I got two ‘bogus’ in a row, I ought to be attentive from here on.
My actual simulation has defects, and runs for 250 million timesteps. Due to numerical error accumulating I start to see some drift after ~125 million timesteps. In fact, I did ask this question earlier in a different post. When I posted the simplified script for the forum with only a few thousand timesteps, I should have removed the ‘fix recenter’. I have removed it now (attached script).
Completely agree, what was I thinking? I apologize, I should have been more careful.
I am attaching two log files log_Cr0atoms.lammps and log_Cr1atoms.lammps which are the log files where I am printing displacement of Fe atoms using ‘thermo_style custom’ when number of Cr atoms is 0 and number of Cr atoms is 1, respectively. Notice, for the same simulation, when number of Cr atoms is 0, the total displacement of Fe atoms (x, y, z) is like rigid. However, if I add 1 Cr atom to the system the total displacement of Fe atoms (x, y, z) is some reasonable value (compared to rigid values).
Another key point to note is that the displacement magnitude in both the cases is similar.
dumb_int6_v2.lammps (2.7 KB)
log_Cr0atoms.lammps (18.9 KB)
log_Cr1atoms.lammps (18.9 KB)