从头算分子动力学中电子结构问题的e级突破

IF 3.5 3区计算机科学 Q2 COMPUTER SCIENCE, HARDWARE & ARCHITECTURE

International Journal of High Performance Computing Applications Pub Date : 2022-05-24 DOI:10.1177/10943420231177631

Robert Schade, Tobias Kenter, Hossam Elgabarty, Michael Lass, T. Kühne, Christian Plessl

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引用次数: 4

摘要

应用于基于电子结构的分子动力学模拟的非正交局部子矩阵法在使用4400 NVIDIA A100 gpu的Perlmutter系统的FP16/ fp32混合浮点运算中超过1.1 EFLOP/s。这是通过对原始方法的修改来实现的，该方法将峰值性能的持续分数提高到80%左右。对具有多达8300万个原子的SARS-CoV-2刺突蛋白进行了示例计算。

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Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics

The non-orthogonal local submatrix method applied to electronic structure–based molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32-mixed floating-point arithmetic when using 4400 NVIDIA A100 GPUs of the Perlmutter system. This is enabled by a modification of the original method that pushes the sustained fraction of the peak performance to about 80%. Example calculations are performed for SARS-CoV-2 spike proteins with up to 83 million atoms.

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来源期刊

International Journal of High Performance Computing Applications 工程技术-计算机：跨学科应用

CiteScore

6.10

自引率

6.50%

发文量

审稿时长

>12 weeks

期刊介绍： With ever increasing pressure for health services in all countries to meet rising demands, improve their quality and efficiency, and to be more accountable; the need for rigorous research and policy analysis has never been greater. The Journal of Health Services Research & Policy presents the latest scientific research, insightful overviews and reflections on underlying issues, and innovative, thought provoking contributions from leading academics and policy-makers. It provides ideas and hope for solving dilemmas that confront all countries.