Could atoms be missing even when boundaries are p p p?

Hi, I think that if you provide the following information will be helpful to solve your problem

01 what version of the lammps you are using?

02 Are you use mpi or singe-processor?

03 do you use any special command like shake?


Dear Yongbiao,

1, I am using lammps-1Feb14.
2, I am using single processor.
3, No, I didn’t use special commands like shake.

I think the way to solve the problem is to add a reneighboring step when doing Monte Carlo run, so that it will help keeping the atoms in the box.

Thank you,

If you move atoms randomly the COM will drift like

it’s doing a random walk. Your moves do not

preserve the COM. It’s the same with the Langevin

thermostat which kicks atoms randomly.

Likewise if you never trigger a reneighbor and do

zillions of moves, you will eventually have atoms

wander far outside the box and the neighbor list

will be out-of-date. Doing an occasional reneighbor

(and periodic remap) should fix both problems.