### DEFINE SIMULATION BOX GEOMETRY ###
variable d equal 0.8
boundary s s s
lattice sc ${d}
region space block 0 15 0 15 0 31
region box block 0 15 0 15 0 15
region box2 block 0 15 0 15 16 31
create_box 2 space
create_atoms 1 region box
lattice sc 0.4
create_atoms 2 region box2
group 1 type 1
group 2 type 2

### DEFINE PHYSICAL PROPERTIES OF ATOMS ###
mass 1 1.0
mass 2 1.0
pair_style lj/cut/opt 3.0
pair_coeff * * 1.0 1.0
neighbor 2.0 bin

### SPECIFY THE REQUIRED THERMODYNAMIC STATE ###
variable T1 equal 0.5
variable T2 equal 1.5
variable p equal 2.75
variable timestep equal 0.0025

### ASSIGN ATOMIC VELOCITIES ###
velocity all create ${T1} 12345 dist gaussian rot yes mom yes

### SPECIFY ENSEMBLE ###
timestep ${timestep}
variable tdamp equal ${timestep}*100
fix nvt all nvt temp ${T1} ${T1} ${tdamp}

### THERMODYNAMIC OUTPUT CONTROL ###

### RECORD TRAJECTORY ###
dump traj all custom 1000 output-1 id x y z mass type

### SPECIFY TIMESTEP ###

### RUN SIMULATION TO MELT CRYSTAL ###
thermo_modify lost warn
run 10000
reset_timestep 0

### SWITCH OFF THERMOSTAT ###
unfix nvt
fix nve all nve

reset_timestep 0

### MEASURE SYSTEM STATE ###
compute 1 all temp/region box
compute 2 all temp/region box2
thermo_style custom c_1 c_2 temp
thermo_modify lost warn
thermo 10
run 100000