Portable and Scalable All-Electron Quantum Perturbation Simulations on Exascale Supercomputers
Quantum perturbation theory is pivotal in determining the critical physical properties of materials. The first-principles computations of these properties have yielded profound and quantitative insights in diverse domains of chemistry and physics. In this work, we propose a portable and scalable Ope...
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| Vydáno v: | International Conference for High Performance Computing, Networking, Storage and Analysis (Online) s. 1 - 14 |
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ACM
11.11.2023
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| ISSN: | 2167-4337 |
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| Abstract | Quantum perturbation theory is pivotal in determining the critical physical properties of materials. The first-principles computations of these properties have yielded profound and quantitative insights in diverse domains of chemistry and physics. In this work, we propose a portable and scalable OpenCL implementation for quantum perturbation theory, which can be generalized across various high-performance computing (HPC) systems. Optimal portability is realized through the utilization of a cross-platform unified interface and a collection of performance-portable heterogeneous optimizations. Exceptional scalability is attained by addressing major constraints on memory and communication, employing a locality-enhancing task mapping strategy and a packed hierarchical collective communication scheme. Experiments on two advanced supercomputers demonstrate that our implementation exhibits remarkably performance on various material systems, scaling the system to 200,000 atoms with all-electron precision. This research enables all-electron quantum perturbation simulations on substantially larger molecular scales, with a potentially significant impact on progress in material sciences. |
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| AbstractList | Quantum perturbation theory is pivotal in determining the critical physical properties of materials. The first-principles computations of these properties have yielded profound and quantitative insights in diverse domains of chemistry and physics. In this work, we propose a portable and scalable OpenCL implementation for quantum perturbation theory, which can be generalized across various high-performance computing (HPC) systems. Optimal portability is realized through the utilization of a cross-platform unified interface and a collection of performance-portable heterogeneous optimizations. Exceptional scalability is attained by addressing major constraints on memory and communication, employing a locality-enhancing task mapping strategy and a packed hierarchical collective communication scheme. Experiments on two advanced supercomputers demonstrate that our implementation exhibits remarkably performance on various material systems, scaling the system to 200,000 atoms with all-electron precision. This research enables all-electron quantum perturbation simulations on substantially larger molecular scales, with a potentially significant impact on progress in material sciences. |
| Author | Wu, Yangjun Liu, Ying Zhang, Yuyang Shang, Honghui Cui, Huimin Long, Yingchi Feng, Xiaobing Gao, Yingxiang Zhang, Zhongcheng Wu, Zhikun |
| Author_xml | – sequence: 1 givenname: Zhikun surname: Wu fullname: Wu, Zhikun email: zhikun.wu@outlook.com organization: Institute of Computing Technology, CAS UCAS,SKLP,Beijing,China – sequence: 2 givenname: Yangjun surname: Wu fullname: Wu, Yangjun email: wuyangjun21s@ict.ac.cn organization: Institute of Computing Technology, CAS UCAS,SKLP,Beijing,China – sequence: 3 givenname: Ying surname: Liu fullname: Liu, Ying email: liuying2007@ict.ac.cn organization: Institute of Computing Technology, CAS,SKLP,Beijing,China – sequence: 4 givenname: Honghui surname: Shang fullname: Shang, Honghui email: shanghui.ustc@gmail.com organization: University of Science and Technology of China,Hefei,China – sequence: 5 givenname: Yingxiang surname: Gao fullname: Gao, Yingxiang email: gaoyx@nscc-tj.cn organization: National Supercomputer Center in Tianjin,Tianjin,China – sequence: 6 givenname: Zhongcheng surname: Zhang fullname: Zhang, Zhongcheng email: zhangzhongcheng20s@ict.ac.cn organization: Institute of Computing Technology, CAS UCAS,SKLP,Beijing,China – sequence: 7 givenname: Yuyang surname: Zhang fullname: Zhang, Yuyang email: zhangyuyang22s@ict.ac.cn organization: Institute of Computing Technology, CAS UCAS,SKLP,Beijing,China – sequence: 8 givenname: Yingchi surname: Long fullname: Long, Yingchi email: i@lyc.dev organization: Institute of Computing Technology, CAS HIT,SKLP,Beijing,China – sequence: 9 givenname: Xiaobing surname: Feng fullname: Feng, Xiaobing email: fxb@ict.ac.cn organization: Institute of Computing Technology, CAS UCAS,SKLP,Beijing,China – sequence: 10 givenname: Huimin surname: Cui fullname: Cui, Huimin email: cuihm@ict.ac.cn organization: Institute of Computing Technology, CAS UCAS,SKLP,Beijing,China |
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| Snippet | Quantum perturbation theory is pivotal in determining the critical physical properties of materials. The first-principles computations of these properties have... |
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| SubjectTerms | All-electron Atoms Biological systems Computational modeling Heterogeneous many-core supercomputers High performance computing Perturbation methods Perturbation theory Quantum computing Quantum mechanics Scalability |
| Title | Portable and Scalable All-Electron Quantum Perturbation Simulations on Exascale Supercomputers |
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