Breaking the exascale barrier for the electronic structure problem in <i>ab-initio</i> molecular dynamics-Reference-Cited by-同舟云学术

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

Published:2023-05-29 Issue:5 Volume:37 Page:530-538
ISSN:1094-3420
Container-title:The International Journal of High Performance Computing Applications
language:en
Short-container-title:The International Journal of High Performance Computing Applications

Author:

Schade Robert¹²^ORCID,Kenter Tobias¹²^ORCID,Elgabarty Hossam¹³^ORCID,Lass Michael¹²^ORCID,Kühne Thomas D.¹³^ORCID,Plessl Christian¹²^ORCID

Affiliation:

1. Paderborn University, Paderborn Center for Parallel Computing, Germany

2. Paderborn University, Department for Computer Science, Germany

3. Paderborn University, Department for Chemistry, Germany

Abstract

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.

Funder

H2020 European Research Council

Bundesministerium für Bildung und Forschung

Publisher

SAGE Publications

Subject

Hardware and Architecture,Theoretical Computer Science,Software

Link

http://journals.sagepub.com/doi/pdf/10.1177/10943420231177631

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