Cannot open COMB3 lib.comb3 file

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It’s because the lib.comb3 is neither in your working directory, nor the LAMMPS_POTENTIALS environment variable is set. You have to copy the to the working directory or set the LAMMPS_POTENTIALS variable.

Michal

Yes. As I’ve indicated in my question, ffield.comb3 and lib.comb3 exists on the same working directory. That’s why I’m confused why I still get the error.

The working directory is the one from which you execute commands. The lib.comb3 file has to be in that directory or you have to set LAMMPS_POTENTIALS environmental variable.

Michal