GPU offload on the tested system yields 4-12x throughput and up to 15x energy-efficiency gains over CPU-only execution for gromacs, lammps, OpenGadget3, AthenaK and dealii-X, with gains sensitive to problem granularity.
J., Kutzner, C., Hess, B
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QM/MM simulations find that Glu-to-Asp mutation raises the catalytic barrier in CviUPO while Cys-to-His lowers it but may shift the enzyme toward peroxidase behavior.
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Node-Level Performance and Energy Characterization of Flagship Science Applications on SuperMUC-NG Phase 2
GPU offload on the tested system yields 4-12x throughput and up to 15x energy-efficiency gains over CPU-only execution for gromacs, lammps, OpenGadget3, AthenaK and dealii-X, with gains sensitive to problem granularity.