A hybrid algorithm for parallel molecular dynamics simulations

作者：Mangiardi Chris M^*; Meyer R

来源：Computer Physics Communications, 2017, 219: 196-208.

DOI：10.1016/j.cpc.2017.05.020

• Molecular dynamics
• Hybrid parallelization
• SIMD
• Xeon Phi

This article describes algorithms for the hybrid parallelization and SIMD vectorization of molecular dynamics simulations with short-range forces. The parallelization method combines domain decomposition with a thread-based parallelization approach. The goal of the work is to enable efficient simulations of very large (tens of millions of atoms) and inhomogeneous systems on many-core processors with hundreds or thousands of cores and SIMD units with large vector sizes. In order to test the efficiency of the method, simulations of a variety of configurations with up to 74 million atoms have been performed. Results are shown that were obtained on multi-core systems with Sandy Bridge and Haswell processors as well as systems with Xeon Phi many-core processors.

• 出版日期2017-10