Reducing "Wait GPU state copy" for single GPU runs

To add to the above, there are aspects of NH that may warrant switching to v-rescale; see e.g. section 4.4. of View of Best Practices for Foundations in Molecular Simulations [Article v1.0]

One more thing to note related to performance / efficiency: make sure that the computations like energy calculation, temperature coupling, and pressure coupling are as frequent as necessary but not more so, i.e. make sure you don’t have nstenergy=10 leftover from some legacy mdp file as the cost this can be much higher in GPU-resident runs. Also make sure that you do not have leftover nstlist values in your mdp file as this has been a free parameter (automatically bumped at runtime) but IIRC some other nst* parameters may inherit their values from an initial nstlist entry in the mdp.

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