Research on the Status and Trends of High-Performance Computing Applications Development on Supercomputers

doi:10.11871/jfdc.issn.2096-742X.2025.02.008

Abstract

Abstract:

[Objective] With the rapid development of information technology and the exponential growth of global data, supercomputers have become a key driving force for scientific research and innovation. This paper explores the current status and future trends of applications on supercomputers across multiple fields. [Methods] Through extensive research on global supercomputers and their applications, we systematically classify and summarize high performance computing applications. We analyze the computational demands of certain areas such as chemistry, materials and physics and the deployment of supercomputers to meet these needs. Furthermore, the paper discusses the integration of grid computing with supercomputers. [Results] Supercomputers have demonstrated significant impacts across various fields. As application requirements and high performance computing technologies continue to evolve, there are increasing demands on both the hardware and software capabilities of supercomputers. [Limitations] Supercomputers are at the stage of rapid development. Despite the broad applicability, this study focuses on representative fields and applications. [Conclusions] Supercomputers have improved the efficiency of scientific discoveries and technological innovation, providing strong support for future research and applications. Enhancing the performance and adaptability of supercomputers will be crucial for future scientific progress.

Key words: supercomputers, large-scale parallel application, high-performance computing

LIU Yang,XU Jianfei,XU Huangchao,WU Can,HU Taiyuan,YUAN Huifeng,GAO Lingyun,LIANG Wenhao,DONG Sheng,MA Yingjin,LI Ruilin,ZHAO Yonghua. Research on the Status and Trends of High-Performance Computing Applications Development on Supercomputers[J]. Frontiers of Data and Computing, 2025, 7(2): 68-85, https://cstr.cn/32002.14.jfdc.CN10-1649/TP.2025.02.008.

Figures/Tables 6

Fig.1

Table 1

Table 2

High-performance computing applications and their research fields nominated for and awarded the “Gordon Bell Prize” in the past 5 years"

年份	项目名	超算集群	应用领域
2023	*量子精度的大规模材料建模：金属合金中的准晶体和相互作用扩展缺陷的Ab Initio模拟（）**	Frontier	材料科学
	迈向涡轮机械流动的百亿亿级计算	神威	流体力学
	通过谱元模拟探索湍流瑞利-贝纳德对流的最终状态	LUMI, Leonardo	流体力学
	代数压缩扩展多维地震处理的“记忆墙”	Cerebras CS-2	地球科学
	将深度等变模型领先精度扩展到真实尺寸的生物分子模拟	Perlmutter	分子生物学
	用于先进设计的百亿亿次级多物理场核反应堆模拟	Frontier	核科学技术
	在Frontier超算系统上运行的简化版云解析E3SM大气模型(#)	Frontier	地球科学
2022	*基于E级超算的激光电子加速器设计研究（）**	Frontier, Summit, Perlmutter,Fugaku	物理学
	基于DGDFT的250万原子复杂金属异质结构从头算电子结构模拟	神威	计算化学
	Exaflops生物医学知识图分析	Frontier	生物医学工程学
	超大尺度环境应用中的地质统计建模与预测	Fugaku	地球科学
	具有不确定性量化的超大尺度地震模拟	Fugaku	地球科学
	超大规模的多对多蛋白质相似性搜索	Summit	分子生物学
	E级超算上的突破性网格精细粒子模拟	Perlmutter, Summit, Fugaku	物理力学
	GenSLM：基因组尺度语言模型揭示严重急性呼吸系统综合征冠状病毒2型进化动力学（#）	Polaris, Selene	分子生物学
2021	*超大规模量子随机电路实时模拟（）**	神威	量子线路模拟
	午餐前的20微秒分子动力学模拟	Anton 3	物理力学
	多架构大规模并行保辛结构电磁全动理学等离子体模拟	神威	流体力学
	千万核可扩展第一性原理曼光谱模拟	神威	计算化学
	碳在极端条件下的十亿原子分子动力学模拟	Summit	物理力学
	宇宙遗迹中中微子在六维相空间中的大规模分布	Fugaku	物理力学
	飞沫气溶胶感染风险评估的数字化模拟（#）	Fugaku	分子生物学、流体力学
2020	*通过机器学习将分子动力学的从头算精度极限推到1亿个原子（）**	Summit	物理力学
	可扩展到136 petaflop/s的知识图谱分析	Summit	计算机科学
	在前沿高性能系统对大规模激发态GW计算加速	Summit	计算化学
	基于320亿网格元有限计算的壁面分辨大涡模拟拖曳舱数值试验的实现	Fugaku	流体力学
	全尺寸平方公里阵列数据处理	Summit	地球科学
	基于3.5 km网格全球天气模拟的1024成元数据同化研究	Fugaku	地球科学
	人工智能驱动的多尺度模拟揭示了严重急性呼吸系统综合征冠状病毒2型刺突动力学的机制（#）	Summit	生物医药
2019	*以数据为中心的极端尺度从头算耗散量子输运模拟方法（）**	Summit, PizDaint	材料科学
	使用混合精度计算快速、可扩展和精确的基于有限元的从头计算：金属位错系统的46 PFLOPS模拟	Summit	材料科学

