I’m beginner for using LAMMPS.
Recently, I used barosatting with ‘fix press/berendsen’ for maintaining the constant pressure condition.
At that time, to rescale the system pressure the volume of simulation box was deformed. It’s natural.
But, I found out that the size of global simulation box, which give the boundary of periodic state, was not changed.
So, there were vacancy without particles between the boundary of reduced simulation box, which incorporate the atoms, and the boundary of periodic condition.
It is unexpected situation.
So, this is my point.
Could I rescale the boundary of periodic condition as the size of simulation box decrease due to barosatting?