了算法和系统级优化,显著提升了计算效率和扩展性。算法层面优化包括采用混合精度策略和对全能带共轭梯度算法进行角度优化。在系统方面,提出采用粗粒度并行策略、能带分块策略和三维快速傅立叶变换(fast Fourier transform,FFT)策略。上述优化措施使得计算效率提高4.61倍,并且大规模测试中在2560个节点上计算效率达到93.69%。此外,从研究中抽象出了一套性能模型,其估计时间与实际运行时间的误差小于5.00%。 展开更多
关键词 高性能计算 电子结构 第一性原理计算 线性标度三维分块算法 富岳超级计算机 性能模型
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World’s Fastest Supercomputer Picks COVID-19 Drug
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作者 Zameer Shervani Intazam Khan +1 位作者 Tasrina Khan Umair Yaqub Qazi 《Advances in Infectious Diseases》 2020年第3期211-225,共15页
We have demonstrated the application of the world’s fastest supercomputer Fugaku located in Japan to select the COVID-19 drugs and stopping the pandemic spread. Using computer simulation out of 2128 potential drug ca... We have demonstrated the application of the world’s fastest supercomputer Fugaku located in Japan to select the COVID-19 drugs and stopping the pandemic spread. Using computer simulation out of 2128 potential drug candidates, the world’s fastest supercomputer picked 30 most effective and potential drugs. Twelve of them are under clinical trials outside Japan;some are being tested in Japan. The computer reduced the computation time from one year to 10 days when compared to second superfast computer of the world. Fugaku supercomputer was employed to know the behavior of airborne aerosol COVID-19 virus. 3Cs were suggested: avoid closed and crowded spaces and contacts to stop the pandemic spread. The progress in vaccine development and proper use and type of mask has also been described in this article. The article will benefit greatly to stop spreading and treating the pandemic COVID-19. 展开更多
关键词 COVID-19 Drug World’s Fastest Supercomputer fugaku Supercomputer COVID-19 Treatment COVID-19 Prevention
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