New blog post on maximizing GROMACS throughput on GPUs

Dear GROMACS users,

To address a frequently asked question, Szilárd Páll and I have just published a blog article that shows how to maximize GROMACS throughput on GPUs when running multiple simulations. It shows that, when running many small simulations, quite dramatic throughput improvements can be achieved by running multiple simulations per GPU, provided you use the NVIDIA MPS and/or MIG facilities. It gives detailed instructions on how to do this. I hope it is useful for some of you; the link is here:

Best regards,

Alan Gray

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