Incorrect chemical formula in species.out file

LAMMPS LAMMPS General Discussion
1

pair_coeff * * ffield.reax.021.CHONSSi C H S
fix 5 all reax/c/species 1 100 2000 species.out

The order in the data file is C, H, S element, and only the C, H, S element in the C/H/O/N/S/Si force field file is used, but the output in the species.out file is the molecule of C, H, O. What is wrong?

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2

Your fix reaxff/species command.

It is missing the “element” keyword. By default, that is set to C H O N. Please see the documentation: fix reaxff/species command — LAMMPS documentation

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