Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session T49: Emerging Trends in Molecular Dynamics Simulations and Machine Learning IV
11:30 AM–2:30 PM,
Thursday, March 17, 2022
Room: McCormick Place W-471B
Sponsoring
Units:
DCOMP GDS DSOFT DPOLY
Chair: Ken-ichi Nomura, University of Southern California
Abstract: T49.00004 : Billions of Atoms with Machine Learning Interatomic Potentials: Performance Portability of FLARE
12:30 PM–12:42 PM
Presenter:
Anders Johansson
(Harvard University)
Authors:
Anders Johansson
(Harvard University)
Boris Kozinsky
(Harvard University)
In this work, we present a performance portable implementation of the FLARE interatomic potential. FLARE uses descriptors from the Atomic Cluster Expansion together with a sparse Gaussian process. After training, the model can be rewritten as a simple quadratic form for faster inference. We implement FLARE in LAMMPS with the Kokkos performance portability library, enabling efficient molecular dynamics simulations on GPUs across a wide range of system sizes. We demonstrate the speed and accuracy by running long trajectories for NaCl and obtaining well-converged Green-Kubo estimates of the thermal conductivity.
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