[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).
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