Dear Lammps users,
I want to add harmonic bonds in the simulation box, but there is error after bond_coeff ’ Numeric index is out of bonds’. How can I fix it? Does it relate to the parameters? Thank you so much!
Below is my log.lammps
units metal
dimension 3
boundary s s p
atom_style atomic
atom_style bond
lattice diamond 3.57
Lattice spacing in x,y,z = 3.57 3.57 3.57
region whole block 0 5 0 6 0 6
create_box 1 whole
Created orthogonal box = (0 0 0) to (17.85 21.42 21.42)
2 by 4 by 2 MPI processor grid
create_atoms 1 region whole
Created 1578 atoms
mass 1 1.0
pair_style sw
pair_coeff * * Si.sw Si
bond_style harmonic
bond_coeff 2 0.2 0.117
ERROR: Numeric index is out of bounds (…/force.cpp:753)
Thank you so much!
Hao
Dear Lammps users,
I want to add harmonic bonds in the simulation box, but there is error after
bond_coeff ' Numeric index is out of bonds'. How can I fix it? Does it
relate to the parameters? Thank you so much!
you define a bond parameter, but LAMMPS doesn't know that you want to
have bonds.
you have to use a data file or reserve space for bonds and bond types
when you use the create_box command.
please (re-)read the documentation for details.
You need a data file which lists the pairs of atoms
that are bonded in a Bonds section. And that file
will also list the allowed number of bond types at the top.
The default is 0 which is why you are getting the error.
You should also probably not be using harmonic bonds with
a 3-body potential like SW.
Steve