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Re: [lammps-users] How to deal with the migration of the alumina atoms ?
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Re: [lammps-users] How to deal with the migration of the alumina atoms ?


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 11 Sep 2017 14:47:19 -0400



On Mon, Sep 11, 2017 at 10:10 AM, Shuting Wang <wangshuting@...6572...> wrote:

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.​


Yours sincerely 
Shuting Wang

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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.