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[lammps-users] Energy drift
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[lammps-users] Energy drift

From: Chuanxing Zhan <chuanxingzhan@...16...>
Date: Tue, 15 May 2018 18:58:31 +0000 (UTC)

Dear lammps users,
Sorry to send a wrong reply email before. I have questions about the energy drift of equilibrating system.
I ran a simulation and the equilibrated at different time-step. However, the energy results of same system show the different energy at different time-step. Then I ran a example script in the lammps example, the energy results of the example system  has the similar problem.

I know the "shadow" Hamiltonian may cause various energy results of same system at different time-step. Did the lammps compute the actual Hamiltonian mechanics of the system? Can anybody give any comments?


Attachment: example.jpg
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