A GPU-based Large-scale Monte Carlo Simulation Method for Systems with Long-range Interactions

摘要

In this work we present an efficient implementation of Canonical Monte Carlosimulation for Coulomb many body systems on graphics processing units (GPU).Our method takes advantage of the GPU Single Instruction, Multiple Data (SIMD)architectures. It adopts the sequential updating scheme of Metropolisalgorithm, and makes no approximation in the computation of energy. It reachesa remarkable 440-fold speedup, compared with the serial implementation on CPU.We use this method to simulate primitive model electrolytes. We measure veryprecisely all ion-ion pair correlation functions at high concentrations, andextract renormalized Debye length, renormalized valences of constituent ions,and renormalized dielectric constants. These results demonstrate unequivocallyphysics beyond the classical Poisson-Boltzmann theory.