Re: [AMBER] Purchase second GPU for AMBER?

From: Ross Walker <>
Date: Fri, 16 Jan 2015 12:09:59 -0800

Hi Orion,

The GTX780 is now end of line so you may have trouble purchasing a second one. It is fine to mix different GPUs in the same box, that's what I like so much about NVIDIA's unified drivers, but I would not recommend running a single calculation across two GPUs of different specs - this is untested and your mileage will vary. However, you can run two independent simulations at the same time, one on each GPU and these will run fine without interfering with each other.

I'd recommend going with a GTX980 since that's what replaced the 780 - the underlying hardware (the chip) is very different though so I really would not recommend spanning it for a single calculation - you'll also need to recompile everything with CUDA 6.5 for the 980 to work. Your other option is to see if you can still get hold of a 780 - some places may still have them in stock. Exxact ( has a few still available I believe.

One thing you should check is that your power supply is beefy enough for the two GPUs. I would say 1000W (silver) is probably the minimum and 1200W Gold or Platinum would probably be a better choice.

Hope that helps.

All the best

> On Jan 15, 2015, at 9:34 PM, orion shih <> wrote:
> Hi,
> Our group is using single GTX780 accelerated pmemd and planning to purchase
> a second GPU to speed up the simulation more. As for the buying choice, is
> it recommended to buy another GTX780 or we can buy better ones if we want
> to run single job across two GPUs? Since all benchmark data of multiple GPU
> tests use the same GPUs I am not sure if two different GPUs can run in
> parallel efficiently.
> Thanks for any help
> Orion Shih, Ph.D.
> Postdoctoral Associate
> National Synchrotron Radiation Research Center
> 101 Hsin-Ann Road, Room L204
> Hsinchu 30076, Taiwan
> Tel : +886-3-578-0281, ext-5204
> or
> _______________________________________________
> AMBER mailing list

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Received on Fri Jan 16 2015 - 12:30:03 PST
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