[gmx-users] openmm 3.0, opencl support

[Claus Valka]

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
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