# tensile   test
dimension	3  
boundary   	p  p   p
units		metal  
atom_style  	atomic

read_data CsI3Sn_33750.data

pair_style lj/cut 2.5
pair_coeff 1 1 0.04 4.02 2.57
pair_coeff 2 2 0.33 4.50 1.38
pair_coeff 3 3 0.56 4.39 1.39

compute 	csym all centro/atom fcc
compute	stress all stress/atom NULL
compute 	xx all reduce sum c_stress[1]
compute 	yy all reduce sum c_stress[2]
compute 	zz all reduce sum c_stress[3]
compute 	xy all reduce sum c_stress[4]
compute 	xz all reduce sum c_stress[5]
compute 	yz all reduce sum c_stress[6]


neighbor 	1.0 bin
neigh_modify 	every 1 delay 6 check yes 


thermo 	1000
thermo_style 	custom step temp lx ly lz press pxx pyy pzz temp 

thermo_modify	lost ignore flush yes

fix			10 all box/relax iso 0.0 vmax 0.001
min_style		cg
minimize		1e-15 1e-15 50000 500000
unfix			10
min_style		cg
minimize		1e-15 1e-15 50000 500000

reset_timestep 	0
timestep 	0.001


velocity    	all create 300 97446 mom yes rot yes dist gaussian units box

fix 		1 all nvt temp 300 300 0.1 tchain 5
run 		50000
unfix 		1


fix 		2 all npt temp 300 300 0.1 iso 0.0 0.0 1.0 
run 		50000
unfix 		2
#undump 		2


write_restart	restart.relax

fix 	    4 all npt temp 300 300 1 x 0 0 1 z 0 0 1  drag 1

variable 	srateSI equal 1.0e8
variable 	srate equal "v_srateSI / 1.0e12"
variable 	tmp equal "ly"
variable 	L0 equal ${tmp}


fix         3 all deform 1 y erate ${srate} units box remap x

variable 	strain equal "(ly - v_L0)/v_L0"
variable 	p1 equal "v_strain"
variable 	p2 equal "-pxx/10000"
variable 	p3 equal "-pyy/10000"
variable 	p4 equal "-pzz/10000"


thermo 	1000
thermo_style 	custom step temp lx ly lz press pxx pyy pzz temp c_xx c_yy c_zz c_xy c_xz c_yz

thermo_modify	lost ignore flush yes

dump 		3 all custom 5000 dump.deform id type x y z c_csym c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6]


fix 		5 all print 100 "${p1} ${p2} ${p3} ${p4}" file Results.txt screen no


run 		3000000