Hi Emilio,
I think Jason missed the 'amber 12' here - max cuda for amber 12 is 5.5. I recommend using 5.0 for optimum performance. That should work fine with AMBER 12. However...
The Maxwell (GTX9XX and GTX-Titan-X) architecture is not supported in AMBER 12 - nor will it be. As such for a GTX970 you have to upgrade to Amber 14 unfortunately (which currently needs cuda 5.0, 5.5, 6.0 or 6.5). It would simply be too much work to back port Maxwell support to AMBER 12 since the underlying code architecture has changed so much.
Sorry...
All the best
Ross
> On Apr 10, 2015, at 2:29 PM, Jason Swails <jason.swails.gmail.com> wrote:
>
> Downgrade to an older cuda.
>
> I know there is a pretty serious bug in Nvidia's cufft library in CUDA 7 anyway (specifically regarding asynchronous streams). I don't know if pmemd.cuda uses those, but in any case I'd suggest downgrading for now.
>
> I use CUDA 6.5, personally.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
>
>> On Apr 10, 2015, at 4:38 PM, Emilio Angelina <emilioluisangelina.hotmail.com> wrote:
>>
>> Dear AMBER users,
>>
>> I am trying to install Amber12 with cuda. My Graphic card is a geforce GTX970.
>> I have installed CUDA toolkit 7.0.
>> When I try to install Amber I get the following error
>>
>> Error: Unsupported CUDA version 7.0 detected.
>>
>>
>>>> AMBER requires CUDA version == 4.2 .or. 5.0 .or. 5.5
>>
>>
>>>> Configure failed due to the errors above!
>>
>>
>> Following posts in this Mailing List I commented out the check in $AMBERHOME/AmberTools/configure2 but I had no luck. Configure script ends correctly but after running make install I get:
>>
>> nvcc fatal : Unsupported gpu architecture 'compute_13'
>> make[4]: *** [kForcesUpdate.o] Error 1
>> make[4]: Leaving directory `/home/angelina/amber/src/pmemd/src/cuda'
>> make[3]: *** [cuda/cuda.a] Error 2
>> make[3]: Leaving directory `/home/angelina/amber/src/pmemd/src'
>> make[2]: *** [cuda] Error 2
>> make[2]: Leaving directory `/home/angelina/amber/src/pmemd'
>> make[1]: *** [cuda] Error 2
>> make[1]: Leaving directory `/home/angelina/amber/src'
>> make: *** [install] Error 2
>>
>> How I can circumvent this problem? There is a way of solving it without having to upgrade to Amber14?
>>
>>
>> Thanks in advance
>> Emilio
>>
>>
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>
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Received on Fri Apr 10 2015 - 15:00:07 PDT
