Re: Consulting about buying new hardware (GPU)

From: JC Gumbart (
Date: Tue Jul 10 2018 - 09:45:27 CDT

I just did a test with a 382k-atom system on a p100 and a v100, each with 8 cpus. I get the same performance for NAMD on both (~5.3 ns/day), indicating that it’s CPU-starved. With the p100, the GPU utilization is 33%, while with the v100, its 20%. I doubt that 16 cores would change this comparison enough to differentiate the two.


> On Jul 10, 2018, at 4:44 PM, michael zhenin <> wrote:
> Hi all,
> We are interested in buying new GPU card for simulating relatively big systems (more than 300K atoms) using NAMD 2.12 version.
> Currently we have one P100 card (with 16 "real" cpu cores) that is quite fast - around 10 ns/day for that system size.
> We were wondering if there is any recommendation/experience with other cards that will speed up the simulation time. Specifically, V100 PCIE, TITAN-V ,or GTX-1080TI.
> Many thanks,
> Michael.

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