[gmx-users] openmm 3.0, opencl support

[lina]

Have you installed the

CUDA Toolkit 4.0 ?
I have never tried, just guessed.

lina

On Mon, Apr 25, 2011 at 9:17 AM, Claus Valka <lastexile7gr at yahoo.de> wrote:

> Hello,
>
> I'm interested in knowing the level of development about gromacs supporting
> the opencl framework language.
>
> I have read the manual about gromacs 4.5.4 that says that opencl is going
> to be supported in future versions. Yet, in the openmm website,
> the new version of openmm (3.0 that is) is supposed to support both cuda
> and opencl framework alongside gromacs:
> (https://simtk.org/project/xml/downloads.xml?group_id=161)
> "The current release of OpenMM and OpenMM-accelerated GROMACS enables
> acceleration of molecular dynamics on specific NVIDIA and ATI GPU cards. "
>
> I downloaded gromacs 4.5.4, along with the openmm 3.0. The installation of
> the packages went fine, yet while trying to build the
> mdrun-gpu option giving the command:
>
> cmake -DGMX_OPENMM=ON
>
> the installation aborted with the error:
>
> CMake Error at cmake/FindCUDA.cmake:465 (message):
>   Specify CUDA_TOOLKIT_ROOT_DIR
> Call Stack (most recent call first):
>   CMakeLists.txt:434 (find_package)
>
>
> -- Configuring incomplete, errors occurred!
>
> Since gromacs developers are working alongside openmm ones:
>
> 1) does gromacs support the opencl framework?
> 2) if the answer to the above is affirmative, what am I supposed to do, so
> as the compilation to succeed?
> 3) if the answer to the 1st question is negative, could you please be more
> specific about the context "future"?
>
> Thank you in advance,
> Nikos
>
>
>
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110425/73488d47/attachment.html>