An MPI-based GROMACS implementation of the metadynamics of paths algorithm maintains greater than 70% weak-scaling parallel efficiency up to 3,500 GPUs on a 150,000-atom membrane protein benchmark.
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Extreme scaling of the metadynamics of paths algorithm on the pre-exascale JUWELS Booster supercomputer
An MPI-based GROMACS implementation of the metadynamics of paths algorithm maintains greater than 70% weak-scaling parallel efficiency up to 3,500 GPUs on a 150,000-atom membrane protein benchmark.