I plan to run a case to verify the diffusion coefficient of water calculated by MACE potential, by comparing the diffusion coefficient calculated by traditional potential, eg, SPC/E model.

The model data is the simplified data used in LAMMPS, I just want use it to run the LAMMPS successfully.

I updated the in file, log, and error files in LAMMPS. Could anyone help me to debug the in or data file?