[gmx-developers] Not able to run Gromacs using GPUs
pall.szilard at gmail.com
Wed Oct 25 13:29:00 CEST 2017
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On Wed, Oct 25, 2017 at 4:40 AM, Thomas John <thomasjohn1993 at gmail.com> wrote:
> 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
> -DREGRESSIONTEST_DOWNLOAD=ON -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-8.0/
> Any suggestions will be appreciated!
> Thomas Alumoottil
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