Hello Again,
I am currently trying to calculate pair energies for a group of 13 isolated atoms. I create each individual atoms by giving their coordinates and then compute their pair energies. I am trying to grab the information from just a single atom. I would assume that pe/atom gives a vector or an array, but it seems that it does not. How can I go able just grabbing energy information from a given atom? Do I turn the atom into a variable?
The Code Is:
Initialzation
clear
units metal
dimension 3
boundary f f f
atom_style full
Create Atoms
region space block -1000 1000 -1000 1000 -1000 1000
create_box 1 space
create_atoms 1 single 0 0 0
create_atoms 1 single -0.5 0.86 0
create_atoms 1 single -1.5 0.86 0
create_atoms 1 single -2 0 0
create_atoms 1 single -1.5 -0.86 0
create_atoms 1 single -0.5 -0.86 0
create_atoms 1 single 1 0 0
create_atoms 1 single 0 1.73 0
create_atoms 1 single 0 -1.73 0
create_atoms 1 single 1.5 0.86 0
create_atoms 1 single 1 -1.73 0
create_atoms 1 single 1.5 -0.86 0
create_atoms 1 single 1 1.73 0
mass 1 12
Set Interatomic Potential
pair_style lcbop
pair_coeff * * C.lcbop C
neighbor 0.1 bin
neigh_modify delay 10 check yes
Computations
compute cordnum all coord/atom cutoff 2.0
compute coordnum all reduce ave c_cordnum
compute eperatom all pe/atom pair
compute maxeng all reduce max c_eperatom
compute mineng all reduce min c_eperatom
compute eoneatom all reduce ave 0 0 0
Minimize/Run Sim
reset_timestep 0
thermo 10
thermo_style custom step c_maxeng c_mineng c_coordnum
min_style cg
minimize 1e-25 1e-25 100 1000
Make Variables
variable maxpaireng equal “c_maxeng”
variable minpaireng equal “c_mineng”
variable coordnumber equal “c_coordnum”
#variable engatomone equal “”
Print Variables
print “The Max Bond Energy (eV) = ${maxpaireng};”
print “The Min Bond Energy (eV) = ${minpaireng};”
print “The Average Coordination Number = ${coordnumber};”
#print “The energy for atom 1 (eV) = ${engatomone};”
print " "
print “This Ran!”
Thanks again,
Philip Chrostoski
PhD Candidate
Department of Physics and Astronomy
Center for Nanoscience
University of Missouri - St. Louis