Dear All,
I am writing for some clarification regarding how global Atom and Molecule IDs are handled in LAMMPS.
As I understand, the global atom ID for atom i on the local processor is accessed via tag[i]
(a) Is there an analogous mapping to get the global molecule ID associated with atom i on the local processor (i.e., the molecule ID specified in the .dat by the user)?
(b) Do GLOBAL atom and molecule IDs change if sorting is turned on, or does this just affect how they are arranged on the local processor?
Many thanks for your help.
Kind regards,
Cord
Dear All,
I am writing for some clarification regarding how global Atom and Molecule
IDs are handled in LAMMPS.
As I understand, the global atom ID for atom i on the local processor is
accessed via tag[i]
(a) Is there an analogous mapping to get the global molecule ID
associated with atom i on the local processor (i.e., the molecule ID
specified in the .dat by the user)?
yes, via atom->molecule[i]
(b) Do GLOBAL atom and molecule IDs change if sorting is turned on, or
does this just affect how they are arranged on the local processor?
they don't change; the only the order of how atoms are stored on each
local processor is changed.
axel.
Great. Thank you for the clarification!