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Re: [lammps-users] Problem in Pt cluster
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Re: [lammps-users] Problem in Pt cluster

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 13 Oct 2017 00:09:38 -0400

On Thu, Oct 12, 2017 at 9:43 PM, 吴胜 <ws930819@...6040...> wrote:
> Hi everyone,
> I am doing research about Pt catalyst using ReaxFF. The data file is created
> in VMD. Something confused me a lot. When i calculated in lammps, the Pt
> cluster always dispersed into many single atoms. But the Pt cluster is
> supposed to be linked as a ball according to other literature. So i am
> wondering is the data file incomplete for the bond information or something
> else? Thanks a lot.

no, just set your thermo output to a smaller number and you see that
your starting configuration just has very high potential energy, which
will turn into kinetic energy, i.e. temperature. like over 100000

this usually means either a bad geometry, or a bad force field or
incorrect parameter assignment.


> Dandy Bootman
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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.