论文信息 - Parallelization and Optimization of Molecular Dynamics Simulation on Many Integrated Core

Parallelization and Optimization of Molecular Dynamics Simulation on Many Integrated Core

Molecular dynamics (MD) simulations are useful in various areas. In this paper, we parallelize and optimize the grid-based MD algorithm on Many Integrated Core (MIC) Architecture. To get full play of the hardware and accelerate computation of MD simulation, we design the parallel structure using multi-threads with OpenMP. Also, various or method such as Array Notification, intrinsic and so on are used to vectorize the application according to the character of MIC for a higher performance. Due that multi-core is also a trendy of CPU and High Performance Computing, our method can be followed by other similar applications and provide a more choice.

Qian Yin | Ping Guo | Ruiyi Luo

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