[gmx-users] no CUDA-capable device is detected

[Berk Hess]

Hi,

The code compiled, so the compiler is not the issue.

I guess mdrun picked up GPU 0, which it should have ignored. You only want to use GPU 1.

Could you try running:
mdrun -ntmpi 1 -gpu_id 1

Cheers,

berk

> Date: Thu, 28 Mar 2013 10:51:58 +0200
> Subject: Re: [gmx-users] no CUDA-capable device is detected
> From: gpat at bioacademy.gr
> To: gmx-users at gromacs.org
> 
> Hi Chandan
> 
> Are you using the same version of GCC compiler that you used to compile
> CUDA 5.0? In my hands, gcc 4.7.2 could not compile CUDA 5.0 (I think there
> was some kind of incompatibility between the two).
> 
> Can you try compiling both CUDA 5.0 and GROMACS with gcc 4.6.1? This
> worked in my system (MacOS/Darwin).
> 
> Just make sure to set the variables CC and CXX to point to the right
> compiler version when you run cmake.
> 
> George
> 
> 
> > Dear GMX Users,
> >
> > I am trying to execute Gromacs 4.6.1 on one of the GPU server:
> > *OS*: OpenSuse 12.3 x86_64 3.7.10-1.1-desktop (Kernel Release)
> > *gcc*: 4.7.2
> >
> > CUDA Library paths
> > #CUDA-5.0
> > export CUDA_HOME=/usr/local/cuda-5.0
> > export PATH=$CUDA_HOME/bin:$PATH
> > export LD_LIBRARY_PATH=$CUDA_HOME/lib64:/lib:$LD_LIBRARY_PATH
> >
> > The gromacs has been compiled with
> >
> > CMAKE_PREFIX_PATH=/opt/apps/fftw-3.3.3/single:/usr/local/cuda-5.0 cmake ..
> > -DGMX_GPU=ON -DCMAKE_INSTALL_PREFIX=/opt/apps/gromacs/461/single
> > -DGMX_DEFAULT_SUFFIX=OFF -DGMX_BINARY_SUFFIX=_461 -DGMX_LIBS_SUFFIX=_461
> > -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda
> >
> > *Error on executing mdrun
> > *
> > *
> > *
> > *NOTE: Error occurred during GPU detection:
> > no CUDA-capable device is detected
> > Can not use GPU acceleration, will fall back to CPU kernels.
> >
> >
> > Will use 24 particle-particle and 8 PME only nodes
> > This is a guess, check the performance at the end of the log file
> > Using 32 MPI threads
> >
> > No GPUs detected
> >
> > *I checked my cuda installation. I am able to compile and execute the
> > sample programmes e.g., deviceQuery.
> >
> > Also executed *nvidia-smi *:
> > +------------------------------------------------------+
> > | NVIDIA-SMI 4.310.40 Driver Version: 310.40 |
> > |-------------------------------+----------------------+----------------------+
> > | GPU Name | Bus-Id Disp. | Volatile Uncorr. ECC |
> > | Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute M. |
> > |===============================+======================+======================|
> > | 0 NVS 300 | 0000:03:00.0 N/A | N/A |
> > | N/A 49C N/A N/A / N/A | 3% 16MB / 511MB | N/A Default |
> > +-------------------------------+----------------------+----------------------+
> > | 1 Tesla K20c | 0000:04:00.0 Off | Off |
> > | 30% 38C P8 16W / 225W | 0% 13MB / 5119MB | 0% Default |
> > +-------------------------------+----------------------+----------------------+
> >
> > +-----------------------------------------------------------------------------+
> > | Compute processes: GPU Memory |
> > | GPU PID Process name Usage |
> > |=============================================================================|
> > | 0 Not Supported |
> > +-----------------------------------------------------------------------------+
> >
> > What am I missing that Gromacs is not detecting the GPUs.
> >
> > Chandan
> >
> > --
> > Chandan kumar Choudhury
> > NCL, Pune
> > INDIA
> > --
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> 
> 
> Dr. George Patargias
> Postdoctoral Researcher
> Biomedical Research Foundation
> Academy of Athens
> 4, Soranou Ephessiou
> 115 27
> Athens
> Greece
> 
> Office: +302106597568
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