Post by Szilárd PállWell, unfortunately I don't know of any step-by-step tutorial, but
from what I remember the workflow is pretty straightforward and looks
- 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,
--
Szil?rd
Post by ÐндÑей ÐонÑаÑThank 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!
Post by Szilárd PállDear 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,
--
Szil?rd
Post by ÐндÑей ÐонÑаÑHello! I have a misunderstood about the installation of gpu-enabled
gromacs under windows.
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
--
gmx-users mailing list ? ?gmx-users at gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
--
gmx-users mailing list ? ?gmx-users at gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
--
?????? ??????
--
gmx-users mailing list ? ?gmx-users at gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
--
gmx-users mailing list ? ?gmx-users at gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists