log                                             log-npt.log

#-----------------------------------------------Some settings-----------------------------------------------------------------------
dimension                                       3
boundary                                        p p f

units                                           metal
atom_style                                      atomic


variable                                        a equal 4.06		# lattice size
variable					nx equal 3		# system duplicate in x & y direction
variable					nz equal 5		# system duplicate in x direction
variable					c_fe equal 0.008		# concentration of iron
variable					step_eq equal 4000	

lattice                                         fcc ${a} 
region 						r1 block 0 ${nx} 0 ${nx} -${nz} 0 #units box
region 						r2 block 0 ${nx} 0 ${nx} -6 1 # make box larget to prevent atoms on wall face
create_box					5 r2

create_atoms                                    1 region r1

variable					zI equal zlo
variable					zH equal zhi
variable					Lz equal lz
#-----------------------------------------------potential ----------------------------------------------------------------------

pair_style                     			meam/c
pair_coeff                                      * * library.meam Al Cu Fe Mg Si Al-Cu-Fe-Mg-Si.meam Al Cu Fe Mg Si


neighbor                                        0.3 bin
neigh_modify                                    delay 1

#---------------------------------------------- Initialize ----------------------------------------------------------------------
velocity                                        all create 300 4928459 dist gaussian
run 0

variable					step equal 30000
variable 					v_lo equal ${Lz}*0.5/(${step}*0.002)
variable 					v_hi equal -${Lz}*0.5/(${step}*0.002)
variable					linear_lo equal vdisplace(${zI},${v_lo})
variable					linear_hi equal vdisplace(${zH},${v_hi})
#---------------------------------------------- Simulation ------------------------------------------------------------------

fix						f3 all npt temp 300 300 0.1 x 0 0 1.0 y 0 0 1 drag 1.0

fix						wallhi all wall/lj126 zlo v_linear_lo 4.0 4.0 2.5
fix						walllo all wall/lj126 zhi v_linear_hi 4.0 4.0 2.5
#----------------------------------------------  output ----------------------------------------------------------------------

dump 						d1 all atom 1000 compression_step.lammpstrj
dump_modify d1  image yes


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


run 						${step}
undump						d1
unfix						f3
unfix						walllo
unfix						wallhi