Re: [AMBER] Provisional RTX2080 AMBER 18 Performance Numbers

From: David Cerutti <dscerutti.gmail.com>
Date: Mon, 8 Oct 2018 15:46:47 -0400

Correct--the note on the git commit even says so, although I don't expect
users to see that sort of thing. Once 2080Ti is in our hands we'll have it
tested and posted. Ross will be running some additional benchmarks today
so we can add official 2080 numbers, and the most important thing I can
think of is pretty easy to change (one line), so we may know sooner rather
than later how much performance tuning can benefit us on this peculiar
architecture. (And I do mean peculiar--even NVIDIA doesn't see this as the
new normal).

TBH, if you are considering a new GPU cluster, I would look seriously at
the Titan-V. Full double-precision calculations, $3000 per GPU. Multi-GPU
applications exist, but the peak performance point for almost anything is
going to be single GPU, and if you have people looking to do their own
custom coding then doing everything in double precision will take off one
layer of complexity. Four times as expensive as GTX-1080Ti (if you can
still get those), 1.75x the performance. It's a trade-off between time and
money.

Dave


On Mon, Oct 8, 2018 at 2:44 PM Marek Maly <marek.maly.ujep.cz> wrote:

> Hi David,
>
> thank you for web page update request, RTX 2080 is already there,
> but "RTX 2080 Ti" is still missing, why ?
>
> Because up to now just "RTX 2080" was successfully tested which
> does not guarantee, in your opinion, that the "RTX 2080 Ti" will also
> be
> OK ?
>
> Best wishes
>
> Marek
>
>
>
>
> Dne Mon, 08 Oct 2018 13:28:08 +0200 David Cerutti <dscerutti.gmail.com>
> napsal/-a:
>
> > I've queued the update for the web pages.
> >
> > DSC
> >
> >
> > On Mon, Oct 8, 2018 at 6:15 AM Marek Maly <marek.maly.ujep.cz> wrote:
> >
> >> Hi Ross,
> >>
> >> thanks for info !
> >>
> >> 1) So in your opinion two "RTX2080 Ti" in 2U or 4U server should be OK
> >> with regarding
> >> to cooling, am I right ? Probably also in this case (just 2
> >> GPUs/server) will be necessary (suitable) at least one empty PCI-E slot
> >> between the GPUs, am I right ?
> >>
> >>
> >> 2) Could be possible to add "RTX2080" and "RTX280 Ti" GPUs in the list
> >> of
> >> supported
> >> Amber18 GPUs - e.g. here http://ambermd.org/GPUHardware.php -
> soon
> >> ?
> >> We are using this www page in our HW specification, when buying some
> >> new CPU/GPU nodes.
> >>
> >> Thanks,
> >>
> >> Best wishes,
> >>
> >> Marek
> >>
> >>
> >>
> >>
> >>
> >> Dne Fri, 05 Oct 2018 15:39:30 +0200 Ross Walker <ross.rosswalker.co.uk>
> >> napsal/-a:
> >>
> >> > Hi Marek,
> >> >
> >> > My expectation for 2080TI is ~25 to 30% over 1080TI. I should have
> >> some
> >> > firm numbers in about 2 to 3 weeks. Note the cooling design is the
> >> same
> >> > so the founders/reference design cards will have the same issues with
> >> > multiple cards in a box as the RTX2080 and will need custom cooling
> >> > solutions.
> >> >
> >> > In terms of performance per dollar things do not look good due to
> >> > NVIDIA's price inflation. You are looking at a 70+% increase in price
> >> > for a ~30% increase in performance, an increase one historically has
> >> > always got for free with each new generation of hardware so I would
> >> not
> >> > exactly call the RTX2080TI a technological improvement over the
> >> 1080TI.
> >> > In real terms it is a step backwards by around 4 years.
> >> >
> >> > All the best
> >> > Ross
> >> >
> >> >> On Oct 5, 2018, at 09:17, Marek Maly <marek.maly.ujep.cz> wrote:
> >> >>
> >> >> Hi Ross,
> >> >>
> >> >> thanks a lot for this first RTX2080/Amber18 tests and important
> >> >> technical comments.
