forked from lijiext/lammps
38 lines
680 B
Plaintext
38 lines
680 B
Plaintext
# Point dipoles in a 2d box
|
|
|
|
units lj
|
|
atom_style hybrid sphere dipole
|
|
dimension 2
|
|
|
|
lattice sq2 0.7
|
|
region box block 0 10 0 10 -0.5 0.5
|
|
create_box 1 box
|
|
create_atoms 1 box
|
|
|
|
# need both mass settings due to hybrid atom style
|
|
|
|
mass 1 1.0
|
|
set group all mass 1.0
|
|
set group all dipole/random 98934 0.75
|
|
|
|
velocity all create 0.0 87287 mom no
|
|
|
|
pair_style dipole/cut 2.5
|
|
pair_coeff * * 1.0 1.0
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 0
|
|
|
|
fix 1 all nve/sphere update dipole
|
|
fix 2 all enforce2d
|
|
|
|
timestep 0.005
|
|
|
|
compute erot all erotate/sphere
|
|
thermo_style custom step temp epair c_erot etotal press
|
|
thermo 500
|
|
|
|
dump 1 all custom 200 dump.dipole id type x y z mux muy muz
|
|
|
|
run 10000
|