Strange dump custom/atom output

Hi everyone,

  I attempted to generate unscaled coordinates from a simulation where the
limits of the simulation box are all positive values. However, several
atoms in the dump file were outside this range, i.e., with negative
coordinates. Is this normal? My main commands are

lattice fcc 3.7075

region caixa block 0 70 0 30 0 70
create_box 3 caixa

create_atoms 1 random 235200 19748263 NULL
create_atoms 2 random 235200 72273871 NULL
create_atoms 3 random 117600 93562387 NULL
...

dump xyz all atom 1000 slab.xyz
dump_modify xyz scale no

  This should produce only positive coordinates, shouldn't it?
  Running up-to-date linux version. This also happened with dump custom.

  Regards,
  Luis Goncalves

From the dump doc page:

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.

Steve

1 Like

Thanks, Steve! I knew there was something silly going on...

Luis