[gmx-users] Re: gmx 4.6 mpi installation through openmpi?

escajarro juan-manuel.castillo at mv.uni-kl.de
Tue Jun 4 14:53:00 CEST 2013

I received this answer:

Mark Abraham Mon, 03 Jun 2013 08:02:56 -0700

That looks like there's a PGI compiler getting used at some point (perhaps
the internal FFTW build is picking up the CC environment var? I forget how
that gets its compiler!). If you do find * -name config.log then perhaps
you can see in that file what the FFTW build thinks about its compiler.


I found the config.log file and checked that the compiler being used to
compile the internal FFTW is the same version of gcc that is used to compile
the rest of Gromacs. In fact, I set the environment variable CC to gcc. I
also tried to clean and compile from scratch the FFTW, but no success.

I also tried to specify with the environment variable CMAKE_LIBRARY_PATH
where the FFTW library is (in my case in
gromacs-4.6/src/contrib/fftw/gmxfftw-prefix/lib), but I obtained the same

Any other idea?


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