Dear All,
I ran the following code with 3 atom types defined in my data file and defining two types of interaction between 3 type by pair_style hybrid but I faced " All pair coeffs are not set" Error that I couldn’t fix. The coeff. between 1-1, 2-2, 3-3 are defined as airebo and 1-2, 1-3, 2-3 are defined as LJ.
Please find the code following:
echo both
units metal
atom_style atomic
boundary p p p
read_data Atom_positions.txt group cone
----------------------- ATOM DEFINITION ----------------------------
lattice hcp 2.46
region box1 block -12 12 -12 12 2.1694 7 units box
region box2 block -12 12 -12 12 -27 -23.205 units box
region wall1 block -12 12 -12 12 7 13 units box
region wall2 block -12 12 -12 12 -33 -27 units box
create_atoms 2 region box1
create_atoms 3 region box2
create_atoms 2 region wall1
create_atoms 3 region wall2
group box1 region box1
group box2 region box2
group testpiece union box1 box2 cone
-------------------- INTERATOMIC POTENTIAL ------------------------------
pair_style hybrid airebo 1.46 lj/cut 6.0
pair_coeff * * airebo CH.airebo C NULL NULL
pair_coeff * * airebo CH.airebo NULL C NULL
pair_coeff * * airebo CH.airebo NULL NULL C
#pair_coeff 2 2 lj/cut 0.008 3.83
#pair_coeff 3 3 lj/cut 0.008 3.83
pair_coeff 1 2 lj/cut .00239 3.83
pair_coeff 1 3 lj/cut .00239 3.83
pair_coeff 2 3 lj/cut .00239 3.83