Dear lammps experts,
I am stuck in an errpr that when I use fix reax/c bonds on a symmetric tilt grain boundary model.
ERROR: Atom IDs must be consecutive for fix reax/c bonds (…/fix_reaxc_bonds.cpp:70)
Part of my model is as follows:
1-Creation of bicyrstal model
lattice fcc 3.52
region box block 0 15 -10 10 0 5 side in
create_box 5 box
region left block INF INF -10 0 INF INF side in
lattice fcc 3.52 orient x 5 -9 0 orient y 9 5 0 orient z 0 0 1
create_atoms 3 region left
region right block INF INF 0 10 INF INF side in
lattice fcc 3.52 orient x 5 9 0 orient y -9 5 0 orient z 0 0 1
create_atoms 3 region right
2-Read-water
read_data data.watervmd add append offset 3 0 0 0 0 group medium shift 55 -15 -1.2
group medium type 4 5
3-Force field
pair_style reax/c lmp_control
pair_coeff * * ffield.reax Ni Cr Fe H O
delete_atoms overlap 0.35 grain1 grain2 compress yes bond yes
fix BOND all reax/c/bonds 5 bonds.reaxc
Hope for your help which will be highly appreciated!
Thanks in advance,
Xiaolong from Korea Aerospace University