variable     Lx equal 130.14
variable     Ly equal 21.69
variable     Lz equal 600

variable     Sz equal 30  # thickness of the substrate

variable     Sgap  equal 20
variable     Sbot  equal ${Sz}-${Sgap}

variable     mCu equal 63.546 # copper molecular mass
variable     mO equal 15.9994 # oxygen molecular mass
variable     mH equal 1.008 # hydrogen molecular mass
variable     mWat equal 2*${mH}+${mO} # argon molecular mass

variable     Az equal 70  # thickness of the liquid argon

variable     Vgap equal ${Lgap}*${Lx}*${Sgap}*4-${Lgap}*${Lgap}*${Sgap}

#variable     Vgap equal ${Lgap}*{Lx}*${Sgap}*4-${Lgap}*${Lgap}*${Sgap}
variable     Vl equal ${Lx}*${Ly}*${Az}+${Vgap} # angstrom^3, initial liquid volume

variable     Avg equal 6.02e23 # Avgodro constant
variable     wdens equal 1000 # kg/m3, water density
variable     nWat equal 8500
variable     Az equal ${nWat}*${mWat}*1.0e27/(${wdens}*${Avg}*${Lx}*${Ly})

variable     Zc equal ${Sz}+1.0
variable     Ztop equal ${Zc}+${Az}

variable     wx1 equal 1.5
variable     wx2 equal ${Lx}-1.5
variable     wy1 equal 1.5
variable     wy2 equal ${Ly}-1.5
# ---------- Initialize Simulation --------------------- 
clear 
units        metal
dimension    3
boundary     p p f
atom_style   full
#atom_modify map array
bond_style   harmonic
angle_style  harmonic

# ---------- Create Atoms --------------------- 
lattice        fcc    3.615
region       box block  0 ${Lx} 0 ${Ly} 0 ${Lz} units box
create_box 	   3 box bond/types 1 angle/types 1  extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2

region       sub block  INF INF INF INF INF ${Sz} units box
create_atoms  1 region sub

molecule       SPCE   molecule.spce
region         wbox   block ${wx1} ${wx2} ${wy1} ${wy2} ${Zc} ${Ztop} units box
lattice        fcc    4.9
create_atoms  0 region wbox mol SPCE 48645

variable      Ztop_add equal ${Ztop}+2
region         wbox_add   block ${wx1} ${wx2} ${wy1} ${wy2} ${Ztop_add} ${Ztop_add} units box
#create_atoms   0 random 220 36465 wbox_add mol SPCE 4577

delete_atoms porosity wbox 0.00771 482793 mol yes

mass         1   ${mCu}
mass         2 15.9994
mass         3 1.008

bond_coeff     1   650.0     1.0 
angle_coeff    1   55.0      109.47

reset_ids

write_data   system.data