[gmx-users] Binary compatibility Gromacs 3.x <-> 4.0

Jussi Lehtola jussi.lehtola at helsinki.fi
Wed Oct 8 17:47:16 CEST 2008

On Wed, 2008-10-08 at 17:33 +0200, David van der Spoel wrote:
> >>> Explanation: I am working on a package of Gromacs 4 that is going
> to be
> >>> included in Fedora. Is there still a need to have a separate package for
> >>> Gromacs 3.3.x or is just Gromacs 4 enough?
> >> Gromacs 4.0 can read all old files from gromacs 3.3.
> > 
> > OK. So in your opinion having the latest version is enough?
> Yes, I would be in favor of always installing the latest version as 
> "gromacs". One could consider also installing older versions. Another 
> nice thing might be to include both single and double precision versions.

Yes, that is my intention - the gromacs package is always the latest
(stable) release available. The question was whether to package also an
older release version.

The packages contain everything in both single and double precision
(e.g. mdrun & mdrun_d), and also mdrun in MPI-versions (mdrun_mpi and
mdrun_mpid). When the gromacs makefile is modified to have a make
parallel option to obtain also the couple of mpi-enabled analysis tools
I will add them to the package.

On Wed, 2008-10-08 at 17:36 +0200, Berk Hess wrote:
> Hi,
> The latest version is not officially out though.
> We expect the official release very soon.
> When do you need it?

No hurry - I'm using rc3 for now. Once the final comes out it won't be a
big thing to release new packages.

The main question for now has been where to put the binaries, since
there are so many of them and some of them have very general names that
might clash with other packages. The solution is very likely environment

I'll send more info about the package when it's accepted. It will be
available at least for RHEL 4, 5 and Fedora 9 and 10.
Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50623
Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi

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