Re: [gentoo-science] Problems with gromacs and fft

[Donnie Berkholz]

Mathias Weigt wrote:
> Servus!
>
> Meanwhile I found the solution for the gromacs-3.3 problem and there is
> an ebuild with a patch for PME in bugzilla:
> http://bugs.gentoo.org/show_bug.cgi?id=118421
>
> Gromacs-3.3 seems to run now. I still have no idea why gromacs-3.2.1
> didn't want to run my pme-calculation but this isn't of interest
> anymore. I think we stick to patched gromacs-3.3 now.
>
> (The problem with pme did not occur on every system - e.g. not with the
> demo with pme enabled)

I'm looking to add that version once we get things finalized on the bug.
Until then, if somebody feels like developing it in the science overlay,
they can.

Same goes for fftw-3.1, although I haven't really touched fftw before --
that's been ribosome and phosphan.

Thanks,
Donnie