# Relax atoms and box

units			metal
atom_style		atomic
dimension		3
boundary		p p m

read_data 		_DATA_FILE

pair_style		sedrebo 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 1 _OUTPUT_DIR/*.dump id x y z c_crd c_atomic_energy v_atomic_pressure c_atomic_stress[4]

dump			scaled_coords	all custom 20000 _OUTPUT_DIR/*.coorddump id type xs ys zs 

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