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

[Szilárd Páll]

On Thu, Apr 21, 2016 at 11:39 PM, 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,
>

That's is a incorrect claim. Your problems have absolutely nothing to do
with GROMACS, but are caused by the CUDA driver / runtime mismatch on your
system. Any application that uses the CUDA runtime (i.e. libcudart) will
fail to work if you install an incompatible driver.

For clarity, please correct your blog too.

I had not time to dig it further, but wrote down what worked for me:
>
> http://www.steletch.org/spip.php?article89


Additionally, I suggest amending the post to note that the GDK and NVML
that's picked up from it is optional and it is only useful with
Quadro/Tesla cards.


>
>
> 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.
>

Again, for the sake of clarity: this is not a matter of detection. It is an
incompatibility of two external dependencies.


>
> 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).


I'll ask my NVIDIA contact, but I suspect the only way to know this is to
dig into some header files -- or maybe even that doesn't help.

Cheers,
--
Szilárd



>


> HTH,
>
> Stéphane
>
> --
> Assistant Professor in BioInformatics, UFIP, UMR 6286 CNRS, Team Protein
> Design In Silico
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