Subject: Assistance Needed with LAMMPS Error: "Must define pair_style before Pair Coeffs"

[zb3lyp]

Dear Developers,

I hope this message finds you well.

Based on the transformed input files (data.gro2lmp and in.gro2lmp), I ran LAMMPS calculations but encountered the following error:

Error: "Must define pair_style before Pair Coeffs"

I am unsure how to resolve this issue. Specifically, I would like to know how to correctly define the pair_style, bond_style, dihedral_style, and improper_style for my system.

I would greatly appreciate any guidance or suggestions you can provide to address this problem.

Thank you in advance for your time and support!

Best regards,
Wencai

[hernanchavezthielemann]

Hello Wencai @zb3lyp ,

It sounds like you have some wrong configuration, and seems more like a LAMMPS question,
I would need more details in order to help you.
Maybe you can upload your input files and any other relevant info that might be relevant.

Best,
Hernan.