> >> >>
> >> >> I think that your "1080Ti vs 2080/Amber18" results are rather in good
> >> >> agreement
> >> >> with comparison of these two GPUs on
> >> >>
> >> >> https://www.videocardbenchmark.net/high_end_gpus.html
> >> >>
> >> >> But what I really look forward to (also because we are planning some
> >> >> HW updates ...) are Amber18 benchmarks with "RTX 2080 Ti", where
> >> seems
> >> >> to be higher difference comparing to 1080 Ti and also lets hope that
> >> >> in this actual "GTX Top model" will be also cooling a bit more
> >> >> satisfying...
> >> >>
> >> >> When do you think could be "2080 Ti/Amber18" provisional benchmarks
> >> >> available ?
> >> >>
> >> >> Best wishes,
> >> >>
> >> >> Marek
> >> >>
> >> >>
> >> >>
> >> >>
> >> >>
> >> >> Dne Fri, 05 Oct 2018 14:32:07 +0200 Ross Walker
> >> <ross.rosswalker.co.uk>
> >>
> >> >> napsal/-a:
> >> >>
> >> >>> TLDNR: NVIDIA RTX2080 works with AMBER 18, gives the correct answers
> >> >>> in provisional tests and gets performance equivalent to a 1080TI as
> >> >>> long as you don't put more than 2 in a box without some kind of
> >> custom
> >> >>> cooling solution. NVIDIA price inflation is alive and kicking so
> >> perf
> >> >>> per dollar is down ~15%.
> >> >>>
> >> >>>
> >> >>> Dear Amberites
> >> >>>
> >> >>> I have finally managed to get my hands on some reference design
> >> >>> RTX2080 GPUs (another month or so for 2080TI) and had a chance to
> >> test
> >> >>> them with AMBER 18. First impressions are that the reference design
> >> >>> cooler for the RTX series is crap.
> >> >>>
> >> >>>
> >> >>>
> >> >>> Unless there is a big space (at least 1 PCI-E unit, but ideally 2)
> >> >>> between cards then the cards massively overheat, even when running
> >> >>> their fans at 100% which causes them to significantly downclock. The
> >> >>> following is an example with 4 cards running at once:
> >> >>>
> >> >>> Thu Oct 4 21:08:08 2018
> >> >>>
> >>
> +-----------------------------------------------------------------------------+
> >> >>> | NVIDIA-SMI 410.57 Driver Version:
> >> >>> 410.57 |
> >> >>>
> >>
> |-------------------------------+----------------------+----------------------+
> >> >>> | GPU Name Persistence-M| Bus-Id Disp.A | Volatile
> >> >>> Uncorr. ECC |
> >> >>> | Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util
> >> >>> Compute M. |
> >> >>>
> >>
> |===============================+======================+======================|
> >> >>> | 0 GeForce RTX 2080 On | 00000000:19:00.0 Off
> >> >>> | N/A |
> >> >>> | 42% 76C P2 178W / 215W | 281MiB / 7952MiB | 95%
> >> >>> Default |
> >> >>>
> >>
> +-------------------------------+----------------------+----------------------+
> >> >>> | 1 GeForce RTX 2080 On | 00000000:1A:00.0 Off
> >> >>> | N/A |
> >> >>> | 90% 87C P2 112W / 215W | 281MiB / 7952MiB | 96%
> >> >>> Default |
> >> >>>
> >>
> +-------------------------------+----------------------+----------------------+
> >> >>> | 2 GeForce RTX 2080 On | 00000000:67:00.0 Off
> >> >>> | N/A |
> >> >>> | 93% 87C P2 100W / 215W | 281MiB / 7952MiB | 96%
> >> >>> Default |
> >> >>>
> >>
> +-------------------------------+----------------------+----------------------+
> >> >>> | 3 GeForce RTX 2080 On | 00000000:68:00.0 Off
> >> >>> | N/A |
> >> >>> |100% 87C P2 74W / 215W | 281MiB / 7951MiB | 97%
> >> >>> Default |
> >> >>>
> >>
> +-------------------------------+----------------------+----------------------+
> >> >>> Note the top card runs well maintaining 76C at 178W with the fan at
> >> >>> just 42%. The remaining cards are close to 100% fan speed, thermal
> >> >>> limited at 87C and only drawing ~100W. That means they have clocked
> >> >>> down significantly and are still overheating. I am working with
> >> Exxact
> >> >>> to engineer a solution and I am confident we can get these working
> >> in
> >> >>> 4 and 8xGPU configs but for the time being if you are building your
> >> >>> own stock machines do not put more than 2 of these in a box and make
> >> >>> sure you space them out. PNY are going to make more traditional
> >> blower
> >> >>> design versions of the RTX GPUs which hopefully will not have this
> >> >>> cooling issue. I should have a chance to test some of those in a few
> >> >>> weeks.
