Hello everyone, I’ve recently started learning to use LAMMPS. I ran a simulation of water flow exfoliating a two-dimensional material with the ReaxFF force field, and atoms disappeared during the run (ERROR on proc 0: Non-numeric atom coords – simulation unstable (src/OPENMP/domain_omp.cpp:58)). It seems unlikely that the atom coordinates are wrong, since I used a CIF cell file, yet the error still appears. The water molecules were added using LAMMPS’s molecule template.
I would also like you to read my input file and point out any other mistakes.
mxene_water_balance.lmp (7.8 KB)
mxene_h2o.log (13.0 KB)
When I look through your log file, the system goes to very negative energies and negative pressures quickly. For what kind of systems have the ReaxFF parameters been optimized?
Do they include water?
Thanks for your help，The force field file I used comes from “Structure and Dynamics of Aqueous Electrolytes Confined in 2D-TiO₂/Ti₃C₂T₂ MXene Heterostructures.” It includes water: Reactive MD force field: Ti₃C₂(O,OH)₂ MXene + 2D-TiO₂ + water + {Li, K, Na} (2020).
To add some details, the two-dimensional material suddenly disappeared
That shows where the forces diverted.
I have found the reason. It was caused by the incorrect setting of units. Thank you for your help
