[gmx-users] Installing multiple versions of GROMACS together? - program suffix

Mark Abraham Mark.Abraham at anu.edu.au
Thu Jan 13 23:20:29 CET 2011

On 14/01/2011 8:48 AM, devicerandom wrote:
> On 13/01/11 21:28, Justin A. Lemkul wrote:
>>>> Instead
>>>> of installing in the same directory where there are existing
>>>> executables, what happens if you try to install in a fresh directory?
>>> Uhm, I don't get it - how installing in another directory could change
>>> their names? I still don't dare to type "make install" until I see
>>> g_hbond_453 instead of g_hbond, for example :)
>> I wanted to make sure you hadn't simply over-written existing
>> executables, or that there was no strange (unexpected) conflict with
>> installing to the same directory.
>> If you're worried about what you're seeing assembled in the source tree
>> vs. what's installed, don't. The binary built in the source tree is
>> g_hbond, but will be installed as g_hbond_453:
>> $ make install
>> ...
>> /bin/sh ../../libtool --mode=install /usr/bin/install -c g_hbond
>> '/home/justin/gmx453/bin/./g_hbond_453'
>> /usr/bin/install -c g_hbond /home/justin/gmx453/bin/./g_hbond_453
> Thanks, indeed it works -I didn't think it was make install doing the 
> rename.
> However now I have another doubt. I installed it in another directory, 
> to be sure, and indeed the /lib /share /include directories keep their 
> original names -and this feels bad because of clashes. So, I wonder: 
> let's say I have a directory gromacs_407 and another gromacs_453. Each 
> of them contains their /bin, /lib, /share, /include, /top. Does each 
> gromacs know to look in its own correct directory for FF files, for 
> example? (so that gromacs_407 looks in gromacs_407/top and gromacs_453 
> looks in gromacs_453/top ?)

This is the point of using the GMXRC environment variable. It controls 
which $GMXDIR/share/top is used by the current invocation of (say) 
pdb2gmx. If none is specified, then it falls back to the one located in 
the place it was installed, IIRC.


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