[gmx-users] openmm 3.0, opencl support

[Claus Valka]

Hello,

thank you for your prompt response. Unfortunately neither cuda toolkit 3.2 nor 4.0 was possible to be installed on my system. It required nvidia.co file. I think I just have to wait for an ati-opencl gromacs support.

Regards,
Nikos


________________________________
Von: lina <lina.lastname at gmail.com>
An: Claus Valka <lastexile7gr at yahoo.de>; Discussion list for GROMACS users <gmx-users at gromacs.org>
Gesendet: 13:19 Montag, 25.April 2011 
Betreff: Re: [gmx-users] openmm 3.0, opencl support


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
>
>
>
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