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[lammps-users] shear wave in equilibrium simulations
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[lammps-users] shear wave in equilibrium simulations


From: Reza Has <reza.has86@...24...>
Date: Wed, 16 Aug 2017 13:21:42 +0200

Dear Lammps users/developers,
I have an issue that I thought you might have encountered before. I simulated a 3D system of particles with binary Lennard-Jones (Kob-Anderson 80:20) potential in glassy/liquid state. The simulations does not involve any loading. So therefore I expect only some fluctuations in displacement of the particles. But when I analysed the displacement profile of my system, I see rather oscillations in a wave form rather than fluctuations (the displacement profile is attached). The system is fairly big (N>1e6). I have used both current version and some older version.

Details of the simulation:
system is equilibrated in liquid state (NVT) T=2.0 (T_g~0.4), brought to the final temperature (NVT) (T=0.6 or T=0.2), equilibrated/aged at the final temperature long enough, then displacement is analysed.

I would really appreciate if anyone can help me to avoid this large (in my view non-physical) fluctuation.

--
Reza

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