[lammps-users] (no subject)

Hi, Steve,

When I checked the output of lammps (lammpstrj format), I foundd the coordinates of particles could be slightly negative or greater than one. I believe it is due to rounding. Could you please fix it? Thank you!

for example:

1806 2 1.00125 0.216207 0.5

Have a nice weekend!



The LAMMPS users manual indicates that periodic boundary conditions are only enforced when the neighbor lists are rebuilt:

IMPORTANT NOTE: Because periodic boundary conditions are enforced only on timesteps when neighbor lists are rebuilt, the coordinates of an atom written to a dump file may be slightly outside the simulation box. (See http://lammps.sandia.gov/doc/dump.html.)

So it is not a result of rounding errors; it just indicates that the particles move a bit before the PBC’s are re-applied.