Breaking the exascale barrier for the electronic structure problem in <i>ab-initio</i> molecular dynamics
Robert R. Schade, Tobias Kenter, Hossam Elgabarty, Michael Lass, Thomas D. Kühne, Christian Plessl
2023The International Journal of High Performance Computing Applications16 citationsDOIOpen Access PDF
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.
Topics & Concepts
Molecular dynamicsDynamics (music)Electronic structureAb initioComputational sciencePoint (geometry)Computer scienceFraction (chemistry)Chemical physicsComputational chemistryStatistical physicsParallel computingPhysicsChemistryQuantum mechanicsMathematicsGeometryAcousticsOrganic chemistryProtein Structure and DynamicsSpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics Studies