[gmx-users] GPU version of GROMACS 4.6 in MacOS cluster

[Szilárd Páll]

HI,

That looks like the driver does not work or is incompatible with the
runtime. Please get the SDK, compile a simple program, e.g. deviceQuery and
see if that works (I suspect that it won't).

Regarding your machines, just FYI, the Quadro 4000 is a pretty slow card
(somewhat slower than a GTX 460) so you'll hava a quite strong resource
imbalance: a lot of CPU compute power (2x Xeon 5xxx, right?) and little GPU
compute power which will lead to the CPU idling while waiting for the GPU.

Cheers,

--
Szilárd


On Thu, Feb 28, 2013 at 4:52 PM, George Patargias <gpat at bioacademy.gr>wrote:

> Hello
>
> We are trying to install the GPU version of GROMACS 4.6 on our own
> MacOS cluster. So for the cluster nodes that have the NVIDIA Quadro 4000
> cards:
>
> - We have downloaded and install the MAC OS  X CUDA 5.0 Production Release
> from here: https://developer.nvidia.com/cuda-downloads
>
> placing the libraries contained in this download in /usr/local/cuda/lib
>
> - We have managed to compile GROMACS 4.6 linking it statically with these
> CUDA libraries and the MPI libraries (with BUILD_SHARED_LIBS=OFF and
> GMX_PREFER_STATIC_LIBS=ON)
>
> Unfortunately, when we tried to run a test job with the generated
> mdrun_mpi, GROMACS reported that it cannot detect any CUDA-enabled
> devices. It also reports 0.0 version for CUDA driver and runtime.
>
> Is the actual CUDA driver missing from the MAC OS  X CUDA 5.0 Production
> Release that we installed? Do we need to install it from here:
>
> http://www.nvidia.com/object/cuda-mac-driver.html
>
> Or is something else that we need to do?
>
> Many thanks in advance.
> George
>
>
> Dr. George Patargias
> Postdoctoral Researcher
> Biomedical Research Foundation
> Academy of Athens
> 4, Soranou Ephessiou
> 115 27
> Athens
> Greece
>
> Office: +302106597568
>
>
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>