Dear LAMMPS users,
I choose hybrid/overlay coul/streitz 12.0 ewald eam/alloy as alumina’s force field. After using fix 1 all nvt temp 300 2500 0.04, the alumina atoms would migrate all over the simulation box. While fix 1 all nvt temp 300 300 0.04 was used, the migration would not happen. Therefore I need a fix command to immobilize the alumina atoms and increase its temperatue as well. Can lammps realize my request? Thanks a lot.
Yours sincerely
Shuting Wang
Dear LAMMPS users,
I choose hybrid/overlay coul/streitz 12.0 ewald eam/alloy as alumina's
force field. After using fix 1 all nvt temp 300 2500 0.04, the alumina
atoms would migrate all over the simulation box. While fix 1 all nvt temp
300 300 0.04 was used, the migration would not happen. Therefore I need a
fix command to immobilize the alumina atoms and increase its temperatue as
well. Can lammps realize my request? Thanks a lot.
this is the wrong question: inst you should ask yourself *why* the system
behaves in this unexpected way.
in general, there are three possibilities:
1) the model you are using has not been parameterized/tested for the
temperature (range) in question.
2) there are mistakes in your input
3) there is a bug in the implementation of those pair styles.
forcing atoms to remain in place does not solve any of these.
i suggest you invest some time figuring out which of these applies.
axel.