Parallelization in classical molecular dynamics simulation and applications

摘要

Over the last four decades, molecular dynamics simulation has been a well-established technique to study a wide variety of physical phenomena. The technique basically involves solving the equations of motion of a system of particles (e.g., atoms or even stars interacting via a potential), and following their trajectories. At a microscopic level, MD simulations have been extensively used in the study of the structures and dynamics, phase transitions and thermodynamic properties of solids and liquids. Simulations of thermal and high-pressure processes (often beyond laboratory conditions), shock-stress propagation and defect dynamics have provided unique insights into material properties. This review paper will briefly discuss the parallelization of our in-house code and its uses at the BARC parallel computer. (c) 2006 Elsevier B.V. All rights reserved.