第五章分子结构III计算化学基础（讲座）Introduction to Computational Chemistry
第五章 分子结构Ⅲ 计算化学基础(讲座) Introduction to Computational Chemistry
S5.0计算化学发展背景5.0.1计算机的发展一硬件背景计算机的硬件和其他技术高速发展CPU能力GPU技术多核技术并行技术计算速度高速增长TeslaH100SXM67TFlopssxeon6900P128核BlueGene/L135.58.74TFlops大量原来无法想象的计算可以轻易完成
§5.0 计算化学发展背景 5.0.1 计算机的发展—硬件背景 大量原来无法想象的计算可以轻易完成 计算机的硬件和其他技术高速发展 计算速度高速增长 CPU能力 多核技术 GPU技术 并行技术 xeon 6900P 128核 Tesla H100SXM 67 TFlops v.s. Blue Gene/L 135.58.74TFlops
CM-5/1024Fujitsu NumericalASCIRedASClWhiteAtLosAlamos1997.6~2000.102000.11~2002.5WindTunnel1993.061993.11~1997.5曾经的 Top 1BlueGene/LThe EarthSimulatorIBMRoadrunnerJaguar2004.11~2008.102009.11~2010.102002.6~2004.102008.11~2009.10
CM-5/1024 At Los Alamos 1993.06 Fujitsu Numerical Wind Tunnel 1993.11~1997.5 ASCI Red 1997.6~2000.10 ASCI White 2000.11~2002.5 The Earth Simulator 2002.6~2004.10 Blue Gene/L 2004.11~2008.10 IBM Roadrunner 2008.11~2009.10 Jaguar 2009.11~2010.10 曾 经 的 Top 1
SKComputerSequoiaRIKENAdvancedInstituteforLawrenceLivermoreNationalLaboratory2012.6ComputationalScience2011.6~2011.11曾经的Top1TitanTianhe-2(MilkyWay-2)Oak Ridge National LaboratoryNationalSuperComputerCenterinGuangzhou2012.112013.6~2016.6
K Computer RIKEN Advanced Institute for Computational Science 2011.6~2011.11 Sequoia Lawrence Livermore National Laboratory 2012.6 Titan Oak Ridge National Laboratory 2012.11 Tianhe-2 (MilkyWay-2) National Super Computer Center in Guangzhou 2013.6~2016.6 曾 经 的 Top 1
Sunway TaihuLightSummitSupercomputerFugakuNational SuperComputer Center in WuxiOak Ridge National LaboratoryRIKENCenterforComputationalScience2016.6~2017.112018.6~2019.112020.6~2021.11ChnostmenFRONTIERELRPITAO-4FrontierEICapitanOakRidge National LaboratoryLawrenceLivermoreNational Laboratory2024.11~2022.6~2024.6
Sunway TaihuLight National Super Computer Center in Wuxi 2016.6~2017.11 Summit Oak Ridge National Laboratory 2018.6~2019.11 Supercomputer Fugaku RIKEN Center for Computational Science 2020.6~2021.11 Frontier Oak Ridge National Laboratory 2022.6~2024.6 El Capitan Lawrence Livermore National Laboratory 2024.11~