[gmx-users] Configure (beginner level question)

[Ramadas Sunil Pophale]

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.

Have a nice day!

Regards,

Ramdas Pophale.