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


From: Valerio Sorichetti <valeriosorichetti@...24...>
Date: Fri, 4 May 2018 00:42:17 +0200

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@...463...t>:
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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