[gmx-users] Compiling GMX for GPU

[Alex]

I do get that I need the SDK, but the Nvidia's deb package was installed
with dpkg and now none of the default locations have the CUDA libs. Also, I
feel like I don't know what I am doing. :)

Alex

On Tue, Jun 30, 2015 at 3:17 PM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> 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
> > > > --
> > > > Gromacs Users mailing list
> > > >
> > > > * Please search the archive at
> > > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_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-users
> or
> > > > send a mail to gmx-users-request at gromacs.org.
> > > >
> > > --
> > > Gromacs Users mailing list
> > >
> > > * Please search the archive at
> > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_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-users or
> > > send a mail to gmx-users-request at gromacs.org.
> > >
> > --
> > Gromacs Users mailing list
> >
> > * Please search the archive at
> > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_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-users or
> > send a mail to gmx-users-request at gromacs.org.
> >
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_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-users or
> send a mail to gmx-users-request at gromacs.org.
>