[gmx-developers] Gromacs 5 (rc1 tarball) on Windows

[Roland Schulz]

Hi Mirco,

thanks!

If you have time, can you check that b is fixed by
https://gerrit.gromacs.org/#/c/3696/ and upload a patch for a?

Roland



On Thu, Jun 26, 2014 at 5:28 PM, Mirco Wahab <
mirco.wahab at chemie.tu-freiberg.de> wrote:

> Dear gmx developers,
>
> tonight I tried to compile and install Gromacs 5.0 rc1
> (http://jenkins.gromacs.org/view/Gerrit%205.0/job/Source_tarball_5_0/)
> on a Windows 8 (x86) box with a NV GTX-660Ti.
>
> Summary: It works, but only after going through small obstacles.
>
> Details: I had to manually edit the configuration files created
> by cmake (3.0.0 Win) through cmake-gui:
>
> a) Visual C++ doesn't support variadic templates, so gmock/gtest
> will fail. Adding /D_VARIADIC_MAX=10 to CMAKE_CXX_FLAGS solves this
> (
> http://stackoverflow.com/questions/12558327/google-test-in-visual-studio-2012
> ).
>
> b) there are two CMAKE-definitions missing which lead to non-workable
> makefiles, adding them by hand (cmake-gui) solved this. Not exactly
> knowing what they are used for, I created and set
> CMAKE_EXE_LINKER_FLAGS_RELWITHASSERT  to /machine:x64, and
> CMAKE_EXE_LINKER_FLAGS_REFERENCE to /machine:x64. At least,
> it worked fine then.
>
> Performance is good, I get 137 ns/day on a MARTINI small vesicle
> system w/250K atoms. So Gromacs 5.0 can be expected to work on
> Windows with CUDA support.
>
> More details ==>
>
> The system configuration
> ------------------------
>    Windows 8.1 pro x64
>    Visual Studio 2012 Pro
>    CUDA 6 (6.0.37 for Windows x64)
>
>
> Libraries used by Gromacs
> -------------------------
>    Available libraries (x64) in D:\Usr\x64\lib\
>       libfftwf-3.3.lib
>       libxml2.lib
>
>    Header files in D:\Usr\x64\include\
>       fftw3.h
>       iconv.h
>       .\libxml\*.h
>
>    Boost 1.55 (x64) in D:\Usr\x64\boost\
>
>
> Build notes
> ------------
>
> D:\gromacs>
>   unzip gromacs-5.0-rc1-dev.tar.gz
>
>   mkdir gromacs-build
>   cd gromacs-build
>
> D:\gromacs\gromacs-build>
>
> cmake -G "Visual Studio 11 Win64"                ^
>   -DCMAKE_INSTALL_PREFIX=D:/Gromacs5rc1           ^
>   -DCMAKE_PREFIX_PATH=D:/Usr/x64                  ^
>   -DBOOST_INCLUDEDIR=D:/Usr/x64/boost             ^
>   -DBOOST_LIBRARYDIR=D:/Usr/x64/boost/lib         ^
>   -DFFTWF_LIBRARY=D:/Usr/x64/lib/libfftwf-3.3.lib ^
>     ..\gromacs-5.0-rc1-dev
>
> EDIT cmake config via cmake-gui (by hand):
>     ADD    CMAKE_EXE_LINKER_FLAGS_RELWITHASSERT  /machine:x64
>     ADD    CMAKE_EXE_LINKER_FLAGS_REFERENCE      /machine:x64
>     ADD TO CMAKE_CXX_FLAGS                       /D_VARIADIC_MAX=10
>
>     press configure / generate makefile
>
> devenv Gromacs.sln /build Release            ^
>     /project ALL_BUILD /projectconfig Release ^
>     /project INSTALL
>
>
> done! Builds cleanly and installs ~95MB to target directory.
>
>
>
> --
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-- 
ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
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