units			metal
boundary        p p p
atom_style      atomic

read_data  		mixed_Cu64Zzr36_T300_432000atoms_AfToCenter.data

mass           1   63.54600000             # Cu
mass           2   91.22400000             # Zr
# mass		   3   58.69340000	     	   # Ni

pair_style eam/fs 
pair_coeff * * Cu-Zr.eam.fs Cu Zr

min_style 	cg
minimize   1.0e-8 1.0e-10  10000 100000


reset_timestep 0
timestep 0.001


velocity        all create 600.0 51742 mom yes rot yes dist gaussian units box

thermo		100
thermo_style custom step time atoms temp press pe etotal lx ly lz vol


print " "
print "################## 1 st NVT starts ######################"
print " "



compute ep  all pe/atom
compute ek  all ke/atom


dump 1 all custom 1000 dump.relax id type x y z c_ep c_ek


fix 1 all nvt temp 300.0 300.0 0.1 tchain 5

run 50000

unfix 1


print " "
print "################## 1st NPT starts ######################"
print " "


fix 2 all npt temp 300.0 300.0 0.1 iso 0.0 0.0 1.0 tchain 5 pchain 5 drag 1.0  

#dump 1 all custom 100 dump.relax.sput.npt.1 id type x y z c_ep c_ek

run 50000

unfix 2
#undump 1


print " "
print "################## 2nd NPT starts ######################"
print " "



fix 3 all npt temp 300.0 300.0 0.2 iso 0.0 0.0 2.0 tchain 5 pchain 5  #x 0.0 0.0 1.0 y 0.0 0.0 1.0

#dump 2  all custom 100 dump.relax.sput.npt.2 id type x y z

run 50000

unfix 3
#undump 2


write_restart Cu64Zr36_432000atoms.restart