Some question about fix atom/swap

[luowh35]

Dear Axel,

I have some questions regarding the fix atom/swap command while performing Monte Carlo (MC) simulations in LAMMPS. Specifically, I want to know if LAMMPS compares the energy after each individual atom type swap, or if it allows for multiple (or even dozens) of atom swaps before comparing the energy. Additionally, is there a fundamental difference between the following two sets of commands?

fix 2 all atom/swap 1 1 29494 300.0 types 1 2
run 1000

and

fix 2 all atom/swap 1 1000 29494 300.0 types 1 2
run 1

I am looking forward to your response.

[akohlmey]

@luowh35

Specifically, I want to know if LAMMPS compares the energy after each individual atom type swap, or if it allows for multiple (or even dozens) of atom swaps before comparing the energy

Do you see any indication in the documentation for the latter?

@luowh35

is there a fundamental difference between the following two sets of commands?

Yes

[luowh35]

@akohlmey

Do you see any indication in the documentation for the latter?

No, I don’t.

@akohlmey

Yes

So that’s my point about this two commands. It seems that both of them are performing 1000 MC steps, and I wonder what’s the difference between them.