[gmx-users] Updating/upgrading GROMACS

Szilárd Páll pall.szilard at gmail.com
Thu Mar 2 20:23:02 CET 2017

Hi Gregory,

If you have installed in the default system location, you definitely
should clean up before you install a new version (if you did not
change the default path, you can just remove /usr/local/gromacs).

However, you can keep multiple installations and simply use whichever
you need? All you need to do is pass e.g.
-D CMAKE_INSTALL_PREFIX=/somepath/gromacs-2016.2
to the cmake invocation and before using the new installation do
source /somepath/gromacs-2016.2/bin/GMXRC

This way you can easily switch between versions, compare, or keep
working concurrently on different projects with the same version that
you started out with!


On Thu, Mar 2, 2017 at 6:02 PM, Gregory Poon <gpoon at gsu.edu> wrote:
> Hello all:
> I would like to get some advice on updating/upgrading an existing GROMACS
> installation.  I realize that this may actually be a more general
> UNIX/ubuntu question, but I really would like to not foul this up on the
> local machines that we really need to keep running. In particular, could I
> do something as naive-sounding as renaming the existing folder in
> /usr/local/ and proceeding with a new installation?  Would linking to the
> GPU library complicate matters?
> If it matters, we have machines that are running 5.1.4 and 2016.1 that I
> would like to have 2016.2 running.
> Many thanks in advance,
> Gregory
> --
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
> mail to gmx-users-request at gromacs.org.

More information about the gromacs.org_gmx-users mailing list