forked from lijiext/lammps
23 lines
398 B
Plaintext
23 lines
398 B
Plaintext
# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
|
|
|
|
units real
|
|
atom_style charge
|
|
|
|
read_data data.reax
|
|
|
|
replicate 7 8 10
|
|
|
|
velocity all create 300.0 9999
|
|
|
|
pair_style reax/c NULL
|
|
pair_coeff * * ffield.reax C H O N
|
|
|
|
timestep 0.1
|
|
fix 1 all nve
|
|
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
|
|
|
thermo 10
|
|
thermo_style custom step temp ke pe pxx pyy pzz etotal
|
|
|
|
run 100
|