Dear LAMMPS users
Hi? I have performed NVT simulation at 1500 K using for 500 ps ReaxFF.
To check the temperature during the simulation time, I plotted the temperature profile, and I found something strange about 360 ps.
Temperature suddenly dropped to 0 K at about 360 ps.
I wanted to know why temperature dropped to 0 K, so I plotted energy, and I found potential energy more affect total energy than kinetic energy.
So, I plotted sub-categories energy such as bond energy, atom energy, lone-pair energy, etc.
However, I didn’t found what energy has the greatest effect on the potential energy at 360 ps.
(According to documentation of lammps, emol (molecule energy) and efi (electric field energy) are always 0, so I didn’t write those in the output file.)
Furthermore, summation of sub-categories energy is different to potential energy.
Following figure is the difference between potential energy and summation of sub-categories energy.
Why does the difference between potential energy and summation of sub-categories energy occur?
Please, help me.