Abstract: In the modified cell-linked list method, the reduction in cell sizes results in the reduction of communication loads and calculation costs of distance between particles, the requirements of more neighboring cells. The multi cell molecular dynamics (MD) method is a parallel one that is widely used for MD simulation. This paper applied the key idea of modified cell-linked list method to the multi cell MD method, derived a performance evaluation model for the MD simulation and proposed an optimal model for the acceleration of Ml)simulation according to that. The experimental resups show that cell sizes which arc optimized by using the optimal model, can improve the performance of molecular dynamics simulation.

Key words: Parallel computing, Cell-linked list method, Multi-cell MD method, Performance evaluation, Cell size optimization