[Debichem-devel] GROMACS 4.6-beta1 release

[Susi Lehtola]

On Fri, 30 Nov 2012 19:15:38 +0100
Mark Abraham <mark.j.abraham at gmail.com> wrote:
> Hello Jussi, Klaus, Nicholas and Christoph,
> 
> I understand you guys manage the distribution of GROMACS packages for
> the major Linux distributions.
> 
> We've just made a beta release for GROMACS 4.6, and anticipate a few
> more over the coming weeks and then a final release in the next two
> months or so. We'd love for the packages to make their way out into
> user space so we can get some feedback and uptake. We have made a
> major shift to using CMake rather than autotools for our building and
> packaging, which probably means the existing packaging schemes will
> need some updating. Do let us know if we can help with details or
> advice there.
> 
> Source tarball:
> ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6-beta1.tar.gz Manual
> PDF: ftp://ftp.gromacs.org/pub/manual/gromacs-manual-4.6-beta1.pdf
> Install guide:
> http://www.gromacs.org/Documentation/Installation_Instructions

Hi,


first of all, please use gromacs-owner at fedoraproject.org as the contact
address, since it will automatically go to all maintainers.

I squeezed in the time to have a look at this. I have been using CMake
to build Gromacs in Fedora for some time now, so there are no problems
on that end.

However, GMX 4.6b1 fails to compile on Fedora 18 (GCC 4.7.2):

gromacs-4.6-beta1/src/gmxlib/nonbonded/nb_kernel_avx_256_double/kernelutil_x86_avx_256_double.h:80:5:
error: incompatible type for argument 1 of 'gmx_mm256_set_m128'


On another note, it seems that the cmake script detects the CPU on the
compile system and produces an optimized version for the specific CPU.
Naturally this is somewhat problematic for distributions, since e.g. an
x86_64 binary should run on all x86_64 systems. Is this the case or not?
-- 
Susi Lehtola
Fedora Project Contributor
jussilehtola at fedoraproject.org