[gmx-users] Re: CUDA with QUADRO GPUs

Ramon Crehuet Simon ramon.crehuet at iqac.csic.es
Tue Jun 18 10:22:11 CEST 2013

Dear Szilard,
Thanks for your message. Your help is priceless and helps advance science more than many publications. I extend that to many experts who kindly and promptly answer questions in the mailing list. I wish that could be valued when evaluating a CV. Sorry for the digression...
The visualization I had in mind was the one most of us do: MD trajectories of biomolecules. In particular I use VMD. From you message, I deduce that a GTX card would work as good as a quadro for a much lower price. Right?
The problem is that most worksations come with quadro cards, not GTX. In particular I was looking at Dell precision workstation. If you want a GTX card you have to go to a gaming PC. Which is probably ok if the administration understands it... :-)
The GTX cards lack ECC. Is that an issue for running gromacs? or the memory errors only result in adding a negligible stochastic term to the dynamics?
Thanks again,

Message: 5
Date: Tue, 18 Jun 2013 00:20:00 +0200
From: Szil?rd P?ll <szilard.pall at cbr.su.se>
Subject: Re: [gmx-users] CUDA with QUADRO GPUs?
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
	<CANnYEw7Y3Otq2zGG8G9E7+q=oa8tRZWLY31zYT6mAyE9u1f-sA at mail.gmail.com>
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Dear Ramon,

Compute capability does not reflect the performance of a card, but it
is an indicator of what functionalities does the GPU provide - more
like a generation number or feature set version.

Quadro cards are typically quite close in performance/$ to Teslas with
roughly 5-8x *lower* "GROMACS bang for the buck" compared to consumer
(GTX) cards. You can find a bit more detailed and more general
explanation here: http://goo.gl/80cQQ

More concretely, the K4000 is roughly as fast as a GTX 650 Ti, a
low-end consumer GPU (~120 Eur), for ~6x the price. For the price of
the K4000 one can get a high-end card, e.g the GTX780 which is among
the fastest NVIDIA GPUs to date (close to the Tesla K20 in single
precision). Hence, unless you really *need* the capabilities of a
Quadro card, that is if the visualization you are referring to means
CAD or similar *professional* graphics work, I suggest getting
consumer cards.

If you want to compare cards, from the point of view of GROMACS 4.6,
pretty much the only thing that matters is the number of cores (or
multiprocessors) times the GPU clock frequency. Note that comparing
cards between different generations (different "major" compute
capability) is not as straightforward.


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