MaMiCo: Transient multi-instance molecular-continuum flow simulation on supercomputers

We present extensions of the macro-micro-coupling tool MaMiCo, which was designed to couple continuum fluid dynamics solvers with discrete particle dynamics. To enable local extraction of smooth flow field quantities especially on rather short time scales, sampling over an ensemble of molecular dynamics simulations is introduced. We provide details on these extensions including the transient coupling algorithm, open boundary forcing, and multi-instance sampling. Furthermore, we validate the coupling in Couette flow using different particle simulation software packages and particle models, i.e. molecular dynamics and dissipative particle dynamics. Finally we demonstrate the parallel scalability of the molecular-continuum simulations by using up to 65 536 compute cores of the supercomputer Shaheen II located at KAUST.

The previous version of this program (AEYW_v1_0) may be found at http://dx.doi.org/10.1016/j.cpc.2015.10.029

本报告提出了宏观-微观耦合工具MaMiCo的扩展版本，该工具旨在将连续流体动力学求解器与离散粒子动力学相结合。为便于在较短的时标内局部提取平滑流场量，引入了分子动力学模拟集的采样方法。我们详细阐述了这些扩展，包括瞬态耦合算法、开放边界强迫以及多实例采样。此外，我们利用不同的粒子模拟软件包和粒子模型，例如分子动力学和耗散粒子动力学，在库埃特流中验证了耦合效果。最终，通过利用位于KAUST的超级计算机Shaheen II高达65,536个计算核心，我们展示了分子-连续体模拟的并行可扩展性。先前版本的程序（AEYW_v1_0）可查阅于http://dx.doi.org/10.1016/j.cpc.2015.10.029。