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

Mark Abraham mark.j.abraham at gmail.com
Tue Jun 4 17:50:08 CEST 2013

Compile and install your own FFTW per the install guide? At least that
eliminates a variable.


On Tue, Jun 4, 2013 at 2:53 PM, escajarro <juan-manuel.castillo at mv.uni-kl.de
> wrote:

> 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.
> Mark
> 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
> error.
> Any other idea?
> Thanks
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