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

[Андрей Гончар]

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