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

被引：11

作者：

Schade, Robert ^{[1
,2
]}

Kenter, Tobias ^{[1
,2
]}

Elgabarty, Hossam ^{[1
,3
]}

Lass, Michael ^{[1
,2
]}

Kuehne, Thomas D. ^{[1
,3
,4
]}

Plessl, Christian ^{[1
,2
]}

机构：

[1] Paderborn Univ, Paderborn Ctr Parallel Comp, Paderborn, Germany

[2] Paderborn Univ, Dept Comp Sci, Paderborn, Germany

[3] Paderborn Univ, Dept Chem, Paderborn, Germany

[4] Paderborn Univ, Warburger Str 100, D-33098 Paderborn, Germany

来源：

INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS | 2023年 / 37卷 / 05期

基金：

欧洲研究理事会;

关键词：

Ab-initio molecular dynamics; Car-Parrinello molecular dynamics; tight-binding; density functional theory; linear-scaling electronic structure theory; LINEAR-SCALING DFT; DENSITY; CODE; SIMULATIONS; PERFORMANCE; PARALLELISM;

D O I：

10.1177/10943420231177631

中图分类号：

TP3 [计算技术、计算机技术];

学科分类号：

0812 ;

摘要：

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.

引用

页码：530 / 538

页数：9

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