Coupling Complementary Simulations for Combined Performance and Energy Optimization

arXiv:2606.09356v1 Announce Type: new Abstract: Polymer simulations are among the most computationally demanding workloads in soft-matter research, often requiring days of execution and high energy consumption to achieve physically meaningful results. In this work, we address these challenges through the coupling and optimization of two complementary simulation frameworks: the Uneyama-Doi Model (UDM) and the SOft coarse-grained Monte Carlo Acceleration (SOMA). UDM efficiently propagates concentration fields at the continuum level, while SOMA resolves chain-scale thermal fluctuations via particle-based Monte Carlo dynamics. Each model was individually optimized for GPU execution using kernel fusion, memory coalescing, asynchronous random-number generation yielding up to 70% (UDM) and 80% (SOMA) performance improvement. The coupling is performed through our proposed coordinator library that orchestrates data exchange and synchronizes time-stepping across multiple GPUs. Further management of coupling workload distribution enabled a 13x overall speedup and 24.5x reduction in total energy usage compared to the SOMA baseline, i. e., 96% energy saving. The proposed hybrid approach maintains the same scientific fidelity while drastically reducing the computational and energy footprint, showcasing the potential of energy-aware, cross-application co-design for sustainable high-performance simulations