REAX - fortran - how to output bond orders? - which variables are correct?

My version of Lammps is the one of nov 2012. I' currently working with the reax package, written in Fortran. I aim to read out the values of the bond orders between two atoms . Can someone tell me what variable does store, even if temporarily, the values of the bond orders between two atoms in the fortran written reax package. At the beginning of the method boncor, in the file reax_poten.F, some variables are documented, that tend to contain such values but as total values for each atom however, such as:

* L 271 boo: local variable; storage of uncorrected total bond order
* L 272 bo(nbomax): stored in cbka.blk; total bond order
* L 273 bopi(nbomax): stored in cbka.blk; pi bond order

but I cannot find out what variable, and if a variable ever, contains the bond order between two atoms with the numbers of the involved atoms.

I'd be grateful for any proposal helping identifying the right variables to output.


A. Minière

Aidan may be able to answer, but if you are planning to add
diagnostic code to the Fortran lib, I think you are going down
the wrong path. The current C version of ReaxFF has a
fix species and fix reax/c/bonds commands that do this for you.
Also there is a fix reax/bonds command for the Fortran ReaxFF.


Yes, you should not have to add your own write statements to the fortran
library, as there are already LAMMPS commands that will do this. Also, you
won't be able to make it work in parallel, as the fortran library does not
have any information about MPI. Download the most recent version of
LAMMPS and look at the doc pages fix_reax_bonds.html and fix_species.html.