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

Berk Hess gmx3 at hotmail.com
Thu Mar 28 10:39:30 CET 2013 

Hi,

I am not the expert on GPU detection, so we'll need to wait until an expert replies.
Maybe GPU 0 is ignored and the GPUs are renumbered, could you try:
mdrun -ntmpi 1 -gpu_id 0

Also your tpr file is from an older version. It will not run on a GPU.
You need to set the mdp option:
cutoff-scheme = Verlet
and run grompp to get a new tpr file.

Cheers,

Berk

> From: iitdckc at gmail.com
> Date: Thu, 28 Mar 2013 14:57:16 +0530
> Subject: Re: [gmx-users] no CUDA-capable device is detected
> To: gmx-users at gromacs.org
> 
> On Thu, Mar 28, 2013 at 2:41 PM, Berk Hess <gmx3 at hotmail.com> wrote:
> 
> >
> > 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
> >
> 
> $mdrun_461 -ntmpi 1 -gpu_id 1 -s md0-25.tpr
> Note: file tpx version 73, software tpx version 83
> 
> NOTE: Error occurred during GPU detection:
>       no CUDA-capable device is detected
>       Can not use GPU acceleration, will fall back to CPU kernels.
> 
> 
> No GPUs detected
> 
> 
> -------------------------------------------------------
> Program mdrun_461, VERSION 4.6.1
> Source code file:
> /home/sudip/RPMs/gromacs-4.6.1/src/gmxlib/gmx_detect_hardware.c, line: 580
> 
> Fatal error:
> Some of the requested GPUs do not exist, behave strangely, or are not
> compatible:
>     GPU #1: inexistent
> 
> >
> > Cheers,
> >
> > berk
> >
> > > Date: Thu, 28 Mar 2013 10:51:58 +0200
> > > Subject: Re: [gmx-users] no CUDA-capable device is detected
> > > From: gpat at bioacademy.gr
> > > To: gmx-users at gromacs.org
> > >
> > > Hi Chandan
> > >
> > > Are you using the same version of GCC compiler that you used to compile
> > > CUDA 5.0? In my hands, gcc 4.7.2 could not compile CUDA 5.0 (I think
> > there
> > > was some kind of incompatibility between the two).
> >
> 
> There is an work around with gcc 4.7.2. Please see
> http://svshift.blogspot.in/2013/03/running-nvidai-cuda-sdk-50-on-opensuse.html
> 
> >
> > > Can you try compiling both CUDA 5.0 and GROMACS with gcc 4.6.1? This
> > > worked in my system (MacOS/Darwin).
> > >
> > > Just make sure to set the variables CC and CXX to point to the right
> > > compiler version when you run cmake.
> > >
> > > George
> > >
> > >
> > > > Dear GMX Users,
> > > >
> > > > I am trying to execute Gromacs 4.6.1 on one of the GPU server:
> > > > *OS*: OpenSuse 12.3 x86_64 3.7.10-1.1-desktop (Kernel Release)
> > > > *gcc*: 4.7.2
> > > >
> > > > CUDA Library paths
> > > > #CUDA-5.0
> > > > export CUDA_HOME=/usr/local/cuda-5.0
> > > > export PATH=$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
> > > > --
> > > > gmx-users mailing list    gmx-users at gromacs.org
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> > > >
> > >
> > >
> > > Dr. George Patargias
> > > Postdoctoral Researcher
> > > Biomedical Research Foundation
> > > Academy of Athens
> > > 4, Soranou Ephessiou
> > > 115 27
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> 
> 
> --
> Chandan kumar Choudhury
> NCL, Pune
> INDIA
> -- 
> gmx-users mailing list    gmx-users at gromacs.org
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