[gmx-users] gromacs 4.6 on NVIDIA K10

Szilárd Páll szilard.pall at cbr.su.se
Fri Dec 14 18:45:11 CET 2012


The fact that GPUs are detected at configure-time does not imply that these
GPUs will also work fine at run-time and you see this in action in your
case. The current CMake configure script only looks at whether there is any
NVIDIA GPU device connected, but does not check other conditions that might
prevent a CUDA application to work, like: badly configured or broken GPU
driver or incompatible driver and CUDA toolkit.

In your case, as the second line of the error message states, no GPUs were
detected by the CUDA runtime itself (this message is returned by libcudart).

Please check your CUDA/driver installation, I'm pretty cure there is
something wrong with it. You can try to first run the "nvidia-smi" GPU
monitoring tool to see whether this can detect any device at all.


On Fri, Dec 14, 2012 at 4:09 PM, sebastian <
sebastian.waltz at physik.uni-freiburg.de> wrote:

> Dear gromacs users,
> I run into problems when I try to use the NVIDIA tesla K10 GPUs with mdrun.
> Looking at the cmake log file I find this lines:
> -- Looking for NVIDIA GPUs present in the system
> -- Number of NVIDIA GPUs detected: 2
> -- Found CUDA: /usr/local/cuda (found suitable version "4.2", required is
> "3.2")
> -- Enabling native GPU acceleration
> so everything seems to work fine during configuration and since running
> make also does not complain also during compilation.
> Now if I run mdrun on a test system I get the following error:
> Error occurred during GPU detection:
>       no CUDA-capable device is detected
>       Can not use GPU acceleration, will fall back to CPU kernels
> How can I get mdrun working on the K10?
> Any hint is welcomed.
> Dears
> Sebastian
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