The International Conference for High Performance Computing, Networking, Storage, and Analysis
The International Conference for High Performance Computing, Networking, Storage, and Analysis
Workshop: 2025 International Workshop on Performance, Portability, and Productivity in HPC (P3HPC)
Authors: Anders Johansson (Sandia National Laboratories); Evan Weinberg (NVIDIA Corporation); and Christian Trott, Megan McCarthy, and Stan Moore (Sandia National Laboratories)
Abstract: 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.
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