Hello,
I am still trying to get LAMMPS to run a basic calculation of the bond energy and distance for carbon using the tersoff potential. I tried using pair/local, but it states that the tersoff potential can’t do pair/local. I am doing this to help myself learn how to use LAMMPS, but I am in need of some help.
The code is:
Initialize simulation
units metal
dimension 3
boundary p p p
atom_style full
Create the atoms
lattice diamond 3.567 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region box block 0 1 0 1 0 1 units lattice
create_box 1 box
create_atoms 1 box
mass 1 12.0107
bond_style morse
Define the potential
pair_style tersoff
pair_coeff * * SiC.tersoff C
neighbor 0.1 bin
neigh_modify delay 10 check yes
Define Computations
compute bonleng all pair/local dist
compute bleng all reduce ave c_bonleng
compute boneng all pair/local engpot
compute beng all reduce ave c_boneng
compute raddist all rdf 3
compute cordnum all coord/atom cutoff 2.1
compute coord all reduce ave c_cordnum
Minimize energy
reset_timestep 0
thermo 10
thermo_style custom step c_bleng c_beng c_coord
min_style cg
minimize 1e-25 1e-25 1 1
Define Variables
variable bondeng equal “c_beng”
variable bondleng equal “c_bleng”
variable radialdist equal “c_rdist”
variable coordNum equal “c_coord”
Print values
print “Pairwise Distance (Angstroms) = ${bondleng};”
print “Pair Energy (eV) = ${bondeng};”
print “Radial Distribution = ${radialdist};”
print “Coordination Number = ${coordNum};”
print “This ran!”
Thank you!
Philip Chrostoski
PhD Candidate
Department of Physics and Astronomy
Center for Nanoscience
University of Missouri - St. Louis