[gmx-developers] Minor CMAKE/fftw3 problem VS2010 x64 - finally solved

[Mirco Wahab]

Am 27.02.2012 15:57, schrieb Szilárd Páll:
> There is nothing Windows specific about this, the FFTW detection has
> been changed recently and the docs have not been up to date. In fact
> the CMake documentation needs major revision. For now I've updated the
> main CMake docs, but not the Windows specific page.
>
> Otherwise, setting CMAKE_PREFIX_PATH is more straightforward, I assume
> it should also work on Windows.

Now the 4.6-release compiles perfectly (with Christians new FFTW3
search) - with native x64 versions of:
- *gsl*/gslcblas x64 (1.15)
- *fftw3f* x64 (3.3)
- *libxml2* (2.7.6) / libiconv (1.14)

When using CMAKE_PREFIX_PATH, the build command
reduces to:

mkdir gromacs-build
cd gromacs-build

cmake -G "Visual Studio 10 Win64"       ^
  -DCMAKE_INSTALL_PREFIX="D:/Gromacs46"  ^
  -DCMAKE_PREFIX_PATH=D:/Lib64           ^
  -DGMX_GSL=ON                           ^
  -DCMAKE_C_FLAGS=" /openmp /wd4273 /DGSL_DLL /DFFTW_DLL /DWIN32 
/D_WINDOWS /W3 /Zm1000" ^
   ..\gromacs

devenv Gromacs.sln /build Release ^
    /project ALL_BUILD /projectconfig Release ^
    /project RUN_TESTS /project INSTALL

(with '^' beeing the "line continuation" in windows cmd scripts.)

To make this happen, there are two minor patches in src/tools/geminate.c
and src/tools/gmx_kinetics.c necessary.
(http://spule.compch.tu-freiberg.de/~wahab/gromacs/win.4.6-dev-20120226.diff)
I already "comitted" them to a newly created gerrit-account
but I'm not sure if I made no mistake.

If desired, I'd prepare rar file containing the
.dlls (for the binares), the libs and the headers
(for building) - plus some instructions like
setting of environment variables.
(http://spule.compch.tu-freiberg.de/~wahab/gromacs/GMX_Lib64.rar)

For DCMAKE_PREFIX_PATH to work, there seems to exist a naming
convention which I met after trial & error:
   XML:        libxml2.lib
   GSL:        gsl.lib
   GSL_CBLAS:  gslcblas.lib
   FFTW:       fftw3f.lib

Thank you for your help

M.