mirror of
https://asciireactor.com/otho/lammps-graphene.git
synced 2024-11-22 17:15:06 +00:00
33 lines
882 B
Plaintext
Executable File
33 lines
882 B
Plaintext
Executable File
# Relax atoms and box
|
|
|
|
units metal
|
|
atom_style atomic
|
|
dimension 3
|
|
boundary p p m
|
|
|
|
read_data _DATA_FILE
|
|
|
|
pair_style sedrebo-S 0.0 0 0
|
|
pair_coeff * * _POTENTIAL_FILE C
|
|
|
|
velocity all create 0. 493838
|
|
|
|
compute bond_length all pair/local dist
|
|
compute crd all coord/atom 2.0
|
|
compute atomic_energy all pe/atom
|
|
compute atomic_stress all stress/atom
|
|
variable atomic_pressure atom (c_atomic_stress[1]+c_atomic_stress[2])/2
|
|
|
|
fix BL_hist all ave/histo 1 1 1 1.2 2.0 50 c_bond_length file _BOND_LENGTH_HISTOGRAM_FILE mode vector
|
|
|
|
timestep 0.0002
|
|
thermo 1
|
|
thermo_style custom step lx ly lz etotal press
|
|
thermo_modify format float %.10f
|
|
|
|
dump RDUMP all custom 20000 _OUTPUT_DIR/*.dump id x y z c_crd c_atomic_energy v_atomic_pressure c_atomic_stress[4]
|
|
|
|
fix box_deform all box/relax x 0.0 y 0.0 couple none vmax 0.1
|
|
|
|
minimize 1.0e-12 1.0e-6 10000 600000
|
|
min_style cg |