Abstract: A 3D grinding molecular dynamics (MD) simulation model of monocrystal silicon is established. The characteristics of MD serial program and the feasibility of parallel simulation are presented. An MD simulation parallel algorithm in which the domain is decomposed twice is developed. Parallel program is made and executed. From the viewpoint of the instantaneous distribution of atoms, the mechanism of monocrystal silicon grinding process is analyzed. In addition, through the comparison of the results between the serial and the parallel simulations, it is proved that the results of the parallel simulation is reliable. From the viewpoint of simulation size and computation time, the parallel program has great advantage over the serial program. In conclusion, the parallel program is effective and can be used in MD simulations of the system with different sizes.

Key words: Domain decomposition, Molecular dynamics simulation, Parallel algorithm