[gmx-users] upgrade version - "make distclean"?
Mark.Abraham at anu.edu.au
Wed Apr 30 09:22:47 CEST 2008
Low Soo Mei wrote:
> I would like to upgrade from version 3.3.2 to 3.3.3 on my local
> computer, non-parallel for both. Can I confirm that I should
> 1) cd to the gromacs-3.3.2 directory
> 2) type "make distclean"
> 3) then delete the entire gromacs-3.3.2 directory
> , to clean 3.3.2 off my computer entirely?
2) is optional, since 3) does everything it will do. Usually, "make
uninstall" is the way to uninstall, but I haven't done it and don't know
how thorough GROMACS is here. "make distclean" is only useful to clean
up the sources when you're tinkering with the source code and want to
ensure things are in sync.
> I am still optimizing my MD simulations and would like to attribute
> simulation errors to only my simulation parameters and not to some
> installation/upgrade problem. No previous advice on upgrading was
> available from Google or the Gromacs wiki or mailing lists.
It happens so rarely that it's not a big deal :-)
One thing you can do is to install a GROMACS version into a particular
directory, like /usr/local/gromacs-3.3.3 with the --prefix option to
configure (see configure --help) and then everything is contained within
that directory (unless you use "make links"). You source
/usr/local/gromacs-3.3.3/bin/GMXRC from your shell init script and go on
with life. Later when you come to upgrade, delete
/usr/local/gromacs-3.3.3 if it makes you happier, but you really can
leave it around in case you need it. Then you install GROMACS 4.0 into
/usr/local/gromacs-4.0 as before, and change to sourcing the new GMXRC.
More information about the gromacs.org_gmx-users