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Re: [lammps-users] Energy rise
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Re: [lammps-users] Energy rise

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 3 May 2018 18:18:19 -0400

On Thu, May 3, 2018 at 6:09 PM, Chuanxing Zhan via lammps-users
<> wrote:
> Dear Lammps Users,
> Hello, everyone. I used the lammps to equilibrium small organic system. The
> system seems equilibrated after a long simulation period under npt ensemble.
> However, when I continued to run the simulation, the energy increase at a
> point and enter to equilibration again. Dose anyone know what happen with
> the system, or is this result reliable? Any help would be appreciated.

nobody can know for certain from just looking at the evolution of the
energy. there are several possible explanations.
the first thing to check is whether there is a significant change in
geometry that coincides with the change of total energy.
or whether this change happens at the point in time when you restart.

> Kerwin
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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.