###A-indentation

units 		metal
atom_style 	 atomic
boundary 		p m p
neighbor	0.3 bin
neigh_modify	delay 5

variable		a0      equal  3.6327
lattice 		fcc     ${a0} 

region 		box     block -20 20 -20 20 -20 20 units lattice
create_box 	4       box
region work_new block -20 20 -18.44 0 -20 20 
region work_thermo  block -20 20 -19.27 -18.44 -20 20
region work_boundary block -20 20 -20 -19.27 -20 20
region work union 3 work_new work_thermo work_boundary
region work_mobile union 2 work_new work_thermo
create_atoms   1      region  work

group w_new region work_new
group w_thermo region work_thermo
group w_boundary region work_boundary
group w_mobile region work_mobile

#indenter
lattice diamond 3.5658
region         indenter   sphere 0 2.1035 0 1.965   units lattice      ###rad =2nm
create_atoms 2 region indenter 

group indenter region indenter

mass		1 63.215
mass	    2 63.215
mass		3 63.215
mass		4 12.011

set group w_new type 1
set group w_thermo type 2 
set group w_boundary type 3
set group indenter type 4 

pair_style hybrid tersoff eam morse 2.5658
pair_coeff * * tersoff SiC.tersoff NULL NULL NULL  C  
pair_coeff 1*3 4 morse 0.1063 1.8071 2.3386           # pair_coeff 1 2 D alfa ro 
pair_coeff 1*3 1*3 eam Cu_u3.eam   

# initial velocities and thermostat layer
compute	  	new w_mobile temp
velocity	w_mobile create 300 482748 temp new
fix		1 all nve
fix		2 w_boundary setforce 0.0 0.0 0.0
fix		3 indenter   setforce 0.0 0.0 0.0
fix		4 all temp/rescale 10 300 300 0.01 1.0    ##10= perform rescaling after this many timesteps

timestep 0.001

fix_modify	4 temp new

thermo		1000
thermo_modify	temp new
dump 1 all custom 2000 alleq1.*.dump id type x y z vx vy vz fx fy fz

run		200000

timestep 0.001              ##10 fs

#########################
###################### loading Phase
unfix 4 
fix 4 w_thermo temp/rescale 10 300.0 300.0 0.5 1.0    ## thermostat layer
 #label       loop
#variable    a loop 5  

variable l_rate equal -0.5              			 # loading rate
variable ul_rate equal 0.1             			 # unloading rate

velocity     indenter   set	  0.0   ${l_rate} 0.0 sum no units box

variable fx equal fcm(indenter,x)
variable fy equal fcm(indenter,y)
variable fz equal fcm(indenter,z)

fix_modify	4 temp new
thermo		100 
thermo_modify	temp new
thermo_style custom step elapsed elaplong temp pe ke etotal press time v_fx v_fy v_fz  

dump 2 all custom 100 all_load1.*.dump id type x y z vx vy vz fx fy fz
run 15000     ###      it will indent 15000*0.001*0.5= 7.5 Armstrong fro yvalue

#########################
###################### Constant Phase
timestep 0.0005
thermo		100 
thermo_style custom step elapsed elaplong temp pe ke etotal press time v_fx v_fy v_fz  
dump 3 all custom 100 all_const1.*.dump id type x y z vx vy vz fx fy fz
run 10000     ###      constant phase for 5ps

#########################
###################### unloading Phase

velocity     indenter   set	  0.0   ${ul_rate} 0.0 sum no units box
thermo		100 
thermo_modify	temp new
thermo_style custom step elapsed elaplong temp pe ke etotal press time v_fx v_fy v_fz
dump 4 all custom 100 all_unload1.*.dump id type x y z vx vy vz fx fy fz
run 250000     ###      unloading phase for 5ps