[gentoo-science] Problems with gromacs and fft

[Mathias Weigt <m.weigt@uni-bonn.de>]

Hello!

I don't know whether to file a bug report or not. First I'd like to hear 
some suggestions.
I'm pretty desperate  now.

I cannot get gromacs to run with PME enabled (which requires fftw) on 
gentoo.
If I turn off PME the job runs.

I tried nearly all combinations of fftw (2.1.5, 3.0, 3.1) and also the 
two latest gromacs versions (3.2.1-r1, 3.3, 3.3-r1 from bugzilla).
I turned off mpi, sse, 3dnow and resetted CFLAGS to "-O2 -march=i686" 
(also on fftw) but nothing gives  me a working gromacs :-(
I also tried the (slow) built-in fftpack - same result: gromacs stops 
after some steps (sometimes with segfault)
I used gcc (GCC) 3.4.5 (Gentoo 3.4.5, ssp-3.4.5-1.0, pie-8.7.9).

Did somebody of got gromacs running with PME on gentoo?
The same job runs with the original gromacs-3.2.1-rpms installed on a 
SUSE-9.3 system.

Mathias
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