[gmx-users] no GPU detected

[Mark Abraham]

Hi,

Don't know what the problem is, but I would make sure that I've linked
GROMACS to the same CUDA installation that is providing the driver.

Mark

On Wed, Jul 8, 2015 at 8:18 AM Albert <mailmd2011 at gmail.com> wrote:

> Hello:
>
> I've got a GPU machine with 4 GPU cards. I compiled gromacs-5.0.5 with
> GPU support successfully, and I try to run some jobs.
>
> However, the job always failed with following messages:
>
>   Command line:
>    mdrun_mpi -s md2.tpr -g -v md.log -c md.gro -x md.xtc -e md.edr
> -gpu_id 01 -ntomp 12
> Back Off! I just backed up md.log to ./#md.log.6#
> Number of hardware threads detected (48) does not match the number
> reported by OpenMP (24).
> Consider setting the launch configuration manually!
> NOTE: Error occurred during GPU detection:
>        no CUDA-capable device is detected
>        Can not use GPU acceleration, will fall back to CPU kernels.
> Reading file md2.tpr, VERSION 5.0.5 (single precision)
> Changing nstlist from 10 to 20, rlist from 1 to 1.028
> Using 2 MPI processes
> Using 12 OpenMP threads per MPI process
> No GPUs detected on host cudaC
>
> I am just wondering, what's problem? I use nvidia-smi and can find the
> GPU without any problem. I've installed CUDA7 in the linux X64 system.
>
> thank you very much.
>
> Albert
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