[gmx-users] Re: upgrade version - "make distclean"?

Low Soo Mei lowsm at bii.a-star.edu.sg
Wed Apr 30 17:21:19 CEST 2008

Thanks David and Mark for your helpful comments.  Just to follow up, 
make uninstall works very well - I executed it in the directory that was 
untarred from the source 3.3.2 tarball, and it removed all the 3.3.2 
files in both that directory and the /usr/local/gromacs (default 
installation path).  Even though the /usr/local/gromacs subdirectories 
(and subsubdirectories and all) still existed, they were all empty.  So 
I did a rm -rf /usr/local/gromacs .

The symbolic links I made with 3.3.2 in /usr/local/bin, I also removed, 
with rm -f.  after the make uninstall.

So this gave a good clean setup, no gromacs files were left.
(I protected my hand-created .itp files by moving them elsewhere before 
starting to uninstall.)

Mark's suggestion for ./configure --prefix=/usr/local/gromacs-3.3.3 
worked wonderfully as well.  I didn't do "make links" this time because 
wanted to try out the source command suggested.  Am happy to say that 
source /usr/local/gromacs-3.3.3/bin/GMXRC _didn't_ work in my .bashrc 
init script until I kicked myself silly for forcing GMXRC to detect 
which shell had initialized when the shell hadn't finished initializing 
yet, the source /...../GMXRC being the very last line of the init 
script.  Doing a source /usr/local/gromacs-3.3.3/bin/GMXRC.bash worked 
perfectly though.  Sheer beginner's "luck" ;-)

I do have another question:  for both 3.3.3 and 3.3.2 my computer could 
not pass the simple/rb1 test, although I'd compiled with gcc34.  Is this 
test failure of concern?  I am using Fedora 8 on a core 2 duo.  The same 
test failure happened on 3.3.2 on my work computer which is Fedora 8 on 
pentium 4 dual-core.  (i haven't tried installing 3.3.3 on that yet).

Soo Mei

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