[gmx-users] Installation of gromacs-gpu on windows

[Szilárd Páll]

I think you made the right decision! :)
--
Szilárd



On Fri, Jul 8, 2011 at 12:50 PM, Андрей Гончар <gontchar at gmail.com> wrote:
> Thanks a lot!
> Now we decided to use gromacs under linux and the installation of
> gromacs and gromacs-gpu has passed without errors
> Problem is solved :)
>
> 2011/7/8 Szilárd Páll <szilard.pall at cbr.su.se>:
>> Well, unfortunately I don't know of any step-by-step tutorial, but
>> from what I remember the workflow is pretty straightforward and looks
>> something like this:
>>
>> - Download dependencies, there is precompiled OpenMM and FFTW for Windows.
>> - Run CMake, you'll have to set up the library dependencies manually,
>> at least that's what I did; use the Visual Studio generator which
>> should give you project files/solutions/whatever they're called.
>> - Open the project in VS and compile; after this step you should have
>> a working mdru-gpu. You can go back to cygwin and run it from there
>> (note that you might have to juggle around with libraries and
>> LD_LIBRARY_PATh in cygwin).
>>
>> As I did this >1 year ago the above might not be accurate and slight
>> details might be missing. Let me know if you succeed.
>>
>> Cheers,
>> --
>> Szilárd
>>
>>
>>
>> On Fri, Jul 1, 2011 at 11:35 AM, Андрей Гончар <gontchar at gmail.com> wrote:
>>> Thank you for your reply! Now can I have your attention for another
>>> quetsion? I'm not very experienced in Visual Studio because I do
>>> almost all of my work under linux. But now it is necessary to compile
>>> gromacs-gpu under windows. Could someone point me to a tutorial or
>>> how-to about step-by-step compiling of gpu-accelerated gromacs under
>>> windows, because now i'm totally confused... Thanks in advance!
>>>
>>> 2011/6/30 Szilárd Páll <szilard.pall at cbr.su.se>:
>>>> Dear Andrew,
>>>>
>>>> Compiling on Windows was tested only using MSVC and I have no idea if
>>>> it works or not under cygwin. You should just try, both cmake and gcc
>>>> is available for cygwin so you might be lucky and get mdrun-gpu
>>>> compiled without any additional effort.
>>>>
>>>> All binaries on the Gromacs webpage _are outdated_ which is clearly
>>>> stated on the respective page.
>>>>
>>>> Cheers,
>>>> --
>>>> Szilárd
>>>>
>>>>
>>>>
>>>> On Fri, Jun 24, 2011 at 9:54 AM, Андрей Гончар <gontchar at gmail.com> wrote:
>>>>> Hello! I have a misunderstood about the installation of gpu-enabled
>>>>> gromacs under windows.
>>>>> I'll try to explain: in system requirements of gromacs-gpu it is wrote
>>>>> that Nvidia CUDA libraries have to be installed. But is it possible to
>>>>> do under cygwin? This quertion appears because we run gromacs under
>>>>> windows and so under cygwin.
>>>>> Is there a way to compile gromacs-gpu on cygwin? Will the binaries
>>>>> from gromacs-gpu page work and if so which of them to prefer to run
>>>>> under cygwin? Those for windows or for linux?
>>>>>
>>>>> --
>>>>>
>>>>> Andrew Gontchar
>>>>> --
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>>>
>>>
>>>
>>> --
>>>
>>> Андрей Гончар
>>> --
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>
>
>
> --
>
> Андрей Гончар
> --
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