Dear lammps Users
I have faced “shake atoms %d %d %d missing on …” error in a simulation with slab correction. I know that one of the molecules passes the boundary which the slab-correction is assigned. Losing this molecule does not have considerable influence on the simulation though. How can I pass over this issue without changing the simulation box?
I also used “thermo_modify” command with “lost ignore” option and it did not work.
Thank you so much.
Best regards,
Reza
Dear lammps Users
I have faced "shake atoms %d %d %d missing on ..." error in a simulation
with slab correction. I know that one of the molecules passes the boundary
which the slab-correction is assigned. Losing this molecule does not have
considerable influence on the simulation though. How can I pass over this
issue without changing the simulation box?
when using slab correction, you must never let atoms get even close to
the box boundaries.
when you use the kspace_modify command, LAMMPS increases the box
length in z-direction. this added space must not have any charges in
them. the simplest way to prevent this, is to place a wall on the
original box boundary with fix wall.
I also used "thermo_modify" command with "lost ignore" option and it did not
work.
nope.
axel.