Due to computational cost, simulation software is confronted with the need to always use optimal building blocks — data structures, solver algorithms, parallelization schemes, and so forth — in terms of efficiency, while it typically needs to support a variety of hardware architectures. AutoPas implements the computationally most expensive molecular dynamics (MD) steps (e.g., force calculation) and chooses on-the-fly, i.e., at run time, the optimal combination of the previously mentioned building blocks. We detail decisions made in AutoPas to enable the interplay with MPI-parallel simulations and, to our knowledge, showcase the first MPI-parallel MD simulations that use dynamic tuning. We discuss the benefits of this approach for three simulation scenarios from process engineering, in which we obtain performance improvements of up to 50%, compared to the baseline performance of the highly optimized ls1 mardyn software.

由于计算成本高昂，仿真软件面临着始终要在效率方面始终使用最佳构建块（数据结构，求解器算法，并行化方案等）的需求，而仿真软件通常需要支持各种硬件体系结构。AutoPas实现了计算上最昂贵的分子动力学（MD）步骤（例如，力计算），并即时（即在运行时）选择了上述构建基块的最佳组合。我们详细介绍了AutoPas中做出的使与MPI并行仿真相互影响的决策，并且据我们所知，展示了首个使用动态调整的MPI并行MD仿真。我们针对过程工程的三个模拟场景讨论了这种方法的优势，在这些场景中，我们获得了高达50％的性能提升，