Does anyone have experience running GROMACS on GPU's on Oak Ridge National Labs Titan or Summit machines, especially parallelization over multiple GPUs? I'm looking at applying for allocations there, and am interested in experiences that people have had. We're probably mostly looking at systems in the 100-200K atoms range, but we need to get to long timescales (multiple microseconds, at least) for some of the phenomena we are looking at.
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