# Uniaxial Load Experiment 

read_data 		_INPUT_FILE

units 			metal
atom_style		atomic
dimension		3
boundary 		p	p	p

pair_style 		_PAIR_STYLE_ARGS
pair_coeff 		* * _POTENTIAL_PATH

# System stress value per LAMMPS
compute 		stress all pressure NULL 

# System stress computation per Roma
compute         stress_roma all stress/atom
compute         p_roma all reduce sum c_stress_roma[1] c_stress_roma[2] c_stress_roma[3]
variable        p2_roma equal (c_p_roma[1]+c_p_roma[2]+c_p_roma[3])/(3*vol)

# Stress per atom
compute			press_vol all stress/atom NULL

# System strain from volume (box volume?)
variable 		vol_inst equal vol
variable 		vol_init equal ${vol_inst}
variable 		strain_vol equal "${vol_inst}/${vol_init}-1"

# System strain components -- how to determine length of material rather than length of box
variable 		len_inst_x equal lx
variable 		len_inst_y equal ly
variable 		len_inst_z equal lz
variable 		len_init_x equal ${len_inst_x}
variable 		len_init_y equal ${len_inst_y}
variable 		len_init_z equal ${len_inst_z}

# Strain per atom
# Based on bond lengths?

velocity 		all create 0. 584637

timestep 		0.0002
thermo 			1
thermo_style 	custom step press c_stress c_stress_roma c_strain_vol
# c_epsilon
thermo_modify 	format float %.10f

dump			DUMP all custom 20000 _DUMP_FILE id x y z c_press_vol[1] c_press_vol[2] c_press_vol[3]
dump_modify		DUMP sort id

min_style 		cg
minimize		1.0e-12 1.0e-6 10000 600000



fix 			strain_box all deform 1 x delta -0.1 0.1 remap x