Algorithmic and GPU enhancements for molecular dynamics in Cabana and LAMMPS
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)
The focus of this milestone was to implement and test new algorithms and optimizations for improved GPU performance by molecular dynamics (MD) and related particle codes. The work was done in the CoPA Cabana library, the CabanaMD mini-app which uses Cabana to implement and benchmark prototypical MD models, and the LAMMPS MD code which is used by the ECP EXAALT project as well as for materials modeling generally. Efforts included (a) implementation of new or optimized algorithms for fundamental MD kernels like neighbor-list building and FFTs which are also widely used in other particle methods, (b) performance testing of data structure layouts for both simple pairwise and computationally intense neural network potentials, (c) optimizations aimed at improving GPU performance for models with small atom counts, and (d) optimizations specific to the SNAP interatomic potential due to its importance for the EXAALT project.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE National Nuclear Security Administration (NNSA)
- DOE Contract Number:
- 89233218CNA000001
- OSTI ID:
- 1856126
- Report Number(s):
- LA-UR-22-22543
- Country of Publication:
- United States
- Language:
- English
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OSTI ID:1804981