Dear All
Good day.
i am very new at LAMMPS. I want to simulate 2D mono layer hexagonal lattice materials with consist of elements type Carbon and Nitrogen. I want to use reactive force field (ReaxFF) for the simulation. for the system requirement I need to use pre installation reax/c Package.
In my input file I define the force field like below.
------------------------ INITIALIZATION ----------------------------
units real
dimension 3
atom_style atomic
boundary p p p
-------------------- ATOM DEFINITION 10/17/13----------------------------
read_data coord.data
mass 1 12.0107
mass 2 14.0067
---------------------- FORCE FIELDS 9/23/13------------------------------
pair_style reax/c NULL
pair_coeff * * ffield.reax C N NULL NULL
Dear All
Good day.
i am very new at LAMMPS. I want to simulate 2D mono layer hexagonal
lattice materials with consist of elements type Carbon and Nitrogen. I want
to use reactive force field (ReaxFF) for the simulation. for the system
requirement I need to use pre installation reax/c Package.
*In my input file I define the force field like below.*
# ------------------------ INITIALIZATION ----------------------------
units real
dimension 3
atom_style atomic
boundary p p p
# -------------------- ATOM DEFINITION 10/17/13----------------------
------
read_data coord.data
mass 1 12.0107
mass 2 14.0067
# ---------------------- FORCE FIELDS 9/23/13-----------------------
-------
pair_style reax/c NULL
pair_coeff * * ffield.reax C N NULL NULL
------------------------------------------------------------------
*But I get error massage like below. *
---------
ERROR: Incorrect args for pair coefficients (../pair_reax_c.cpp:273)
yes, and deservedly so. you have a system of 2 atom types, but your
pair_coeff command is formulated as if you have 4 atom types. hence the
error. please re-read the documentation for pair style reax/c more
carefully with this information in mind.
axel.