[gmx-users] Mac OS X with MKL

Erik Lindahl lindahl at cbr.su.se
Tue Mar 6 09:09:00 CET 2007

Hi Warner,

On Mar 6, 2007, at 8:04 AM, Warner Yuen wrote:

> Hi Gromacs folks,
> I'm trying to build Gromacs with MKL on Mac OS X. I am running the  
> configuration with:
> ./configure --prefix=/Users/wyuen/west/gromacs/gromacs_icc64 -- 
> enable-mpi --enable-float --with-fft=mkl
> But I am getting the following error:
> checking for mkl_dfti.h... yes
> checking for DftiComputeForward in -lmkl... no
> configure: error: Cannot find Intel Math Kernel Library >= 6.0
> Does anyone know where or how to set things so it'll know where to  
> find the libraries? BTW, it only found "mkl_dfti.h" because I  
> altered the configure file.

That is a very bad idea - configure is autogenerated and should never  
be touched :-)

configure simply searches in the default include and library paths  
set up for the compiler/system, so what you need to do (for any  
external library) is to tell it where to find the header file before  
running configure:

export CPPFLAGS=-I/opt/intel/.../include

and then the library to link with:

export LDFLAGS=-L/opt/intel/.../lib

If you have multiple library/include locations to search they should  
be separated with ":".



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