Hi,
I am working on pyrope (Mg3AI2Si3012) currently… i have tried to simulate pyrope by lammps. while simulating pyrope i am taking this warning (and error).
ERROR: Illegal pair_style command (…/pair_nb3b_harmonic.cpp:2)
clear
echo both
units real
dimension 3
boundary p p p
atom_style atomic
#atom_modify map array
neighbor 0.1 bin
neigh_modify delay 5 every 1
read_data pyrope.data
pair_style nb3b/harmonic buck/coul/long
pair_coeff * * nb3b/harmonic AlOO.nb3b.harmonic Al O O
pair_modify mix arithmetic
pair_coeff 1 4 32941.70 0.2945 0 9.0
pair_coeff 2 4 33675.029 0.29912 0 9.0
pair_coeff 3 4 29607.351 0.3205 245.86 9.0
pair_coeff 4 4 524945.8074 0.1490 642.92 9.0
pair_style harmonic
pair_coeff 4 691.8105 0.7
group Mg type 1
group Al type 2
group Si type 3
group O type 4
mass 1 24.31
mass 2 26.98
mass 3 28.09
mass 4 16.00
compute eng all pe/atom
compute eatoms all reduce sum c_eng
reset_timestep 0
fix 1 all box/relax iso 0.0 vmax 0.001
thermo 10
thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms
min_style cg
minimize 1e-25 1e-25 5000 10000
variable natoms equal “count(all)”
variable teng equal “c_eatoms”
variable length equal “lx”
print “Total energy (eV) = {teng};"
print "Number of atoms = {natoms};”
print “Lattice constant (Angstoms) = ${length};”
print “All done!”
AlOO.nb3b.harmonic (635 Bytes)
pyrope.data (6.64 KB)