To give some detail of my message.
During the simulation, I print : Step Temp E_pair E_mol Tot_ Eng Press
53 600 0 27.672161 28.525278 3356.784
20000 638.4112 0 27.871209 28.778941 6776.9679
40000 666.05221 0 27.78253 28.729564 -833.93178
60000 486.86297 0 27.774174 28.466426 1578.8261
80000 520.00695 0 28.187929 28.927307 12075.273
I see that temperature change rapidly, each steps. Or I execute my simulation with NVT condition.
I tested my script in the simple system, Ge, and I don’t observe this behaviour. For Ge, I used the Tersoff potential.
You can also see a high change of the press in the supercell.
From these observations, I suggested a problem with the initial structure, but my structure has been relaxed by DFT calculation.
And I think, it is correct.
Do you know the cause of this problem “temperature behavior” ?
I saw 2 Warning in my log file:
WARNING: Inconsistent image flags (…/domain.cpp:756)
WARNING: Bond/angle/dihedral extent > half of periodic box length (…/domain.cpp:877)
From the previous talks, I can understand that these warnings don’t change the MD simulation.
I don’t know the cause of these warnings !
The structure for my system is cubic (6.50 Angstrum). time step = 1fs with equilibration 200ps and product phase of 20 ns (I stopped this latter).
I run with my force field: bond, angle, dihedral, van der wall. I checked the parameters for all functions.
I see a clear oscillation of the temperature during the simulation.
You see the log file for my simulation.
Let me the error in this log file.