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

[J. Rui Rodrigues]

Hi,

I have never tried to compile gromacs with MKL, but you could try to configure with
CFLAGS="-framework mkl"

Hope this helps,
Rui Rodrigues



On Wed, 5 May 2010 12:15:23 -0400, Emily Curtis wrote
> I apologize in advance if this is a very stupid question.  I am trying to
> configure GROMACS on a mac.  I have the intel MKL installed.
> 
> *When I type the following:*
> 
> ./configure --with-fft=mkl
> CPPFLAGS="-I/Developer/opt/intel/Compiler/11.1/067/Frameworks/mkl/include"
> LDFLAGS="-L/Developer/opt/intel/Compiler/11.1/067/Frameworks/mkl/lib"
> 
> *I get the following error message (I am only including the last few lines):
> *
> *
> *
> *
> checking for special C compiler options needed for large files... no
> checking for _FILE_OFFSET_BITS value needed for large files... no
> checking for _LARGEFILE_SOURCE value needed for large files... no
> checking for sqrt in -lm... yes
> 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.
> 
> Emily


--
Webmail ESTG de Leiria (http://webmail.estg.ipleiria.pt)