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@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists