dimension      3
units          metal
boundary       p p p
atom_style     atomic

# ------------------------------ Box
lattice        fcc ${aa}
region         box block -4 4 -40 40 -4 4
create_box     1 box
create_atoms   1 box

region         reg1  block -4 4  -40  -36  -4 4
region         reg2  block -4 4  -36  -32  -4 4
region         reg3  block -4 4  -32  -28  -4 4
region         reg4  block -4 4  -28  -24  -4 4
region         reg5  block -4 4  -24  -20  -4 4
region         reg6  block -4 4  -20  -16  -4 4
region         reg7  block -4 4  -16  -12  -4 4
region         reg8  block -4 4  -12  -8  -4 4
region         reg9  block -4 4  -8   -4  -4 4
region         reg10 block -4 4  -4   0  -4 4
region         reg11  block -4 4  0    4  -4 4
region         reg12  block -4 4  4    8  -4 4
region         reg13  block -4 4  8    12  -4 4
region         reg14  block -4 4  12   16  -4 4
region         reg15  block -4 4  16   20  -4 4
region         reg16  block -4 4  20   24  -4 4
region         reg17  block -4 4  24   28  -4 4
region         reg18  block -4 4  28   32  -4 4
region         reg19  block -4 4  32   36  -4 4
region         reg20 block  -4 4  36   40  -4 4
region         reglo block  -4 4 -40 -38 -4 4
region         regmid block -4 4 -38  38 -4 4
region         reghi block  -4 4  38  40 -4 4

# ----------------------------- Reads tom input file and potential
pair_style eam/fs 
pair_coeff * * /lammps/potentials/mendelev_Al1.eam.fs Al

# ----------------------------- Settings
group           1 region box
group          grp1 region reg1
group          grp2 region reg2
group          grp3 region reg3
group          grp4 region reg4
group          grp5 region reg5
group          grp6 region reg6
group          grp7 region reg7
group          grp8 region reg8
group          grp9 region reg9
group          grp10 region reg10
group          grp11 region reg11
group          grp12 region reg12
group          grp13 region reg13
group          grp14 region reg14
group          grp15 region reg15
group          grp16 region reg16
group          grp17 region reg17
group          grp18 region reg18
group          grp19 region reg19
group          grp20 region reg20
group           grplo region reglo
group           grpmid region regmid
group           grphi region reghi
group           Al type 1
variable        conc equal count(Al)/count(all)
mass            1 26.9815384
neighbor        2 bin
neigh_modify    check yes

timer           off

thermo_style    custom step enthalpy lx ly temp
thermo_modify   norm yes
thermo          ${dstep}

if "${rand}==1" then &
    "dump     dump1 all custom 20000 step.*.cfg type x y z"

variable    total_step equal ${Nstep}+20000
restart     ${total_step} restart.*
# variable    887.0 equal 887.0

############################################
# Initial Equilibration at 1500 K in grpmid
velocity        grpmid create 1500.0 1
fix             1 grpmid npt temp 1500.0 1500.0 0.1 y 0 0 1.0
run             20000
unfix           1

variable output_step equal (${Nstep}+20000)/10.0
if "${rand}==1" then &
    "undump   dump1" &
    "dump     dump2 all custom ${output_step} step.*.cfg type x y z"

# ############################################
# # Velocity initialization
velocity        all create ${temp} ${rand}

# # --- Define and apply Langevin thermostats to 40 slabs
# variable        dy equal 80.0/20.0  # width of each slab (from y = -38 to +38)
# variable        y0 equal -40.0

# label           loop
# variable        i loop 20

# # Define slab region and group
# variable        y1 equal ${y0}+(${i}-1)*${dy}
# variable        y2 equal ${y0}+(${i})*${dy}
# variable        ss equal 1000+${i}
# region          slab${i} block -4 4 ${y1} ${y2} -4 4 units box
# group           slab${i} region slab${i}

# # Langevin thermostat for slab
# fix             t${i} all langevin ${temp} ${temp} 100.0 ${ss}

# next            i
# jump            SELF loop

# # --- Pressure control only in y-direction
# fix             press all npt temp NULL NULL NULL y 0.0 0.0 1.0

# run             ${Nstep}








fix thermo1 grp1  langevin 887.0 887.0 1.0 101
fix thermo2 grp2  langevin 887.0 887.0 1.0 102
fix thermo3 grp3  langevin 887.0 887.0 1.0 103
fix thermo4 grp4  langevin 887.0 887.0 1.0 104
fix thermo5 grp5  langevin 887.0 887.0 1.0 105
fix thermo6 grp6  langevin 887.0 887.0 1.0 106
fix thermo7 grp7  langevin 887.0 887.0 1.0 107
fix thermo8 grp8  langevin 887.0 887.0 1.0 108
fix thermo9 grp9  langevin 887.0 887.0 1.0 109
fix thermo10 grp10 langevin 887.0 887.0 1.0 110
fix thermo11 grp11  langevin 887.0 887.0 1.0 111
fix thermo12 grp12  langevin 887.0 887.0 1.0 112
fix thermo13 grp13  langevin 887.0 887.0 1.0 113
fix thermo14 grp14  langevin 887.0 887.0 1.0 114
fix thermo15 grp15  langevin 887.0 887.0 1.0 115
fix thermo16 grp16  langevin 887.0 887.0 1.0 116
fix thermo17 grp17  langevin 887.0 887.0 1.0 117
fix thermo18 grp18  langevin 887.0 887.0 1.0 118
fix thermo19 grp19  langevin 887.0 887.0 1.0 119
fix thermo20 grp20  langevin 887.0 887.0 1.0 120

# # --- Pressure control only in y-direction
fix             press all npt temp 887.0 887.0 100.0 y 0.0 0.0 1.0

run             ${Nstep}