[gmx-users] Mac OS X with MKL

[Mark Abraham]

On 6/05/2010 6:15 AM, Justin A. Lemkul wrote:
>
>
> Emily Curtis wrote:
>> Hi. I am also trying to build Gromacs with MKL on a Mac OS X. I get
>> the same error that you reported:
>>
>> checking for mkl.h... yes
>> checking for DftiComputeForward in -lmkl... no
>> configure: error: Cannot find Intel Math Kernel Library >= 6.0
>>
>>
>> Did you ever figure out how to fix this? I would really appreciate
>> your help.
>
> I don't have much to contribute other than that this has been an issue
> for a long time apparently:
>
> http://lists.gromacs.org/pipermail/gmx-users/2007-March/026158.html
>
> Those are the only tips I could find in the archive.
>
> Try using FFTW instead, maybe :)

Inspecting config.log to see the actual compiler error message would be 
enlightening. The most likely issue is that the libraries added by 
configure --with-fft=mkl aren't right on OS X. Start at the end and 
search backwards for "error" and look around there. Consult the Intel 
docs to see what command lines you need to link correctly.

Mark