[gmx-users] Configure (beginner level question)

Florian Dommert dommert at fias.uni-frankfurt.de
Tue Apr 29 01:11:34 CEST 2008

Ramadas Sunil Pophale wrote:
> Dear gromacs users,
> In all likelyhood this subject has been beaten to death on this listserv,
> yet I have so far been unable to configure gormacs on red-hat-linux.
> It is looking for the fftw3.h, however, I have intel mkl library installed
> in /opt/intel/mkl
> I tried to configure using the following option,
> ./configure CPPFLAGS="-I/opt/intel/mkl/9.1.023/include"
> LDFLAGS="-L/opt/intel/mkl/9.1.023/lib"
> but it still keeps looking for fftw3.h Do I have to somehow make mkl as
> the default external FFT library? I would appreciate if somebody points
> out what I need to do here.
> Thanks in advance for your help.
there is a further configure option --with-fft=mkl. Perhaps this will
solve your problem.
However it is very useful to look what configure can do (./configure --help)

Best Regards


> Have a nice day!
> Regards,
> Ramdas Pophale.
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Florian Dommert

Computational and Theoretical Softmatter & Biophysics group

Frankfurt Institute for Advanced Studies
Johann-Wolfgang-Goethe University

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