[gmx-users] Compiling GMX for GPU

[Alex]

That's the problem... I can't see CUDA anywhere in the system. :)

Alex

On Tue, Jun 30, 2015 at 2:54 PM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> 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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