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    Breaking Down the Parallel Performance of GROMACS, a High-Performance Molecular Dynamics Software

    GROMACS is one of the most widely used HPC software packages using the Molecular Dynamics (MD) simulation technique. In this work, we quantify GROMACS parallel performance using different configurations, HPC s...

    Måns I. Andersson, Natarajan Arul Murugan… in Parallel Processing and Applied Mathematics (2023)