[gmx-users] Compiling GMX for GPU

[Mark Abraham]

Hi,

Is there something unclear about the message? You need to let CMake know
where CUDA is, and apparently your package is installed in a place where
standard mechanisms can't find it. So when you find out where it is, you
can use cmake -Dthatvariable=/some/path. Good luck!

Mark

On Tue, Jun 30, 2015 at 10:49 PM Alex <nedomacho at gmail.com> wrote:

> Hi all,
>
> I am setting up my local box to get GPU acceleration. This is Mint 17.1
> (latest Ubuntu kernel).
>
> Here is what I am doing:
>
> sudo dpkg -i cuda-repo-ubuntu1404-7-0-local_7.0-28_amd64.deb
> apt-get update
> apt-get upgrade
>
> Then, compiling GMX 5.0.5 with -DGMX_GPU=on. Here is what I get:
>
> ...
>
> -- Looking for NVIDIA GPUs present in the system
>
> -- Number of NVIDIA GPUs detected: 1
>
> CUDA_TOOLKIT_ROOT_DIR not found or specified
>
> -- Could NOT find CUDA (missing:  CUDA_TOOLKIT_ROOT_DIR
> CUDA_NVCC_EXECUTABLE CUDA_INCLUDE_DIRS CUDA_CUDART_LIBRARY) (Required is at
> least version "4.0") CMake Error at cmake/gmxManageGPU.cmake:145 (message):
>
>   mdrun supports native GPU acceleration on NVIDIA hardware with compute
>
>   capability >= 2.0 (Fermi or later).  This requires the NVIDIA CUDA
> toolkit,
>
>   which was not found.  Its location can be hinted by setting the
>
>   CUDA_TOOLKIT_ROOT_DIR CMake option (does not work as an environment
>
>   variable).  The typical location would be /usr/local/cuda[-version].
> Note
>
>   that CPU or GPU acceleration can be selected at runtime.
>
> ...
>
> It seems like the entire library is missing! Note: I was able to compile
> without CUDA before on the same system, everything worked fine. Any
> suggestions?
>
> Thanks,
>
> Alex
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