  We implement two recently developed fast Coulomb solvers, HSMA3D [J. Chem.
Phys. 149 (8) (2018) 084111] and HSMA2D [J. Chem. Phys. 152 (13) (2020)
134109], into a new user package HSMA for 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 the 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 outperform the standard
PPPM in speed for a wide range of particle numbers.
