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

[Szilárd Páll]

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
> --
> gmx-users mailing list    gmx-users at gromacs.org
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