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

[Szilárd Páll]

This mailing list is intended for development-related discussion,
please post your question to the users' list:
www.gromacs.org/Support/Mailing_Lists/GMX-Users_List
--
Szilárd


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
> -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
>
>
> --
> Gromacs Developers mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers or
> send a mail to gmx-developers-request at gromacs.org.