HSMA: An O(N) electrostatics package implemented in LAMMPS

We implement two recently developed fast Coulomb solvers, HSMA3D (Zhao et al. (2018) [49]) and HSMA2D (Liang et al. (2020) [50]), into a new user package HSMA for the molecular dynamics simulation engine LAMMPS. The HSMA package is designed for efficient and accurate modeling of electrostatic interactions in 3D and 2D periodic systems with dielectric effects at O(N) cost. The implementation is hybrid MPI and OpenMP parallelized and compatible with existing LAMMPS functionalities. The vectorization technique following AVX512 instructions is adopted for acceleration. To establish the validity of our implementation, we have presented extensive comparisons to the widely used particle-particle particle-mesh (PPPM) algorithm in LAMMPS and other dielectric solvers. With the proper choice of algorithm parameters and parallelization setup, the package enables calculations of electrostatic interactions that is efficient especially for systems with dielectric mismatch.