LAMMPS-KOKKOS: Performance Por table Molecular Dynamics Across Exascale Architectures
Abstrak
Since its inception in 1995, LAMMPS has grown to be a world-class molecular dynamics code, with thousands of users, over one million lines of code, and multi-scale simulation capabilities. We discuss how LAMMPS has adapted to the modern heterogeneous computing landscape by integrating the Kokkos performance portability library into the existing C++ code. We investigate performance portability of simple pairwise, many-body reactive, and machine-learned force-field interatomic potentials. We present results on GPUs across different vendors and generations, and analyze performance trends, probing FLOPS throughput, memory bandwidths, cache capabilities, and thread-atomic operation performance. Finally, we demonstrate strong scaling on three exascale machines – OLCF Frontier, ALCF Aurora, and NNSA El Capitan – as well as on the CSCS Alps supercomputer, for the three potentials.CCS Concepts• General and reference→Performance; • Software and its engineering→Ultra-large-scale systems; • Computing methodologies→Parallel algorithms; Massively parallel algorithms; Distributed algorithms; Machine learning; Molecular simulation.
Topik & Kata Kunci
Penulis (5)
A. Johansson
Evan Weinberg
Christian Trott
Megan J. McCarthy
Stan Moore
Akses Cepat
- Tahun Terbit
- 2025
- Bahasa
- en
- Total Sitasi
- 3×
- Sumber Database
- Semantic Scholar
- DOI
- 10.1145/3731599.3767498
- Akses
- Open Access ✓