[gmx-users] Compile-time errors with MKL

Elton Carvalho eltonfc at if.usp.br
Tue Jul 13 15:28:57 CEST 2010

On Mon, Jul 12, 2010 at 9:29 PM, Mark Abraham <mark.abraham at anu.edu.au> wrote:
> On 13/07/10 08:20, Elton Carvalho wrote:
>> and edit line 26576 of ./config to read
>> LIBS="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core $LIBS"
>> instead of
>> LIBS="-lmkl $LIBS",
> That seems like asking for trouble. Why not set the LIBS environment
> variable properly before calling configure?

Because using "-lmkl" returns an error like "-lmkl not found", so, to
remove "-lmkl" from the configure I need to edit the line. That is
what earlier posts in this list (which the FAQ points to) recommends.

> You need to provide the support libraries in the right order. The MKL docs
> for your platform should make the correct order clear.
> Otherwise, since there's a nearly insignificant advantage to icc+mkl over
> gcc+FFTW3, use the latter.

Thanks, I'll check the MKL docs, then (i have no idea why I haven't
done this yet). If all else fails, I'll go through icc + FFTW3.

Are there still problems with gcc 4.x?

Elton Carvalho
Tel.: +55 11 3091-6985/6922
Dept Física dos Materiais e Mecânica
Instituto de Física
Universidade de São Paulo
P.O. Box 66318 - 05314-970 São Paulo-SP, Brazil

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