[lammps-users] about tersoff variables

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1

Dear Lammps

Could you explain these meanings? 1. atom->tag, 2. atom->nlocal, 3. list->inum, 4.list->ilist,

  1. list->numneigh, 6. list->firstneigh. 7. map[type[i]].

These variables are in the directory of src/pair_tersoff.cpp, and they are in the definition of void PairTersoff :: compute(int eflag, int vflag)

Thank you veru much!

Anderson

2

Dear Lammps

dear anderson,

Could you explain these meanings? 1. atom->tag, 2. atom->nlocal, 3.
list->inum, 4.list->ilist,

5. list->numneigh, 6. list->firstneigh. 7. map[type[i]].

These variables are in the directory of src/pair_tersoff.cpp, and they are
in the definition of void PairTersoff :: compute(int eflag, int vflag)

please have a closer look at the code and the explanations of how
lammps is structured and does compute interactions with domain
decomposition and neighbor lists.

these are either the neighbor lists with offsets indicating "local"
and "ghost" atoms and their respective type numbers.

it may be simpler to figure this out by looking at the
PairLJCut class first.

cheers,
   axel.

3

Anderson,

Here are the meanings of the variables you were wondering about:

  1. atom->tag — the unique global ID of that particular atom. It is of type int *, and is indexed from 0 to atom->nlocal.
  2. atom->nlocal — the number of atoms owned by the processor.
  3. list->inum — the number of interactions in the neighborhood list.
  4. list->ilist — the neighborhood list.
  5. list->numneigh — the number of interactions with atom i.
  6. list->firstneigh — the first neighbor of atom i.
  7. map[type[i]] — the atom type of atom i.

Paul