[gmx-users] question about installing gromacs on a mac

Esztermann, Ansgar Ansgar.Esztermann at mpi-bpc.mpg.de
Thu May 6 11:05:03 CEST 2010

On May 5, 2010, at 18:15 , Emily Curtis wrote:
> checking for mkl.h... yes
> checking for DftiComputeForward in -lmkl... no
> configure: error: Cannot find Intel Math Kernel Library >= 6.0
> I don't understand why it is not finding my Math Kernal Library.  I also do not understand what DftiComputeForward it is looking for.  Do you think I am simply pointing it to the wrong directory?  I would really appreciate any help or suggestions.   

configure is checking for libraries (in this case: mkl) by linking against the library and referencing one of its functions. So, a test program calling DftiComputeForward() is created, but fails. The error is taken to mean that the mkl cannot be found, but it may be related to some other problem. Please take a look at config.log. You should find the "Cannot find Intel Math Kernel Library" error somewhere near the end, along with some more detailed messages.

Ansgar Esztermann
Max-Planck-Institut für biophysikalische Chemie, Abteilung 105

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