This is a pretty basic question but I’m wondering how periodic boundary conditions are calculated? I understand the minimum image criteria and the basic concepts of PBC. What I’m interested in understanding is how in LAMMPS PBC is calculated? Also, what are some some good LAMMPS source files to look over?
Thanks for the input,
Steve
This is a pretty basic question but I'm wondering how periodic boundary
conditions are calculated? I understand the minimum image criteria and the
please note, that minimum image conditions in general do not apply in LAMMPS.
periodic boundary handling in LAMMPS comes naturally out of the domain
decomposition approach, which requires maintaining copies of atoms
from neighboring domains, that are referred to as ghost atoms. those
ghosts are real copies.
basic concepts of PBC. What I'm interested in understanding is how in
LAMMPS PBC is calculated? Also, what are some some good LAMMPS source files
to look over?
the best place to learn about PBC in LAMMPS is to study the LAMMPS
paper and learn more about its domain decomposition approach. there
are also stripped down descriptions in some of steve's presentations
at tutorials and workshops.
axel.
You can also look at src/atom_vec_atomic.cpp (and other styles)
to see where the periodic lengths are added to ghost atom coords.
Steve