[gmx-users] Re: gmx-users Digest, Vol 35, Issue 11

[Warner Yuen]

Hi Erik,

Thanks for the tips, but I still can't get it to find MKL. Although I  
did get the CPPFLAGS to work once I realized that I had inadvertantly  
used a "-L" in the line instead of the "-I".

Anyway, it still can't seem to find the MKL libraries, I've tried all  
of the following:

export LDFLAGS=-L/Library/Frameworks/Intel_MKL.framework/Libraries/ 
universal/lib
export LDFLAGS=-L/Library/Frameworks/Intel_MKL.framework/Libraries/ 
em64t/lib
export LDFLAGS=-L/Library/Frameworks/Intel_MKL.framework/Libraries/32/ 
lib

but I get the following:

configure: Using built-in math library with intel compiler
checking for mkl_dfti.h... yes
checking for DftiComputeForward in -lmkl... no
configure: error: Cannot find Intel Math Kernel Library >= 6.0

Where is it looking for MKL by default? Maybe I can just create  
symlinks to that location?

Warner Yuen
Scientific Computing Consultant
Apple Computer
email: wyuen at apple.com
Tel: 408.718.2859
Fax: 408.715.0133


On Mar 6, 2007, at 1:53 AM, gmx-users-request at gromacs.org wrote:

> Message: 4
> Date: Tue, 6 Mar 2007 09:09:00 +0100
> From: Erik Lindahl <lindahl at cbr.su.se>
> Subject: Re: [gmx-users] Mac OS X with MKL
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <AE25986A-2F84-4E5D-9907-91088C34ABC8 at cbr.su.se>
> Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed
>
> 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 ":".
>
> Cheers,
>
> Erik

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