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高性能计算之源起——科学计算的应用现状及发展思考
引用本文:金钟,陆忠华,李会元,迟学斌,孙家昶.高性能计算之源起——科学计算的应用现状及发展思考[J].中国科学院院刊,2019,34(6):625-639.
作者姓名:金钟  陆忠华  李会元  迟学斌  孙家昶
作者单位:中国科学院计算机网络信息中心;中国科学院计算科学应用研究中心;中国科学院软件研究所
摘    要:现代科学研究和工程技术中,高性能计算应用将建模、算法、软件研制和计算模拟融为一体,已成为高性能计算机实现在重大科学发现的前沿基础科学研究领域应用的必要纽带。文章从高性能计算机的发展趋势、不同科学计算应用对高性能计算机的需求谈起,回顾和剖析了来自中国科学院多个学科的科学家协同通关,发挥学科深度交叉的优势,在"曙光1000"并行计算机上完成了多个应用软件并在天然DNA的整体电子结构理论计算、激光晶体材料(LBO)电子态理论分析及广义本征值并行计算等方面取得了令人瞩目的高水平成果的案例。多年来,中国科学院始终位列我国科学计算应用发展的前沿。在应用水平、计算规模及成果显示度均取得了长足进步的背景下,文章选取了大气科学、生命科学、高能物理、计算化学和材料科学等典型传统科学计算应用,从科学家的视角对它们的现状、领域发展促进及未来趋势作了介绍,以期能引发读者更深入的思考与关注。最后,提出了进一步发展我国科学计算的若干建议。

关 键 词:科学计算  高性能计算机  高性能计算应用
收稿时间:2019/6/15 0:00:00

Origin of High Performance Computing -Current Status and Developments of Scientific Computing Applications
JIN Zhong,LU Zhonghu,LI Huiyuan,CHI Xuebin and SUN Jiachang.Origin of High Performance Computing -Current Status and Developments of Scientific Computing Applications[J].Bulletin of the Chinese Academy of Sciences,2019,34(6):625-639.
Authors:JIN Zhong  LU Zhonghu  LI Huiyuan  CHI Xuebin and SUN Jiachang
Institution:Computer Network Information Center, Chinese Academy of Sciences, Beijing 100190, China;Center of Scientific Computing Applications & Research, Chinese Academy of Sciences, Beijing 100190, China,Computer Network Information Center, Chinese Academy of Sciences, Beijing 100190, China,Institute of Software, Chinese Academy of Sciences, Beijing 100190, China,Computer Network Information Center, Chinese Academy of Sciences, Beijing 100190, China;Center of Scientific Computing Applications & Research, Chinese Academy of Sciences, Beijing 100190, China and Institute of Software, Chinese Academy of Sciences, Beijing 100190, China
Abstract:Combining scientific modeling, algorithm, development of software, and computational simulation, high performance computing plays a very important role in key scientific discoveries of basic scientific research area and modern engineering technology. Starting from demands of different scientific computing applications toward high performance computer and its development trend, this article analyzed a successful case that scientists from different institutes of Chinese Academy of Sciences (CAS) by working together finished a variety of application packages on Dawning 1000 supercomputer. They achieved some milestones in electronic structure calculation of natural DNA molecule, electronic state theoretical analysis of laser crystal material, and parallel computing of eigenvalue problem. CAS is always in the frontier of domestic scientific computing applications these years. In the condition of higher application level, larger computational scale, and outstanding achievements, we selected several typical traditional scientific computing applications including atmosphere science, life science, high energy physics, computational chemistry, material science and introduced their current status, promotion to application field, and future trend from a point of view of a scientist. Finally, several suggestions on developing China''s further scientific computing have been proposed.
Keywords:scientific computing  high performance computer  high performance computing applications
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