Setting up GPU workstation advice

From: Lewis Martin (
Date: Sun Jan 07 2018 - 20:28:49 CST

Hi NAMDers,
I'm lucky enough to be setting up quite a high end workstation for MD
purposes. I want to check here first for any experience or advice

The CPU/GPU setup will look something like this:

CPUs: 2 x Intel Xeon E5-2673 V4: 20 cores each = 40 cores
GPUs: 2 x Nvidia GTX Titan Xp

Alternatively, I can replace each of the Titan Xp GPUs with two GTX 1080
Ti's for the same price, so 4 GPUs total.

I haven't found any reference to Titan Xp or 1080 Ti on the NAMD mailing
list. My system size is not enormous, probably 200-300k atoms, but I expect
to be running the workstation 24/7 at times.

So my question is - if anyone out there has a similar setup, can you see
any problems with this workstation?

Lambert Initiative
University of Sydney

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