The deformation of simulation box with barosatting

Good day.

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?

Thanks.

Sincerely.

From Jo.

But, I found out that the size of global simulation box, which give the boundary of periodic state, was not changed.

Not sure what you mean by this, or why you think this is the case.
Fix npt and fix press/berendsen do change the size of the
global simluation box. If you print out the volume or
box dimensions (lx,ly,lz) with your thermo into when
using them, you should see the box change.

Steve