Accelerated molecular dynamics simulation of Silicon Crystals on TaihuLight using OpenACC

The Sunway TaihuLight with the theoretical peak performance of 125PFlop/s is now ranked third in the TOP500 list. It provides a high-level programming model named OpenACC, which extends the OpenACC 2.0 standard with some customized extensions. We assess the performance of the extended programming model and the SW26010 heterogeneous many-core processor for running molecular dynamics (MD) simulation of solid covalent crystals using many-body potentials, such as the Tersoff potentials. Considering the special architecture of the SW26010 processor, we implement the porting of the MD simulation of silicon crystals using the Sunway OpenACC under the guidance of the extended Amdahl's law. Since the Sunway OpenACC compiler cannot deal with the performance bottleneck of the MD simulation of silicon crystals, we implement two primary optimizations including designing the software cache and minimizing the access frequency of the main memory on an intermediate version of the code generated by the compiler. Experimental results indicate that a single-process many-core speedup of 12.89x can be achieved by using manual optimization strategies. Compared with the execution time of the serial version on Intel (R) Xeon (R) CPU E5-2620 v4 processor, 8.7x speedup can be achieved. (C) 2020 Elsevier B.V. All rights reserved.