MIC acceleration of short-range molecular dynamics simulations
Qiang Wu, Canqun Yang, Tao Tang, Liquan Xiao · 2013
Heterogeneous systems containing accelerators such as GPUs or co-processors such as Intel MIC are becoming more prevalent due to their ability of exploiting large-scale parallelism in applications. In this paper, we have developed a hierarchical parallelization scheme for molecular dynamics simulations on CPU-MIC heterogeneous systems. The scheme exploits multi-level parallelism combining (1) task-level parallelism using a tightly-coupled division method, (2) thread-level parallelism employing spatial-decomposition through dynamically scheduled multi-threading, and (3) data-level parallelism via SIMD technology.