[gmx-users] installation gromacs 3.3

Mark Abraham Mark.Abraham at anu.edu.au
Fri Nov 4 21:16:20 CET 2005

Vincent Ballenegger wrote:
> Dear gmx-users,
> I'm trying to upgrade to gromacs 3.3, but have a little problem with the 
> installation of the new version.
> I did the following (on a Linux SuSE 9.2 machine with a Pentium IV processor)
> 1) make uninstall (to uninstall gromacs 3.2.1)

I would not expect 'make uninstall' for gromacs 3.3 to be able to 
uninstall any arbitrary previous version of gromacs... for a start it 
won't know where you put it. In particular, 'make links' was needed in 
gromacs 3.2.1 to get the symlinks you describe made & I expect the links 
you describe are left over from then... check the file modification 
times. By default gromacs 3.3 will put itself in /usr/bin - I suspect 
the executables you describe are still 3.2.1...

> 2) rpm -ivh fftw3-3.0.1-4.i386.rpm
>    rpm -ivh fftw3-devel-3.0.1-4.i386.rpm
> 3) cd gromacs-3.3
> 4) ./configure
> 5) make
> 6) make install
> The directory /usr/local/bin/ contains now symbolic links to the executables 
> in /usr/local/gromacs/i686-pc-linux-gnu/bin/mdrun.
> The problem is there no executable 
> in /usr/local/gromacs/i686-pc-linux-gnu/bin; the executables are actually 
> in /usr/local/gromacs/bin/)!
> Should I correct all the symbolic links to point to the actual location of the 
> executables, or is it a sign that I did something wrong in the installation 
> process?


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