Abstract:

Dissipative particle dynamics (DPD) simulation is an important computational simulation method to investigate the dynamic characteristics of the fluid. We design and carry out an Intel MIC platform-based large-scale dissipative particle dynamics simulation. The design combines the characteristics of DPD simulation and the features of MIC platform. The critical codes of DPD simulation such as neighbor list building and calculation of short-range force are designed with the vector optimization. A load balancing mechanism of tasks between the CPU and MIC co-processors is applied to support the load balancing control of the number of threads within a MPI process. The performance analysis on a prototype program and LAMMPS integration program is compared, and the experimental data show the effectiveness of introducing relevant optimization technologies. This work lays the foundation for further research on molecular dynamics simulations on MIC many-core platform.

Key words: dissipative particle dynamics, many-core, GPU, molecular dynamics