[molpro-user] How to debug molpro within gdb

Tatiana Korona tania at tiger.chem.uw.edu.pl
Wed Apr 26 23:22:52 BST 2006

On Thu, 27 Apr 2006, Benj FitzPatrick wrote:

> Hello,
> I'm having problems running molpro from within gdb (I'm trying
> to find the problem encountered in my previous post) because
> the executable isn't called directly.  Man, info and google
> didn't really seem to give me any good information on how to
> work around a problem of this nature, so I'm sorry if this
> should be posted elsewhere (a gdb list?).
> If I try to give gdb the script I use it chokes because the
> script is not an executable.  If I give gdb the executable it
> exits because it can't find the molpro registry.

A variable LIBMOL should be defined, e.g. for bash
export LIBMOL=$molpro/lib/

Then you can use gdb for molpro.exe

Best wishes,


Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND

`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)

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