Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session T62: Computational Methods for Statistical Mechanics: Advances and Applications II
11:30 AM–1:42 PM,
Thursday, March 9, 2023
Room: Room 417
Sponsoring
Unit:
DCOMP
Chair: Ying Wai Li, Los Alamos National Laboratory
Abstract: T62.00005 : The LAMMPS particle simulation package: Bringing together innovative physics models, machine-learning interatomic potentials, and extreme-scale computing resources*
12:42 PM–1:18 PM
Presenter:
Aidan P Thompson
(Sandia National Laboratories)
Author:
Aidan P Thompson
(Sandia National Laboratories)
In this talk, I will review some recent capabilities added to the LAMMPS code, such as the ability to estimate local continuum thermomechanical properties of condensed phases from time- and volume-averaged microscopic observables for arbitrary interatomic potentials. I will then describe several recent scientific applications of LAMMPS that combine innovative physics models[4], machine-learning interatomic potentials, and extreme scale computing resources.
[1] Thompson et al., Comp. Phys. Comm., 271:108171, 2022. DOI 10.1016/j.cpc.2021.108171 [2] Thompson et al., J. Comp. Phys., 285:316, 2015. DOI 10.1016/j.jcp.2014.12.018 [3] Lysogorskiy, npj Comp. Mat. 7:1, 2021. DOI 10.1038/s41524-021-00559-9 [4] Tranchida, Plimpton, Thibaudeau, and Thompson, J. Comp. Phys., 372:406, 2018. DOI 10.1016/j.jcp.2018.06.042
*
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