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

Mark Abraham Mark.Abraham at anu.edu.au
Mon Oct 31 13:06:06 CET 2011

On 30/10/2011 8:56 AM, Mirco Wahab wrote:
> 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.

Thanks for the report. We actually do have a warning against 2.8.3 here 
http://www.gromacs.org/Developer_Zone/Cmake but I don't know if it is 
the origin of your issue.


> 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.
> M.

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