Parallel computation of large-scale molecular dynamics simulations

Abstract

A large-scale parallel computation is extremely important for MD (molecular dynamics) simulation, particularly in dealing with atomistic systems with realistic size comparable to macroscopic continuum scale. We present a new approach for parallel computation of MD simulation. The entire system domain under consideration is divided into many Eulerian subdomains, each of which is surrounded with its own buffer layer and to which its own processor is assigned. This leads to an efficient tracking of each molecule, even when the molecules move out of its subdomain. Several numerical examples are provided to demonstrate the effectiveness of this computation scheme.