You describe your simulation to humans instead of just sharing the input deck. Are you expecting anyone to run your simulation in their head based on how they interpret/remember LAMMPS commands? Well, good luck with the answers!
I can only make two educated guesses:
- If a sample drifts, it can be due to poor conservation of energy due to incorrect settings (eg large timestep) or to excess kinetic energy due to the creation of defects.
- Having a
fix momentumin the production run is hardly a good idea. If the sample still drifts, increase the equilibration run by 1M steps. - Since it is the first post, Please Read This First: Guidelines and Suggestions for posting LAMMPS questions. It will avoid so much pain.
Well, I made three in the end.