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

[Mirco Wahab]

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.