lammps error about fix reax/c bonds

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1

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

2

*Dear lammps experts,*

I am stuck in an errpr that when I use fix reax/c bonds on a symmetric
tilt grain boundary model.

​the error message is self-explanatory. you need to debug how it happens,
that your atom ids are not consecutive.
e.g. you can write out a (sorted) dump file and check it manually.

axel.​