In our lab we upgraded to GTX1080 from GTX980Ti and we are indeed seeing
about 30% improvement. Make sure you have Amber16 and CUDA-8.0 (the
developer version). Also be aware you might have to get new drivers (we're
using RHEL 7 and the card wouldn't load on the system until we updated
them). You can download CUDA8.0 and get the new drivers here:
https://developer.nvidia.com/cuda-toolkit.
Currently I'm a little worried something is wrong with the GTX1080 with
AMBER16. Though it initially worked for me, it has since failed every
simulation saying simply "cudaMemcpyToSymbol: SetSim copy to cSim failed
invalid device symbol". Reinstalling Amber16 has not succeeded in fixing
this error. I'd be curious if you or anyone else has run into this. I will
try to reinstall CUDA8.0 to see if that is a possible fix, but I can't
think of a way to reset the system beyond that (except reinstalling the OS
I suppose!). If I keep running into this I'd probably suggest getting a
GTX980Ti until the GTX1080 system is more stable.
On Wed, Jun 22, 2016 at 5:17 AM, Charles Lin <clin92.ucsd.edu> wrote:
> Hi,
>
> The benchmarks for the pascal series (P100+ GTX 1080) are on the website.
> A recent update (update.6 for AmberTools) added support for the pascal
> cards. You should see around a 30% performance increase going from a 980ti
> to 1080.
>
>
> https://urldefense.proofpoint.com/v2/url?u=http-3A__ambermd.org_gpus_benchmarks.htm-23Benchmarks&d=CwICAg&c=imBPVzF25OnBgGmVOlcsiEgHoG1i6YHLR0Sj_gZ4adc&r=FP2fpv7m5EE7ig51Epdhkg&m=4R7w7qKLkmvHeOHUGqVStUPZ7_TcduDZVoFaUMPdrHk&s=vovUzSkwrE4e_QtHJZV9fFr1pAgPcgNQMG8Ogko4IA8&e=
>
> Charlie
> ________________________________________
> From: Anton Perera [antonsperera.ichemc.edu.lk]
> Sent: Tuesday, June 21, 2016 9:56 PM
> To: amber.ambermd.org
> Subject: [AMBER] AMBER support for gtx1080
>
> Hi!
>
> We are planning to buy a new system to run MD. We currently use a gtx980ti
> card for simulations and it works quite well for us. Since the ambermd site
> doesn't have benchmarks for new pascal series cards, will it be a wise
> choice to buy a 1080 or settle with another 980ti? Note: This will be for
> an entire new system not to run in parallel.
>
> Best regards,
>
> Anton
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--
---------------------------------------------
Zackary N. Scholl
zns.duke.edu
Phd candidate
Computational Biology and Bioinformatics
Structural Biology and Biophysics
Duke University
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Received on Thu Jun 23 2016 - 08:00:02 PDT
