|
# REBO polyethelene benchmark
|
|
|
|
units metal
|
|
atom_style atomic
|
|
|
|
read_data data.airebo
|
|
|
|
replicate 17 16 2
|
|
|
|
neighbor 0.5 bin
|
|
neigh_modify delay 5 every 1
|
|
|
|
pair_style rebo
|
|
pair_coeff * * CH.rebo C H
|
|
|
|
velocity all create 300.0 761341
|
|
|
|
fix 1 all nve
|
|
timestep 0.0005
|
|
|
|
thermo 10
|
|
run 100
|