[gmx-developers] Not able to run Gromacs using GPUs

[Thomas John]

Hi all!

I am new to the forum. I am trying to get Gromacs running on GPUs but it
seems its not detecting the boards. I keep getting the error :

Error occurred during GPU detection:
      unknown error
      Can not use GPU acceleration, will fall back to CPU kernels.

I am pretty sure that I have installed the GPU version of gromacs
correctly. During cmake, I used the command:

cmake .. -DGMX_GPU=ON -DGMX_MPI=ON -DGMX_BUILD_OWN_FFTW=ON
-DCMAKE_INSTALL_PREFIX=/home/thomas/Gromacs/GROMACS_GPU/Gromacs
-DREGRESSIONTEST_DOWNLOAD=ON -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-8.0/
-DGPU_DEPLOYMENT_KIT_ROOT_DIR=/home/thomas/Gromacs/GROMACS_GPU/GDK/

Any suggestions will be appreciated!

Sincerely,

Thomas Alumoottil
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