[gmx-users] Link to Intel MKL (fftw) via cmake options

Mirco Wahab mirco.wahab at chemie.tu-freiberg.de
Sat Oct 29 23:56:01 CEST 2011

On 24.10.2011 23:23, Szilárd Páll wrote:
> I've just realized that both you and the similar report you linked to
> were using CMake 2.8.3. If you don't succeed could you try another
> CMake version?

I could replicate the error with the simple cmake inviocation you proposed in your reply:

> cmake ../gromacs-4.5.5 -DGMX_MPI=ON  -DCMAKE_INSTALL_PREFIX=/tmp/gromacs-4.5 &&
>     make mdrun -j4 &&  make install-mdrun

This fails w/cmake 2.8.3 as before.

Then, I installed cmake 2.8.6 on the same system, cleaned the
build path and rerunned the build.

Your suspicion was correct, *it now works* (w/2.8.6).

So, 2.8.3 messes up the build process independend
of the specific tool chain, maybe this could be
added as a warning to the compilation instructions.

BTW, I even managed to get an win64 (multithreaded,
non-MPI) executeable displaying respectable performance
by using  windows-cmake, visual studio 2010 SP1,
visual studio sdk SP1 7.1/64, and Nasm-win.

Thank you very much for your help.


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