[gmx-users] installation gromacs 3.3

Vincent Ballenegger vincent.ballenegger at univ-fcomte.fr
Sat Nov 5 10:00:53 CET 2005

> > I'm trying to upgrade to gromacs 3.3, but have a little problem with the
> > installation of the new version.
> > I did the following (on a Linux SuSE 9.2 machine with a Pentium IV
> > processor) 1) make uninstall (to uninstall gromacs 3.2.1)
> I would not expect 'make uninstall' for gromacs 3.3 to be able to
> uninstall any arbitrary previous version of gromacs... for a start it
> won't know where you put it. In particular, 'make links' was needed in
> gromacs 3.2.1 to get the symlinks you describe made & I expect the links
> you describe are left over from then... check the file modification
> times. By default gromacs 3.3 will put itself in /usr/bin - I suspect
> the executables you describe are still 3.2.1...

I should have mentionned that I did 'make uninstall' using the installation 
script of gromacs 3.2.1. This command did correctly remove gromacs 3.2.1, 
except for the symlinks in /usr/local/bin which date from mai 2005 and are 
hence from a previous version of gromacs (3.1.2 or perhaps 3.1.4).

The executables in /usr/local/gromacs/bin are from version 3.3 (running 
'./configure --help' in gromacs 3.3 informs us it will install the 
executables by default there. I guess I simply have to add the 
directory /usr/local/gromacs/bin to my PATH and everything will be fine, but 
it's strange that the installation script did not do it for me.


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