Low Soo Mei wrote:
Hi,
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.
Mark
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
