f,x,type arrays

LAMMPS LAMMPS Mailing List Mirror
1

Hi,

I would like to know in which source file is the size of f,x and type
assigned. As far as I know, f[i], 0<=i<n refers to the force on local atoms.
What about f[i], i>n?

Thank you,
Marcus

2

Hi,

I would like to know in which source file is the size of f,x and type

the atom_vec_*.{cpp,h} files.

assigned. As far as I know, f[i], 0<=i<n refers to the force on local atoms.
What about f[i], i>n?

what is n? nlocal? then i >=n refers to ghost atoms.
whether those forces are considered (and computed)
depends on the settings for the newton keyword.

axel.

3

Thank you. Yes n refers to nlocal. Suppose if I calculate the force on a
ghost atom on one processor to be of a particular value and the newton
command is set to on. Will the force on another processor which owns this
atom (the ghost atom is local to this processor) be automatically set the
same by LAMMPS even if I do not do the same calculation on this local atom?

Marcus

4

Thank you. Yes n refers to nlocal. Suppose if I calculate the force on a
ghost atom on one processor to be of a particular value and the newton
command is set to on. Will the force on another processor which owns this
atom (the ghost atom is local to this processor) be automatically set the
same by LAMMPS even if I do not do the same calculation on this local atom?

i assume this refers to non-bonded forces, right?
then what is computed where is decided by the
neighborlists. with newton_pair set to on, each
pair of atoms will shown up in the neighbor lists
exactly once.

axel

5

And the forces on the ghost atoms will be summed to the owning
atoms by LAMMPS automatically if newton is on.

Steve