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A efficient algorithm for molecular dynamics simulation on hybrid CPU-GPU computing platforms

In this article, an efficient parallel algorithm for a hybrid CPU-GPU platform is proposed to enable large-scale molecular dynamics (MD) simulations of the metal solidification process. The results, implemented the parallel algorithm program on the hybrid CPU-GPU platform shows better performance than the program based on previous algorithms running on the CPU cluster platform. By contrast, the total execution time of the new program has been obviously decreased. Particularly, because of the use of the modified load balancing method, the neighbor list update time is approximately zero. The parallel program based on the CUDA+OpenMP model shows a factor of 6 16-core calculation speedups compared to the parallel program based on the MPI+OpenMP model, and the optimal computational efficiency is achieved in the simulation system including 10,000,000 aluminum atoms. Finally, the good consistency between them verifies the correctness of the algorithm efficiently, by comparison of the theoretical results and experimental results.