[gmx-users] Compiling GMX for GPU

[Mark Abraham]

Hi,

apt provides functionality to let you know where stuff got put :-) You do
need the SDK, not just the driver.

Mark

On Tue, Jun 30, 2015 at 11:15 PM Alex <nedomacho at gmail.com> wrote:

> 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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