What atoms are in bond_react_MASTER_group exactly?

LAMMPS
1

I’m confused. I thought that atoms that have reacted would appear in the bond_react_MASTER_group, and that this group would then be cleared and refilled at the next reaction step.

However, when I use

fix r1 all bond/react react R1 all 10 1.5 2 pre_1 post_1 map_1.simple prob 0.9 10101

and dump bond_react_MASTER_group every 10 timesteps (i.e., at the same frequency that reaction attempts are made), I observe that the same atoms appear multiple times over the next 20–50 timesteps.

Does this mean that the group is not cleared at every reaction step? Or does it indicate that these atoms have not actually reacted yet?

2

The ‘bond_react_MASTER_group’ contains all currently reacting atoms. The atoms are retained in this group for a default of 60 timesteps after they react. This duration can be modified with the ‘stabilize_steps’ keyword.

3

thanks!