Re: [AMBER] Possible concerns regarding future availability of cost effective NVIDIA GPU systems for running AMBER

From: Dow Hurst <>
Date: Fri, 8 Dec 2017 14:34:47 -0500

I think the new Nvidia Titan V just announced
would have some positive impact on the possibility of the development of
Amber on GPUs for the Volta architecture. Seems that a $3K card, even
though expensive, is much more in reach than the original $10K card. The
price will drop as time passes making it even more accessible. What kind of
improvements to Amber could be made within the scope of the Titan V? I
understand it won't have any SLI connections and is still focused on
computation rather than gaming. Would Scott Le Grand's comment still hold

"*What NVIDIA will miss out on is beating Anton with one or two DGX-1Vs.
That's something I think could be achieved in a matter of months, but it
requires rewriting the inner loops from the ground up to parallelize
everything across multiple GPUs (especially the FFTs), switching to one
process per server with thread per GPU (Volta is the first GPU where how
one invokes things matters), and atomic synchronization between kernels
instead of returning to the CPU*."

⚛Dow Hurst, Research Scientist
       340 Sullivan Science Bldg.
       Dept. of Chem. and Biochem.
       University of North Carolina at Greensboro
       PO Box 26170 Greensboro, NC 27402-6170

On Mon, Oct 30, 2017 at 2:57 PM, Ross Walker <> wrote:

> Dear All,
> In the spirit of open discussion I want to bring the AMBER community's
> attention to a concern raised in two recent news articles:
> 1) "Nvidia halts distribution partners from selling GeForce graphics cards
> to server, HPC sectors" -
> a20171027PD200.html
> 2) "Nvidia is cracking down on servers powered by Geforce graphics cards"
> -
> I know many of you have benefitted greatly over the years from the GPU
> revolution that has transformed the field of Molecular Dynamics. A lot of
> the work in this field was provided by people volunteering their time and
> grew out of the idea that many of us could not have access to or could not
> afford supercomputers for MD. The underlying drive was to bring
> supercomputing performance to the 99% and thus greatly extend the amount
> and quality of science each of us could do. For AMBER this meant supporting
> all three models of NVIDIA graphics card, Geforce, Quadro and Tesla in
> whatever format or combination, you the scientist and customer, wanted.
> In my opinion key to AMBER's success was the idea that, for running MD
> simulations, very few people in the academic field, and indeed many R&D
> groups within companies, small or large, could afford the high end tesla
> systems, whose price has been steadily going up substantially above
> inflation with each new generation (for example the $149K DGX-1). The
> understanding, both mine and that of the field in general, has essentially
> always been that assuming one was willing to accept the risks on
> reliability etc, use of Geforce cards should be perfectly reasonable. We
> are not after all running US air traffic control, or some other equally
> critical system. It is prudent use of limited R&D funds, or in many cases
> tax payer money and we are the customers after all so should be free to
> choose the hardware we buy. NVIDIA has fought a number of us for many years
> on this front but mostly in a passive aggressive stance with the occasional
> personal insult or threat. As highlighted in the above articles with the
> latest AI bubble they have cemented a worrying monopoly and are now getting
> substantially more aggressive, using this monopoly to pressure suppliers to
> try to effectively ban the use of Geforce cards for scientific compute and
> restrict what we can buy to Tesla cards, that for the vast majority of us
> are simply out of our price range.
> In my opinion this a very worrying trend that could hurt us all and have
> serious repercussions on all of our scientific productivities and the field
> in general. If this is a concern to you too I would encourage each of you
> to speak up. Contact people you know at NVIDIA and make your concerns
> heard. I am concerned that if we as a community do not speak up now we
> could see our field be completely priced out of the ability to make use of
> GPUs for MD over the next year.
> All the best
> Ross
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Received on Fri Dec 08 2017 - 12:00:02 PST
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