[lammps-users] Incorrect args for pair coefficients

LAMMPS LAMMPS Beginners
1

Hello everyone, I’m having some problems with the suitability of using lammps for high temperature pyrolysis simulation of PE, I hope you can help me
The data file section I use is as follows：
LAMMPS data file. CGCMM style. atom_style charge generated by VMD/TopoTools v1.8 on Mon Sep 23 15:33:14 +0800 2024
1804 atoms
0 bonds
0 angles
0 dihedrals
0 impropers
8 atom types
0 bond types
0 angle types
0 dihedral types
0 improper types
0.957500 25.048500 xlo xhi
2.420000 26.511000 ylo yhi
0.762000 24.853000 zlo zhi

Pair Coeffs

1 1H1C

2 1H2C

3 2H1C

4 2H2C

5 C1

6 C2

7 HH

8 HT

Masses

1 1.007940 # 1H1C
2 1.007940 # 1H2C
3 1.007940 # 2H1C
4 1.007940 # 2H2C
5 12.010700 # C1
6 12.010700 # C2
7 1.007940 # HH
8 1.007940 # HT

Atoms # charge

1 8 0.000000 29.542999 0.648000 12.287000 # HT
2 5 0.000000 29.466999 0.861000 13.352000 # C1
3 6 0.000000 28.016001 0.683000 13.830000 # C2
The in file section I used is as follows

REAX potential for Fe/O/H system

…

units real

atom_style charge
read_data PE.data

pair_style reaxff NULL
pair_coeff * * ffield.reax.C H

neighbor 2 bin
neigh_modify every 10 delay 0 check no

fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0

fix 4 all reaxff/species 1 100 100 species.out element H O Fe
fix 5 all reaxff/bonds 100 bonds.reaxff

dump 1 all custom 100 dump.xyz id type q x y z
run 5000

2

There is no consistency in your input, look:

→ 8 atom types

→ 1 atom types

Also, your post is not readable, not formatted, does not contain any question, and probably violate all the rules of the forum, so please take a look at the guidelines next time.

3

Thank you for your reply