Incorrect args for pair coefficients

LAMMPS LAMMPS General Discussion
1

Respected lammps users, I made a alloy model with LAMMPS and a CO2 gas model with MS. But when I read data from MS I got this error:
ERROR: Incorrect args for pair coefficients (src/REAXFF/pair_reaxff.cpp:280)
Last command: read_data CO2.data add append shift 0.0 0.0 39.4
CO2.data (22.3 KB)
Fe_Cr.data (399.4 KB)
in.AllCO2.lammps (1.4 KB)

Do you have some advices for me to solve it? Thank you very much!

2

You have pair coeff settings in the CO2.data files that are meant for a different pair style.
If you want to use that data file with ReaxFF you will have to modify it accordingly. ReaxFF does not support bonds or angles and is incompatible with any Coeff section in the data file.

3

Thank you for reply! I get it. I’ll try to modify the data files.