Help regarding hybrid MC/MD simulation in lammps


I created an input file to perform hybrid MC/MD simulation. I am using atom/swap command to swap the position of different types. The simulation ran smoothly, however I do not see decrease in potential energy which i should expect. Could anyone please have a look at my input file and suggest me any issue with my input file? I am attaching my input file in this post.

Anas Manzoor
input-file.txt (2.1 KB)

I cannot comment on the specific question, since the input is incomplete and missing the data file.

However, from looking at the input, I have two questions:

  • why are you using the same random number seed for all fix swap instances?
  • why are you using multiple fix atom/swap instances in the first place? why not a single one?

Thank you for responding to my post. Yes, you are right I should use different random number for each swap. In my system there are 5 elements, so I am trying to swap all different pairs which seems reasonable to me.

But you should be able to do this with just one instance of fix atom/swap. Please re-read the documentation carefully.

Ok, I got it. Thank you for pointing out to me.