• Corpus ID: 249018055

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

  title={Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics (preprint)},
  author={Robert Schade and Tobias Kenter and Hossam Elgabarty and Michael Lass and Thomas D. Kuhne and Christian Plessl},
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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