Table 2

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Table 3

Fig.3

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排名	超算名	部署地	Rmax	互联方式	处理器架构
1	Frontier	橡树岭国家实验室，美国	1,206.00	Slingshot-11	AMD EPYC +AMD Instinct MI250
2	Aurora	阿贡国家实验室，美国	1,012.00	Slingshot-11	Intel Xeon + Intel Data CenterGPU Max
3	Eagle	微软,美国	561.20	NVIDIA Infiniband NDR	Intel Xeon + NVIDIA H100
4	Supercomputer Fugaku	RIKEN，日本	442.01	Tofu interconnect D	富士通 A64FX
5	LUMI	CSC数据中心，芬兰	379.70	Slingshot-11	AMD EPYC +AMD Instinct MI250
6	Alps	瑞士国家超级计算中心，瑞士	270.00	Slingshot-11	NVIDIA Grace + NVIDIA GH200
7	Leonardo	博洛尼亚技术中心，意大利	241.20	Quad-rail NVIDIAHDR100 Infiniband	Intel Xeon + NVIDIA A100
8	MareNostrum 5 ACC	BSC-CNS，西班牙	175.30	Infiniband NDR	Intel Xeon + NVIDIA H100
9	Summit	橡树岭国家实验室，美国	148.60	Dual-rail Mellanox EDR Infiniband	IBM POWER9 +Nvidia V100
10	Eos NVIDIA DGXSuperPOD	英伟达公司，美国	121.40	Infiniband NDR400	Intel Xeon + NVIDIA H100

所属领域	相关应用	应用核心求解方程	应用计算行为	应用计算热点	应用软件
化学与材料科学	量子化学/分子原子电子结构	薛定谔方程等	单、少量节点并行	双电子积分求解等	Gaussian、NWChem等
	分子模拟/动力学	牛顿方程等	单、多节点并行	力场计算等	LAMMPS、GROMACS等
	材料模拟/第一性原理计算	本构关系等	单、少量节点并行	格点计算等	VASP等
物理学与力学	流体力学	Navier-Stokes方程等	单、多节点并行	PDE方程离散和求解等	Fluent, SWSPH、OpenCFD等
	高能物理/量子场论	量子场论方程等	单、多节点并行	非线性方程组求解等	Quda、Geant4等
生物学、药学与生物工程	生物医药	自由能方程等	单、多节点并行	力场计算、采样算法等	AutoDock GPU等
	基因组序列分析	比对算法等	单、多节点并行	序列比对和变异分析等	BWA-MEM、HISAT2等
	蛋白结构预测	打分函数等	单、多节点并行	蛋白质折叠预测等	Rosetta、AlphaFold2等
地球科学	矿产及油气资源勘探	多项式拟合等	多节点并行	聚类分析等	GeoEast等
	大气-海洋分析与模式	耦合模型、谱分析等	多节点并行	数据模拟和预测分析等	SCREAM、LICOM等
其他	量子线路模拟	张量收缩等	单、多节点并行	逻辑线路和量子态演变等	SWQSIM等
	人工智能与模型训练	卷积计算等	单、多节点并行	模型训练等	GPT系列等