read_restart	restart_40ps/40ps.restart	

neighbor 	2.0 bin
neigh_modify 	every 1 delay 10 check yes

pair_style	eam/alloy
pair_coeff	* * NiCo2013.eam.alloy Ni Co

timestep 	0.001


variable	loadint equal 500
variable	loadint2 equal 500
variable	relaxint equal 500
variable	relaxint2 equal 500
variable	load equal 1000
variable 	relax equal 10000
variable	sstep equal step
variable	aatoms equal atoms
variable	ttemp equal temp
variable	ppe equal pe
variable	kke equal ke
variable	eetotal equal etotal
variable	llx equal lx
variable	lly equal ly
variable	llz equal lz
variable	ppyy equal pyy
variable	ppzz equal pzz
variable	ppxy equal pxy
variable	ppress equal press
variable 	time loop 100 
variable	llx equal lx
variable	lx0 equal ${llx}
variable	pressx equal "-pxx/10000"
variable 	initpress equal 1000
variable	aveengstrain equal "(f_avelength-v_lx0)/v_lx0"
variable	aveengstrain2 equal "(f_avelength2-v_lx0)/v_lx0"
variable	vavex equal f_avex
variable	vavex2 equal f_avex2
variable	loadtime equal v_tottime-v_load
variable	relaxtime equal v_tottime-v_relax

# Computes to include
compute		p_e all pe/atom #PE/atom
compute		k_e all ke/atom #KE/atom
compute		totstr all stress/atom NULL #stress/atom
compute		stress all stress/atom NULL
compute		cnaatom all cna/atom 3.0 #CNA
compute 	voro all voronoi/atom #Voronoi Volume

#shell ./process_first.sh

label		loop

print		"Loop iteration ${time}"

reset_timestep	0

variable	start equal "-1*(v_time-1)*v_initpress"
variable	stop equal "-1*v_time*v_initpress"
variable	tottime equal (v_time-1)*v_load+(v_time-1)*v_relax+step

fix		avelength all ave/time 2 250 ${loadint2} v_llx
fix		avex all ave/time 2 250 ${loadint2} v_pressx
fix 		1 all npt temp 1 1 0.1 x ${start} ${stop} 1 y 0.0 0.0 1 z 0.0 0.0 1 

thermo          ${loadint2}
thermo_style    custom step v_tottime atoms temp pe ke etotal lx ly lz pxx pyy pzz pxy press v_aveengstrain v_pressx f_avex
thermo_modify   lost warn norm no flush yes

fix		2 all print ${loadint2} "${tottime} ${sstep} ${llx} ${lly} ${llz} ${aveengstrain} ${pressx} ${vavex}" append 40ps.dat screen no title "blah" 

run		${load}

unfix 1
unfix 2
unfix avex
unfix avelength

reset_timestep	0

variable	tottime equal (v_time)*v_load+(v_time-1)*v_relax+step

fix		avelength2 all ave/time 2 250 ${relaxint2} v_llx
fix		avex2 all ave/time 2 250 ${relaxint2} v_pressx
fix 		1 all npt temp 1 1 0.1 x ${stop} ${stop} 1 y 0.0 0.0 1 z 0.0 0.0 1 

thermo          ${relaxint2}
thermo_style    custom step v_tottime atoms temp pe ke etotal lx ly lz pxx pyy pzz pxy press v_aveengstrain2 v_pressx f_avex2
thermo_modify   lost warn norm no flush yes

dump            deform_tot all custom 11000 dump_40pstensile/${tottime}.lammps type id xs ys zs c_cnaatom c_p_e c_k_e c_totstr[1][1] c_totstr[1][2] c_totstr[1][3] c_totstr[2][2] c_totstr[2][3] c_totstr[3][3] c_voro[1]
dump_modify deform_tot element Ni Co

fix		2 all print ${relaxint2} "${tottime} ${sstep} ${llx} ${lly} ${llz} ${aveengstrain2} ${pressx} ${vavex2}" append 40ps.dat screen no title "blah" 

run		${relax}

unfix 1
unfix 2
unfix avelength2
unfix avex2

undump deform_tot

write_restart 	restart_40ps/40ps_tensile.{tottime}.restart

if 		"${time} > 99" then "jump 40ps_tensile.in break"
next 		time
jump		40ps_tensile.in loop
label		break

print		"ALL DONE"