LAMMPS-KOKKOS: Performance Portable Molecular Dynamics Across Exascale Architectures

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.