> >> >>>
> >> >>> The good news is the AMBER 18 test cases, and the validation
> suites
> >> I
> >> >>> have, all pass. Performance of the RTX2080 is on par (as long as you
> >> >>> have the cards spaced out or have an auxiliary cooling solution),
> >> with
> >> >>> the 1080TI, which is what history, and ratio'ing the flop counts,
> >> >>> would have us expect.
> >> >>>
> >> >>> Note these are provisional numbers for the 2080. Performance may
> >> >>> improve some once optimizations for the SM7.5 hardware have been
> >> made
> >> >>> although I wouldn't expect any miracles.
> >> >>>
> >> >>> JAC_PRODUCTION_NVE - 23,558 atoms PME 4fs
> >> >>> -----------------------------------------
> >> >>>
> >> >>> 2080 1 x GPU: | ns/day = 761.01 seconds/ns =
> >>
> >> >>> 113.53
> >> >>> 1080TI 1 x GPU: | ns/day = 776.83 seconds/ns =
> >> >>> 111.22
> >> >>>
> >> >>> JAC_PRODUCTION_NPT - 23,558 atoms PME 4fs
> >> >>> -----------------------------------------
> >> >>>
> >> >>> 2080 1 x GPU: | ns/day = 713.93 seconds/ns =
> >> >>> 121.02
> >> >>> 1080TI 1 x GPU: | ns/day = 733.55 seconds/ns =
> >> >>> 117.78
> >> >>>
> >> >>> JAC_PRODUCTION_NVE - 23,558 atoms PME 2fs
> >> >>> -----------------------------------------
> >> >>>
> >> >>> 2080 1 x GPU: | ns/day = 399.97 seconds/ns =
> >> >>> 216.02
> >> >>> 1080TI 1 x GPU: | ns/day = 409.26 seconds/ns =
> >> >>> 211.11
> >> >>>
> >> >>> JAC_PRODUCTION_NPT - 23,558 atoms PME 2fs
> >> >>> -----------------------------------------
> >> >>>
> >> >>> 2080 1 x GPU: | ns/day = 367.69 seconds/ns =
> >> >>> 234.98
> >> >>> 1080TI 1 x GPU: | ns/day = 377.10 seconds/ns =
> >> >>> 229.12
> >> >>>
> >> >>> FACTOR_IX_PRODUCTION_NVE - 90,906 atoms PME
> >> >>> -------------------------------------------
> >> >>>
> >> >>> 2080 1 x GPU: | ns/day = 130.48 seconds/ns =
> >> >>> 662.19
> >> >>> 1080TI 1 x GPU: | ns/day = 121.95 seconds/ns =
> >> >>> 708.48
> >> >>>
> >> >>> FACTOR_IX_PRODUCTION_NPT - 90,906 atoms PME
> >> >>> -------------------------------------------
> >> >>>
> >> >>> 2080 1 x GPU: | ns/day = 123.86 seconds/ns =
> >> >>> 697.55
> >> >>> 1080TI 1 x GPU: | ns/day = 113.46 seconds/ns =
> >> >>> 761.48
> >> >>>
> >> >>> CELLULOSE_PRODUCTION_NVE - 408,609 atoms PME
> >> >>> --------------------------------------------
> >> >>>
> >> >>> 2080 1 x GPU: | ns/day = 26.73 seconds/ns =
> >> >>> 3232.72
> >> >>> 1080TI 1 x GPU: | ns/day = 26.14 seconds/ns =
> >> >>> 3305.84
> >> >>>
> >> >>> CELLULOSE_PRODUCTION_NPT - 408,609 atoms PME
> >> >>> --------------------------------------------
> >> >>>
> >> >>> 2080 1 x GPU: | ns/day = 25.30 seconds/ns =
> >> >>> 3414.99
> >> >>> 1080TI 1 x GPU: | ns/day = 24.72 seconds/ns =
> >> >>> 3495.08
> >> >>>
> >> >>> STMV_PRODUCTION_NPT - 1,067,095 atoms PME
> >> >>> -----------------------------------------
> >> >>>
> >> >>> 2080 1 x GPU: | ns/day = 16.17 seconds/ns =
