An Efficient Multi-cell Molecular Dynamics Method
The multi-cell MD(molecular dynamics) method is a parallel method that is widely used for molecular dynamics simulations.Because the numbers of message passing calls of the multi-cell MD methods with different interaction paths are different with each other,it can use the interaction paths and optimize the number of message passing calls.A way for the design of efficient parallel method is to optimize the number of message passing calls.Therefore,in this paper,we study sixteen different interaction paths and its models that quantify the number of message passing calls,determine a best one which ensures high performance communication and high load balancing,from them.Experimental results show that the averaging correctness of our models is 99.1391%,and the parallel efficiency per a time step of that is increased about 5.16% than the HS method,the increment of processor number and the optimization of the cutoff radii improve the parallel efficiency.