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arXiv · 2205.12182

Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics

Robert Schade·Tobias Kenter·Hossam Elgabarty·Michael Lass·Thomas D. Kühne·Christian Plessl
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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 4,400 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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Robert Schade, Tobias Kenter, Hossam Elgabarty, Michael Lass, Thomas D. Kühne, Christian Plessl. 2022-05-24. Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics. https://arxiv.org/abs/2205.12182

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