fix reax/bonds with reaxC


The reax/bonds fix does not work with the C version of reax. Is this correct or am I doing something wrong here?


No, it only works with the original Fortran version currently.
Aidan may want to comment.


This is something that should be fairly straightforward to add to extend to
work with pair_style reax/c, but it has not been a priority so far.

Metin and Mike, have either of you looked into this?



I think Mike was using the native reax/c trajectory utility to get the bond information from reax/c simulations. If you set write_freq to a non-zero value and only bond_info to 1 in the reax/c control file, bonds above the bond_graph_cutoff will be printed to the trajectory (with some minimal extra stuff).

I might look at implementing the reax/bonds fix for reax/c if desired, but the earliest I can get to it would be in June.


Thanks to Mike Russo for contributing a Perl script that analzes the output
from the *.trj file that is generated on request by pair_style reax/c.

I tweaked it a little to make it work with the TATB example. It has been
checked in to the tools/reax directory and the necessary modifications to
examples/reax/control.reax_c.tatb have been checked in also.

Aidan (1.92 KB)


thank you very much for the perl script to Mike, and the support from Steve and Hasan.