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baigang3500

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units real
boundary p p p
atom_style atomic
neighbor 0.3 bin
neigh_modify  delay 2

#create geometry

lattice    fcc 5.405
region 1 block 0 15 0 15 -5 10
create_box  2 1
region 2 block 0 15 0 15 -5 0
create_atoms 1 region 2
region 3 block 0 15 0 15 0 10
create_atoms 2 region 3
create_atoms    2 random 20000 123 3
region          4 cone z 72.9 32.4 0 8.034 3 33 units box
delete_atoms   region 4
mass            1 39.948
mass             2 195.08



# potentials

pair_style lj/cut 11.9175
pair_modify   shift yes
pair_coeff       2 2 0.24036 3.405
pair_coeff        1 1  2.4036 3.405
pair_coeff         1 2 0.24036 3.405

#define groups

group solid region 1
group liquid region 2

# initialvelocities

velocity all create 96 2323 dist gaussian

fix 1 all npt temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0
compute       liq_temp liquid temp
compute      liq_iso all pressure liq_temp


thermo_style         custom step c_liq_temp c_liq_iso
dump 1 all atom 1000 dump.all
minimize 1.0e-6 1.0e-6 1000 1000
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timestep 0.0005
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wang06x

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