[gmx-users] gmx 4.6: incompatible gpu device

[Justin Lemkul]

On 11/19/12 2:44 PM, Oliver Mirus wrote:
> Hi,
>
> I've downloaded Gromacs 4.6:
>
> git checkout --track -b release-4-6 origin/release-4-6
>
> With '-msse4.1' added to CMAKE_C_FLAGS it finally compiled.
>
> But a test run with 1 CPU & 1 GPU failed with the following message
> before it started :
> --------------------------
> mdrun -deffnm gputest -gpu_id $gpulist
>
> 1 GPU detected:
>    #0: NVIDIA Tesla T10 Processor, compute cap.: 1.3, ECC:  no, stat:
> incompatible
>
> Fatal error:
> Some of the requested GPUs do not exist, behave strangely, or are not
> compatible:
>      GPU #2: inexistent
> --------------------------
> I had Gromacs 4.5.5 with OpenMM 4.0 running on the same GPU cluster, but
> only with the option "force-device=yes". Is there a similar option in
> Gromacs 4.6?
>

The same option exists if one compiles with external OpenMM support (not 
default).  You would need to build the mdrun-openmm binary using GMX_OPENMM=ON 
when running cmake.  Note that native mdrun GPU support is different than using 
OpenMM.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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