problem in create_atoms single

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1

Dear Lammps-users

i am trying to create a system with interstitial atoms that can occupy in octahedral sites so i used create_atoms single command, but then after creating the system , some of my create_atoms single were not created and it said: where do u think i made mistake? thanks

created 0 atoms,

here is my code:
units metal
boundary p p p
atom_style atomic
pair_style meam
lattice fcc 3.5945
region box block 0 140 0 100 0 80 units box
create_box 2 box
create_atoms 1 box
create_atoms 2 single 0.5 0.5 0.5
create_atoms 2 single 0.5 0.5 1.5
create_atoms 2 single 0.5 0.5 2.5
create_atoms 2 single 0.5 0.5 3.5
create_atoms 2 single 0.5 0.5 4.5
create_atoms 2 single 0.5 0.5 5.5
create_atoms 2 single 0.5 0.5 6.5
create_atoms 2 single 0.5 0.5 7.5
create_atoms 2 single 0.5 0.5 8.5
create_atoms 2 single 0.5 0.5 9.5
create_atoms 2 single 0.5 0.5 10.5
create_atoms 2 single 0.5 0.5 11.5
create_atoms 2 single 0.5 0.5 12.5
create_atoms 2 single 0.5 0.5 13.5
create_atoms 2 single 0.5 0.5 14.5
create_atoms 2 single 0.5 0.5 15.5
create_atoms 2 single 0.5 0.5 16.5
create_atoms 2 single 0.5 0.5 17.5
create_atoms 2 single 0.5 0.5 18.5
create_atoms 2 single 0.5 0.5 19.5
create_atoms 2 single 0.5 0.5 20.5

create_atoms 2 single 139.5 36.5 36.5
create_atoms 2 single 139.5 37.5 37.5
create_atoms 2 single 139.5 38.5 38.5
create_atoms 2 single 139.5 39.5 39.5
create_atoms 2 single 139.5 40.5 40.5
create_atoms 2 single 139.5 41.5 41.5
create_atoms 2 single 139.5 42.5 42.5
create_atoms 2 single 139.5 43.5 43.5
create_atoms 2 single 139.5 44.5 44.5
create_atoms 2 single 139.5 45.5 45.5

and the following is my log.lammps:
units metal
boundary p p p
atom_style atomic
pair_style meam
lattice fcc 3.5945
Lattice spacing in x,y,z = 3.5945 3.5945 3.5945
region box block 0 140 0 100 0 80 units box
create_box 2 box
Created orthogonal box = (0 0 0) to (140 100 80)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 98280 atoms
create_atoms 2 single 0.5 0.5 0.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 1.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 2.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 3.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 4.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 5.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 6.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 7.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 8.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 9.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 10.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 11.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 12.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 13.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 14.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 15.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 16.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 17.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 18.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 19.5
Created 1 atoms
create_atoms 2 single 0.5 0.5 20.5
Created 1 atoms

create_atoms 2 single 139.5 36.5 36.5
Created 0 atoms
create_atoms 2 single 139.5 37.5 37.5
Created 0 atoms
create_atoms 2 single 139.5 38.5 38.5
Created 0 atoms
create_atoms 2 single 139.5 39.5 39.5
Created 0 atoms
create_atoms 2 single 139.5 40.5 40.5
Created 0 atoms
create_atoms 2 single 139.5 41.5 41.5
Created 0 atoms
create_atoms 2 single 139.5 42.5 42.5
Created 0 atoms
create_atoms 2 single 139.5 43.5 43.5
Created 0 atoms
create_atoms 2 single 139.5 44.5 44.5
Created 0 atoms
create_atoms 2 single 139.5 45.5 45.5
Created 0 atoms
create_atoms 2 single 139.5 46.5 46.5
Created 0 atoms
create_atoms 2 single 139.5 47.5 47.5
Created 0 atoms
create_atoms 2 single 139.5 48.5 48.5
Created 0 atoms
create_atoms 2 single 139.5 49.5 49.5
Created 0 atoms

2

It’s a feature of the create_atoms command that it won’t create atoms that lie outside the box boundaries. Sometimes that is annoying, but in this case it is drawing attention to an error in your script. You should have specified the box dimensions in lattice units, not box units.

3

Dear Lammps-users
i am trying to create a system with interstitial atoms that can occupy in
octahedral sites so i used create_atoms single command, but then after
creating the system , some of my create_atoms single were not created and it
said: where do u think i made mistake? thanks

you overlooked the fact, that create_atoms by default uses the "units
lattice" setting.
LAMMPS will not create atoms, when they are outside the box.

axel.