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?
Yongbiao
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,
Hengjia
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will be out-of-date.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.
Steve