Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session D60: Emerging Trends in Molecular Dynamics Simulations and Machine Learning I
3:00 PM–5:48 PM,
Monday, March 6, 2023
Room: Room 419
Sponsoring
Unit:
DCOMP
Chair: Priya Vashishta, University of Southern California
Abstract: D60.00005 : Billions of Atoms with Machine Learning Interatomic Potentials: Application to Direct Heterogeneous Reactive Dynamics
4:12 PM–4:24 PM
Presenter:
Anders Johansson
(Harvard University)
Authors:
Anders Johansson
(Harvard University)
Yu Xie
(Harvard University)
Cameron J Owen
(Harvard University)
Jin Soo Lim
(Harvard University)
Lixin Sun
(Harvard University)
Jonathan P Vandermause
(Harvard University)
Boris Kozinsky
(Harvard University)
FLARE combines the atomic cluster expansion with a sparse Gaussian process. Bayesian uncertainties enable efficient training with active learning and uncertainty-aware, large-scale molecular dynamics simulations. 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. Using 27336 GPUs, we demonstrate state-of-the-art scaling and performance in micrometer-scale heterogeneous catalysis simulations with up to half a trillion atoms [1].
[1] arXiv:2204.12573
Follow Us |
Engage
Become an APS Member |
My APS
Renew Membership |
Information for |
About APSThe American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics. |
© 2024 American Physical Society
| All rights reserved | Terms of Use
| Contact Us
Headquarters
1 Physics Ellipse, College Park, MD 20740-3844
(301) 209-3200
Editorial Office
100 Motor Pkwy, Suite 110, Hauppauge, NY 11788
(631) 591-4000
Office of Public Affairs
529 14th St NW, Suite 1050, Washington, D.C. 20045-2001
(202) 662-8700