A random batch Ewald method for charged particles in the isothermal-isobaric ensemble
Abstract
We develop an accurate, highly efficient and scalable random batch Ewald (RBE) method to conduct simulations in the isothermal-isobaric ensemble (the NPT ensemble) for charged particles in a periodic box. After discretizing the Langevin equations of motion derived using suitable Lagrangians, the RBE method builds the mini-batch strategy into the Fourier space in the Ewald summation for the pressure and forces so the computational cost is reduced from to per time step. We implement the method in the LAMMPS package and report accurate simulation results for both dynamical quantities and statistics for equilibrium for typical systems including all-atom bulk water and a semi-isotropic membrane system. Numerical simulations on massive supercomputing cluster are also performed to show promising CPU efficiency of RBE.
Cite
@article{arxiv.2110.14362,
title = {A random batch Ewald method for charged particles in the isothermal-isobaric ensemble},
author = {Jiuyang Liang and Pan Tan and Liang Hong and Shi Jin and Zhenli Xu and Lei Li},
journal= {arXiv preprint arXiv:2110.14362},
year = {2022}
}