> >> >>> 5344.36
> >> >>> 1080TI 1 x GPU: | ns/day = 15.09 seconds/ns =
> >> >>> 5727.20
> >> >>>
> >> >>> TRPCAGE_PRODUCTION - 304 atoms GB
> >> >>> ---------------------------------
> >> >>>
> >> >>> 2080 1 x GPU: | ns/day = 1191.46 seconds/ns =
> >>
> >> >>> 72.52
> >> >>> 1080TI 1 x GPU: | ns/day = 1301.05 seconds/ns =
> >> >>> 66.41
> >> >>>
> >> >>> MYOGLOBIN_PRODUCTION - 2,492 atoms GB
> >> >>> -------------------------------------
> >> >>>
> >> >>> 2080 1 x GPU: | ns/day = 490.54 seconds/ns =
> >> >>> 176.13
> >> >>> 1080TI 1 x GPU: | ns/day = 448.95 seconds/ns =
> >> >>> 192.45
> >> >>>
> >> >>> NUCLEOSOME_PRODUCTION - 25,095 atoms GB
> >> >>> ---------------------------------------
> >> >>>
> >> >>> 2080 1 x GPU: | ns/day = 10.89 seconds/ns =
> >> >>> 7935.83
> >> >>> 1080TI 1 x GPU: | ns/day = 10.14 seconds/ns =
> >> >>> 8520.32
> >> >>>
> >> >>> Note if you compare against 4 GPUs with no additional cooling the
> >> >>> clocking down of the 2080s is obvious.
> >> >>>
> >> >>> JAC_PRODUCTION_NVE - 23,558 atoms PME 4fs - Runnin 4 independent
> >> >>> calculations at once.
> >> >>>
> >> >>> 2080
> >> >>> [0] 1 x GPU: | ns/day = 761.27 seconds/ns =
> >> >>> 113.49
> >> >>> [1] 1 x GPU: | ns/day = 676.54 seconds/ns =
> >> >>> 127.71
> >> >>> [2] 1 x GPU: | ns/day = 649.64 seconds/ns =
> >> >>> 133.00
> >> >>> [3] 1 x GPU: | ns/day = 441.83 seconds/ns =
> >> >>> 195.55
> >> >>>
> >> >>> 1080TI
> >> >>> [0] 1 x GPU: | ns/day = 776.57 seconds/ns =
> >> >>> 111.26
> >> >>> [1] 1 x GPU: | ns/day = 779.75 seconds/ns =
> >> >>> 110.81
> >> >>> [2] 1 x GPU: | ns/day = 773.42 seconds/ns =
> >> >>> 111.71
> >> >>> [3] 1 x GPU: | ns/day = 747.29 seconds/ns =
> >> >>> 115.62
> >> >>>
> >> >>> So in summary:
> >> >>>
> >> >>> 2080 works with AMBER 18, gives the correct answers in provisional
> >> >>> tests and gets performance equivalent to a 1080TI as long as you
> >> don't
> >> >>> put more than 2 in a box without some kind of custom cooling
> >> solution.
> >> >>>
> >> >>> Of course this is 'modern' NVIDIA so price inflation is the name of
> >> >>> the game so while the performance matches the performance per dollar
> >> >>> is significantly worse. 1080TI Founders MSRP was $699, 2080 Founders
> >> >>> MSRP is $799 so performance per $ has decreased approximately 15%.
> >> >>>
> >> >>> All the best
> >> >>> Ross
> >> >>>
> >> >>>
> >> >>>
> >> >>>
> >> >>> _______________________________________________
> >> >>> AMBER mailing list
> >> >>> AMBER.ambermd.org
> >> >>> http://lists.ambermd.org/mailman/listinfo/amber
> >> >>
> >> >>
> >> >> --
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> >> >
> >> >
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> >>
> >>
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Received on Mon Oct 08 2018 - 13:00:01 PDT
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