Adaptive Multigrid Strategy for Large-scale Molecular Mechanics Optimization

Abstract

In this paper, we present an efficient adaptive multigrid strategy for large-scale molecular mechanics optimization. The oneway multigrid method is used with inexact approximations, such as the quasi-atomistic (QA) approximation [8] or the blended ghost force correction (BGFC) approximation [36] on each coarse level, combined with adaptive mesh refinements based on the gradient-based a posteriori error estimator. For crystalline defects, like vacancies, micro-crack and dislocation, sublinear complexity is observed numerically when the adaptive BGFC method is employed. For systems with more than ten millions atoms, this strategy has a fivefold acceleration in terms of CPU time.