Minisymposium Presentation

Multiscale molecular dynamics workflows, such as MuMMI, integrate coarse-grain and all-atom simulations to model complex biomolecular systems, but they introduce substantial data movement and synchronization challenges. In this talk, we present Analytics4X (A4X), a modular benchmarking framework that models producer-consumer patterns using state machine abstractions. Focusing on one-to-one data movement, we evaluate performance on LLNL’s Corona supercomputer across storage systems, including Lustre and DYAD. Results show that DYAD’s adaptive synchronization and efficient communication can deliver a speedup of up to 194×, offering key insights for building scalable, ML-driven MD workflows with tightly coupled simulation and analysis.