[gmx-users] gromacs 5.1.2 mdrun can't detect GPU

treinz treinz at 163.com
Fri Apr 22 02:06:09 CEST 2016

Hi Stéphane,

Did you see the following or similar output from running /path/to/cuda/samples/1_Utilities/deviceQuery/deviceQuery when GROMACS wasn't able to detect GPU?

./deviceQuery Starting...

 CUDA Device Query (Runtime API) version (CUDART static linking)

cudaGetDeviceCount returned 35
-> CUDA driver version is insufficient for CUDA runtime version
Result = FAIL

In my case this happens.


At 2016-04-22 05:39:08, "Téletchéa Stéphane" <stephane.teletchea at univ-nantes.fr> wrote:
>Le 21/04/2016 03:54, treinz a écrit :
>> Hi,
>> Can you also explain why the function calls to cudaDriverGetVersion() and cudaRuntimeGetVersion() both return 0, as in
>>>> >>CUDA driver:        0.0
>>>> >>CUDA runtime: 0.0
>> Thanks,
>> Tim
>Hi all,
>As I already posted on the list, it seems the combination of gromacs + 
>cuda is tedious,
>I had not time to dig it further, but wrote down what worked for me:
>The driver version was very close from the drivers included in the 
>default ubuntu
>installation, nvidia-smi was working fine also, but gromacs was not able 
>to detect it.
>Using the driver from the cuda toolkit solved the problem for me.
>I only sent a mail on the mailing list, if I have time to dig further 
>I'll try to provide more
>insight and a proper bug report. Up to now you can check if the driver 
>version is the one
>expected from the cuda toolkit (nvidia-smi -a).
>Assistant Professor in BioInformatics, UFIP, UMR 6286 CNRS, Team Protein Design In Silico
>UFR Sciences et Techniques, 2, rue de la Houssinière, Bât. 25, 44322 Nantes cedex 03, France
>Tél : +33 251 125 636 / Fax : +33 251 125 632
>http://www.ufip.univ-nantes.fr/  -http://www.steletch.org
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