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

[Chandan Choudhury]

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