Kokkos Package -- Targeting Next-Generation Platforms in LAMMPS

Power consumption is becoming a limiting factor in high performance computing. Using accelerators like GPUs and Xeon Phis can help reduce power consumption. However maintaining several different accelerator packages in LAMMPS is burdensome. Kokkos, developed at Sandia, allows the same code to run on different accelerators. A significant portion of LAMMPS has been ported to use Kokkos, and we show results for a Lennard-Jones (LJ) and an embedded atom model (EAM) benchmark using Kokkos versus other accelerator packages in LAMMPS on both a GPU and a Xeon Phi. Results for the LJ system on the GPU are quite promising. The Kokkos EAM pair-style could be optimized further.

Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-AC04-94AL85000.