A parallel algorithm for electrostatic interactions based on Wolf method charge-neutral condition and modified cell-linked list method

The Wolf method and the Wolf method charge-neutral condition proposed by Yonezawa ensure that electrostatic interactions are short-ranged. In the modified cell-linked list method, the performances of parallel systems increase or decrease by reducing the cell size. Both the multi-cell MD method and the modified cell-linked list method are the effective short-range force parallel computing methods. In this article, we apply these key ideas from both the Wolf method charge-neutral condition and the modified cell-linked list method to the multi-cell MD method, and propose a model and a method for an optimization calculation of electrostatic interactions. The optimization variable is the total number of force calculations, depends on the number of particles, the number of processors, the cutoff radius and the cell size. Results show that our optimization model is correct, that our method using the optimization model and the Wolf method charge-neutral condition ensures the high performance, because it has all the advantages of three methods.