[gmx-users] Mac OS X with MKL

[Anthony Cruz Balberdi]

Sorry for my bad english... That happens to me but in linux. If you
are using mkl >= 10 you need to change the way the libraries are
called. Search the configuration file for the lines were the mkl are
called. Search for -lmkl and change -lmkl with -lmkl_i n t e l_lp64
-lmkl_sequential -lmkl_core

Also you will need to specified the path to the include and lib for mkl with

 CPPFLAGS="-I/o p t / i n t e l /m k l / 1 0 . 0 . 2 . 0 1 8 / i n c l u d e /"

LDFLAGS="-L/ o p t / i n t e l /m k l / 1 0 . 0 . 2 . 0 1 8 / l i b /
e m 6 4 t "

 But use the correct path. Hope this help. If you gat confused google
for gromacs intel.

Best regards

Anthony

On Wed, May 5, 2010 at 7:25 PM, Anthony Cruz Balberdi
<anthony.cruz5 at upr.edu> wrote:
> Sorry for my bad english... That happens to me but in linux. If you are using mkl >= 10 you need to change the way the libraries are called. Search the configuration file for the lines were the mkl are called. Search for -lmkl and change -lmkl with -lmkl_i n t e l_lp64 -lmkl_sequential -lmkl_core
>
> Also you will need to specified the path to the include and lib for mkl with
>
>  CPPFLAGS="-I/o p t / i n t e l /m k l / 1 0 . 0 . 2 . 0 1 8 / i n c l u d e /"
>
> LDFLAGS="-L/ o p t / i n t e l /m k l / 1 0 . 0 . 2 . 0 1 8 / l i b / e m 6 4 t "
>
>  But use the correct path. Hope this help. If you gat confused google for gromacs intel.
>
> Best regards
>
> Anthony
>
> -----Original Message-----
> From: Justin A. Lemkul <jalemkul at vt.edu>
> Sent: Wednesday, May 05, 2010 5:15 PM
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Subject: Re: [gmx-users] Mac OS X with MKL
>
>
>
> 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 :)
>
> -Justin
>
>>
>> Emily--
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>>
>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
> ========================================
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