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

[Андрей Гончар]

I think so!

2011/7/8 Szilárd Páll <szilard.pall at cbr.su.se>:
> 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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-- 

Андрей Гончар