Dear lammps developers,
I tried to run this script for the implementation and testing of a hybrid tersoff potential with LJ and Coulomb potential.
# ==============================================================================================================
units metal
dimension 3
boundary p p p
atom_style full
variable frame equal 50
variable output string "Silica_Sim"
variable temperature equal 300.0
variable pressure equal 1.00
pair_style hybrid/overlay lj/cut/coul/cut 6.0 tersoff
bond_style harmonic
angle_style harmonic
read_data data.silica
group Si type 1
group O type 2
group H type 3
pair_coeff * * tersoff SiO.tersoff Si O
pair_coeff 1 3 lj/cut/coul/cut 0.0140 2.160000 6.000 # Si-H
pair_coeff 2 3 lj/cut/coul/cut 0.0043 1.776900 4.000 # O-H
pair_coeff 3 3 lj/cut/coul/cut 0.0020 0.400000 1.200 # H-H
bond_coeff 1 19.3000 1.6300
bond_coeff 2 19.5140 0.9572
angle_coeff 1 2.2000 180.0000
angle_coeff 2 2.2000 109.4712
angle_coeff 3 2.2000 109.4712
# ==============================================================================================================
When I run it in ubuntu 14.04, it produces an error due to incorrect input parameters ( See below ) :
# ==============================================================================================================
units metal
dimension 3
boundary p p p
atom_style full
variable frame equal 50
variable output string "Silica_Sim"
variable temperature equal 300.0
variable pressure equal 1.00
pair_style hybrid/overlay lj/cut/coul/cut 6.0 tersoff
bond_style harmonic
angle_style harmonic
read_data data.silica
orthogonal box = (-29 -29 -58) to (29 29 58)
1 by 1 by 1 MPI processor grid
reading atoms ...
18704 atoms
scanning bonds ...
4 = max bonds/atom
scanning angles ...
6 = max angles/atom
reading bonds ...
22866 bonds
reading angles ...
42940 angles
4 = max # of 1-2 neighbors
6 = max # of 1-3 neighbors
16 = max # of 1-4 neighbors
20 = max # of special neighbors
group Si type 1
5872 atoms in group Si
group O type 2
12288 atoms in group O
group H type 3
544 atoms in group H
pair_coeff * * tersoff SiO.tersoff Si O
ERROR: Incorrect args for pair coefficients (../pair_tersoff.cpp:275)
# ==============================================================================================================
Could someone help me to solve this problem ?
Regards
Angelo