Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics
Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics
Schade, R.; Kenter, T.; Elgabarty, H.; Lass, M.; Kühne, T. D.-S.; Plessl, C.
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.
Keywords: non-orthogonal local submatrix method; SARS-CoV-2
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International Journal of High Performance Computing Applications 37(2023)5, 530-538
DOI: 10.1177/10943420231177631
Cited 2 times in Scopus
Permalink: https://www.hzdr.de/publications/Publ-38416