Hello David,
thanks a lot for your detailed answer!
Sincerely,
Nick
------------------------------
Message: 8
Date: Mon, 23 Apr 2018 08:59:46 -0400
From: David Cerutti <dscerutti.gmail.com>
Subject: Re: [AMBER] Amber18 and Titan V graphic cards
To: AMBER Mailing List <amber.ambermd.org>
Message-ID:
<CAEmzWj0T1x8r0hxn7GO9W0F0v+jd49=sC4jH2-mFJ_bC4-zshQ.mail.gmail.com>
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We are presently getting very good performance out of the Titan-V cards,
although we have noticed some temperature sensitivity in the performance so
stuffing a block full of eight of the things may not be the best use of
them. If you are looking simply for price per quantity of simulation, the
best buy is still the GTX-1080Ti, although the new Titan-Vs are going to
run about 75% faster within the same power envelope. The Titan-V is
impressive for its ability to deliver all of that performance in full
double-precision, and while Amber's production code remains Single
Precision / Fixed Precision, if you have other codes that need full double,
it's quite a card.
With regard to the warnings that were posted earlier on the website, we
have revised them and tempered the comments as none of our other
investigations have yielded any spurious results. The only cards to get
abnormal, inconsistent results were all housed at one site, and no other
investigator has yet reproduced the problem. I did get something odd
myself when I tried to run cases that used 99% of the card's memory, namely
a memory fault followed by a simulation crash, but this can probably be
attributed to the card's own driver using a small amount of the memory just
like your OS utilizes something like 10% of the total RAM (the GPU driver
is probably using much less than 10%, but if any two applications ever
request more than the device can allocate at any given time, there's no
disk on the card for the rest to page into). So, if you want really high
speed and you want it now, the Titan-V is about 50% faster than a GP100 for
less than half the unit cost. If you want a massive number of simulations,
you can get up to four GTX-1080Ti cards for the price of the one Titan-V.
If you can wait another quarter or two, NVIDIA will probably come out with
their new Volta-based GTX soon, which will probably come in cheaper than
the Titan-V and beat the GTX-1080Ti in terms of FLOPS / dollar.
The prices are all kind of inflated for now, thanks to coin farming. Just
pray there's no war on the Korean Peninsula, then the party would really be
over.
Dave
On Mon, Apr 23, 2018 at 8:24 AM, Nikolay N. Kuzmich <nnkuzmich.gmail.com>
wrote:
> Dear Amber users and developers,
>
> I would like to ask you if there is any information available
> regarding the Amber 18 performance on Titan V card.
> So according to the previous reports would it be any risk
> of buying it for running MD on Amber 18?
>
> Sincerely,
> Nick
>
> Nikolay Kuzmich
> Department of Drug Safety,
> Research Institute of Influenza,
> WHO National Influenza Centre of Russia,
> 15/17 Professor Popov St.,
> Saint-Petersburg
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Received on Thu Apr 26 2018 - 06:30:04 PDT
