How to print the newly formed bond coverage using reaxff

Dear LAMMPS users,

I am currently working on a project using the ReaxFF force field and I am facing an issue that I could use your help with. My goal is to print or find the data for the newly formed bond coverages, as shown in the figure provided (DOI: 10.1021/acs.jpca.6b11310).

Here is the input file:

units real
dimension 3
boundary p p s
atom_style charge
read_data # name of your input file
pair_style reax/c NULL
pair_coeff * * ffield Si O H # name of your force field
neighbor 0.5 bin
neigh_modify every 1 delay 0 check yes

compute reax all pair reax/c
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]

fix a all qeq/reax 1 0.0 10.0 1e-6 reax/c
fix b all reax/c/species 1 1 400 species.reaxc element Si O H
min_style cg
minimize 1e-15 1e-15 100 100
velocity all create 300 876848 dist gaussian units box

fix 1 all nvt temp 800.0 800.0 100.0
fix 4 all wall/reflect zlo EDGE zhi EDGE

fix 2 all bond/break 100 2 1.2
fix 3 all bond/create 100 1 2 0.8 1

timestep 0.10
thermo 100
thermo_style custom step temp pe ke etotal press lx ly lz vol

dump output all xyz 100
dump_modify output element Si O H
dump_modify output sort id
dump bondinfo all bond/local 100 bondinfo.txt

run 2000

write_restart NVT_final.restar

However, I encountered an error during the simulation:

ERROR: Invalid bond type in fix bond/break command (src/MC/fix_bond_break.cpp:63)
Last command: fix 2 all bond/break 100 2 1.2

I would greatly appreciate any suggestions or guidance on how to resolve this issue.

Thank you!

I think you need to use fix reaxff/bonds command — LAMMPS documentation and not fix bond/break–ReaxFF doesn’t have explicit bonds.