31 lines
769 B
Plaintext
31 lines
769 B
Plaintext
# Define unit set and class of atomic model
|
|
units metal
|
|
atom_style molecular
|
|
|
|
# BC
|
|
boundary p p s
|
|
|
|
# read config
|
|
read_data data.CH
|
|
|
|
|
|
# potential
|
|
pair_style hybrid/overlay drip rebo
|
|
pair_coeff * * drip C.drip C NULL # only applies to species 1, i.e. C
|
|
pair_coeff * * rebo CH.rebo C H # species 1 is C and species 2 is H
|
|
|
|
|
|
compute peratom all pe/atom
|
|
|
|
# set what thermodynamic information to print to log
|
|
thermo 10 # print every 1 timestep
|
|
|
|
# set what information to write to dump file
|
|
dump id all custom 1 lammps.dump id type x y z fx fy fz c_peratom
|
|
dump_modify id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e"
|
|
dump_modify id sort id
|
|
|
|
# minimize energy
|
|
minimize 1.0e-15 1.0e-15 100 100
|
|
|