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 (2020) [50]), into a new user package HSMA for the molecular dynamics simulation engine LAMMPS. The is designed efficient accurate modeling of electrostatic interactions in 3D 2D periodic systems with dielectric effects at O(N) cost. implementation hybrid MPI OpenMP parallelized compatible existing LAMMPS functionalities. vectorization technique following AVX512 instructions adopted acceleration. To establish validity our implementation, we have presented extensive comparisons to widely used particle-particle particle-mesh (PPPM) algorithm other solvers. With proper choice parameters parallelization setup, enables calculations that especially mismatch. Program Title: CPC Library link program files: https://doi.org/10.17632/z39zyh573s.1 Developer's repository link: https://github.com/LiangJiuyang/HSMA-Harmonic-surface-mapping-algorithm-in-LAMMPS Licensing provisions: GPLv3 Programming language: C++ Nature problem: Evaluation long-range charged system fully condition or confined by planar interfaces. Solution method: Harmonic Surface Mapping (HSMA), which combines image-charge method harmonic surface mapping converts contribution infinite images finite number charges on an auxiliary sphere, works both partially interfaces, achieving truly linear complexity employing multipole method. Our can be applied general all-atom simulations broad range complex fluids under confinement. Additional comments including restrictions unusual features: Hybrid plus high-performance computing. provide vector optimization using Intel MKL library further Parallel Studio required these techniques.