  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.
