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

From: Scott Le Grand <>
Date: Mon, 30 Oct 2017 12:29:30 -0700

This is for real guys. DGX-1V is *spectacular* but most entrepreneurs,
hackers, researchers, and students simply cannot afford it. Without an
affordable Volta GPU, IMO a large fraction of the CUDA ecosystem will
bitrot. Existing CUDA code does not compile cleanly under CUDA 9 anymore.
Pmemd.cuda itself doesn't even work on SM 7 (Volta) unless one forces
legacy compilation, a feature NVIDIA states will go away soon. recently, I
refactored the code so that it compiled without warnings and errors, and it
crashes on Volta.

What this means is that Volta is the end of the line for pmemd.cuda.
Whatever is going on is above my pay grade and my free cycles to address.
At my end, I have begun a clandestine effort to get AMBER running on AMD
GPUs. At your ends, you need to think about the future. It's been a great
8 years, but nothing lasts forever.

In a world where NVDA hadn't stopped caring about its own developers in
favor of #DerpAllTheThings, there would be a GTX Titan XV on which we could
figure this out and fix it. Instead, you guys are faced with either paying
$150K upfront plus hosting costs or $25/hr on AWS. I don't see how pro
bono CUDA development remains a good idea in that world for anyone.


On Mon, Oct 30, 2017 at 11:57 AM, 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 Mon Oct 30 2017 - 13:00:02 PDT
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