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Have you done any molecular dynamics benchmarks? If so, what kind/what system? I'd be very interested to see those.

If you haven't, I could probably contribute some strong and weak scaling testcases.

We've only done cursory evaluation of NAMD scaling. We saw a 7X improvement going from a non-GPU system to remote GPUs located in a different datacenter over shared 10g. We're not sure if that was with a representative dataset (MD is not our skill set), so if you can help us with a case study we'd be excited to work with you. Please do contact me.

I sent you a message with some more info and my email via the contact form at bitfusion.io

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