Hi there,
I am currently trying to create a simple simulation where I’m adding carbon dimers in the presence of hydrogen and a copper substrate surface. I initially create the copper surface by calling carbon atoms type 1. In my molecule file for the carbon dimer, I call carbon atom type 1. In the create atoms command for creating the carbon dimer I give it type 1, such that its carbon atoms should have type 2 according to the create_atoms command in the LAMMPS manual. Then, I try to create hydrogen atoms and call them type 3. However, for some reason I am unable to do that. It is telling me that I’m giving an invalid atom type. Part of the script I wrote is below:
units metal
atom_style full
dimension 3
boundary p p p
lattice fcc 3.6149 orient x 0 -1 1 orient y 1 -1 -1 orient z 2 1 1
region box block 0 10 0 10 0 16
create_box 2 box bond/types 1 extra/bond/per/atom 4 extra/angle/per/atom 4 #Creating the box with 2 atom-types (Notice the ID is 2)
region in block 0 10 0 10 0 9.33 side in
create_atoms 1 region in
molecule dimer Cdimer.mol
mass 1 63.54 #Define mass of Cu atom
lattice diamond 3.567 # Lattice constant of C
region out block 0 10 0 10 0 10 side out
create_atoms 1 random 1 1 out mol dimer 1
mass 2 12.01 #Define mass of C atom
region outer block 0 10 0 10 0 11.65 side in
create_atoms 3 random 12 1 outer
mass 3 1.01
Thanks, and any help is greatly appreciated.
As a Note, I’m currently using lammps-16Feb16.