On-the-fly clustering for exascale molecular dynamics simulations.

This slide presents a detailed overview of the test case utilized in our analysis. Similar to the previous scenario, we examined the algorithm developed by Killian, which represents a worst-case situation characterized by numerous connected components that are sparsely distributed across the domain. This algorithm demonstrates excellent scalability when handling many small connected components that are uniformly distributed throughout the simulation domain.

However, in this instance, we observe a significant connected component that extends widely. This phenomenon occurs due to the presence of numerous filaments that link groups of atoms together, resulting in a more complex structure within the simulation.