[gmx-users] openmm 3.0, opencl support
lina.lastname at gmail.com
Mon Apr 25 12:19:08 CEST 2011
Have you installed the
CUDA Toolkit 4.0 ?
I have never tried, just guessed.
On Mon, Apr 25, 2011 at 9:17 AM, Claus Valka <lastexile7gr at yahoo.de> wrote:
> 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:
> "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,
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