[lammps-users] for help!

Dear all,

     I have met several problems.

Problem 1: I use the lammps to simulate the adatom on the surface, when I
set “boundary p p fs”, and add “fix addbox addbox wall/reflect zhi”,
however there is still a mistake about “ERROR: Lost atoms: original 3096
current 3092”. How can I handle the problem?

Problem2: I want the adatom atoms first in arrayed configuration, and they
will become random during the simulation, however, they just contain the
arrayed configuration and move downward to the surface (surface is partially
fixed and boundary is p p p). When I set the surface free and p p p
boundary, then I can obtain what I want—arrayed adatom atoms become random
and deposit to the surface, only the adatom near the top are always there.
If I change the boundary to p p fs, then, everything is as wrong as the
situation in (surface is partially fixed and boundary is p p p). I just
confused about that. Could anyone give me some suggestions?

Problem3: Maybe it is the problem of the computer cluster, I have found that
in dump file, some frame will contain more atoms than the normal number. I
guess this is correlated with mpi or something associated with the parrellal
calculation. Have anyone met the same problem?

Best wishes,

Xiaojing