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GROMACS Unplugged: How Power Capping and Frequency Shapes Performance on GPUs
Ayesha Afzal, Anna Kahler, Georg Hager, Gerhard Wellein
https://arxiv.org/abs/2510.06902 https://…

GROMACS Unplugged: How Power Capping and Frequency Shapes Performance on GPUs
Molecular dynamics simulations are essential tools in computational biophysics, but their performance depend heavily on hardware choices and configuration. In this work, we presents a comprehensive performance analysis of four NVIDIA GPU accelerators -- A40, A100, L4, and L40 -- using six representative GROMACS biomolecular workloads alongside two synthetic benchmarks: Pi Solver (compute bound) and STREAM Triad (memory bound). We investigate how performance scales with GPU graphics clock freque…