[gmx-users] Updating/upgrading GROMACS

[Szilárd Páll]

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!

Cheers,
--
Szilárd


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
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