[gmx-users] GPU not found

[Albert]

Hello:

I compiled Gromacs in a GPU machine with two GTX780Ti with following
command:

env CC=icc F77=ifort CXX=icpc
CMAKE_PREFIX_PATH=/soft/intel/mkl/include/fftw:/soft/intel/impi/
4.1.3.049/intel64:/soft/intel/mkl/lib/intel64 cmake ..
-DBUILD_SHARED_LIB=OFF -DBUILD_TESTING=OFF
-DCMAKE_INSTALL_PREFIX=/soft/gromacs-5.0rc1 -DGMX_MPI=ON -DGMX_GPU=ON
-DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda


however, when I try to run some jobs, it failed with messages:


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 4.tpr, VERSION 4.6.5 (single precision)
Using 1 MPI process
Using 20 OpenMP threads


thank you very much.

ALbert