This is Wen. My question is about lost atoms. The error information tells me
"A thermodynamic computation has detected lost atoms". I don't know why atoms
lost and what I should do to deal with those lost atoms. I have searched that
problem in the manual but it does not help me much. Could anyone give me some
explaination or information on that? Thanks in advance.
There’s a multitude of ways to “lose” atoms. Basically it means
one or more atoms left your simulation box and LAMMPS can’t find
them. If you have non-PBC, this could be just fine. If not, they probably
got blown far away due to a large force. If you print thermo every step
and set the thermo_modify lost parameter to “error” the code will stop
immediately when it loses an atom.