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


From: Chuanxing Zhan <chuanxingzhan@...16...>
Date: Fri, 4 May 2018 16:14:15 +0000 (UTC)

It did happen at restart process. And the only change is time step. When I turned  the time step form 1fs to 2fs, the energy of system rose.  Is that the problem?
On Thursday, 3 May 2018, 5:42:49 PM GMT-5, Valerio Sorichetti <valeriosorichetti@...24...> wrote:


Dear Kerwin,

Does this happen as soon as you restart the simulation?
If this is the case, such a sudden increase in the energy could come from a change in the the mass of a group of atoms, or in the parameters of the some interaction potential (or in those of a bond type).
Check that you are not changing anything important when restarting the simulation.

Valerio

2018-05-04 0:09 GMT+02:00 Chuanxing Zhan via lammps-users <lammps-users@lists.sourceforge.net>:
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.

Kerwin


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