#LAMMPS input

units           metal
dimension       3
boundary        p p p
atom_style      atomic
newton          on

neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes

read_data  wall1.data
read_data  sol.data     add append
read_data  wall2.data   add append
read_data  liq.data     add append

mass   1 28.0855

pair_style   sw
pair_coeff * * si.sw Si  

#initialize regions
region  wallbottom        block   INF INF  INF  INF   0             9.4062483     side in    units box   
region  bottom            block   INF INF  INF  INF   9.4062483     103.4687313   side in    units box      
region  walltop           block   INF INF  INF  INF   103.4687313   112.8749796   side in    units box  
region  top               block   INF INF  INF  INF   112.8749796   206.9374626   side in    units box    

#groups
group  liq   region top
group  sol   region bottom
group  wall1 region wallbottom
group  wall2 region walltop

#compute and conversions
compute   x all property/atom x
compute   k all ke/atom
variable  kb equal 8.617339e-5
variable  temp atom c_k/(1.5*v_kb)


#outputs 
dump         id all custom 1000 MERGE_2pt.d id x y z c_k v_temp vz
log          MERGE_2pt.log
thermo_style custom step temp press ke pe density enthalpy lx ly lz
thermo       1000

#outputs 
fix    zwall1  wall1 wall/region  wallbottom harmonic 1.0 1.0 2.35
fix    zwall2  wall2 wall/region  walltop    harmonic 1.0 1.0 2.35
fix    1  all  nvt temp 1685 1685 1
run    200000
unfix  1

write_data MERGE_2pt.data