### DEFINE SIMULATION BOX GEOMETRY ###
variable D equal 0.8
lattice sc ${D}
region box block 0 15 0 15 0 15
create_box 1 box
create_atoms 1 box

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

### SPECIFY THE REQUIRED THERMODYNAMIC STATE ###
variable T equal 2.0
variable timestep equal 0.001

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

### SPECIFY ENSEMBLE ###
timestep ${timestep}
fix nve all nve

### THERMODYNAMIC OUTPUT CONTROL ###
thermo_style custom time etotal temp press
thermo 10

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

### SPECIFY TIMESTEP ###

### RUN SIMULATION TO MELT CRYSTAL ###
run 10000
unfix nve
reset_timestep 0

### BRING SYSTEM TO REQUIRED STATE ###
variable tdamp equal ${timestep}*100
variable pdamp equal ${timestep}*1000
fix nvt all nvt temp ${T} ${T} ${tdamp} 
run 10000
reset_timestep 0

### MEASURE SYSTEM STATE ###
thermo_style custom step etotal temp atoms
variable temp equal temp
variable atoms equal atoms
variable etotal equal etotal
variable etotal2 equal etotal*etotal
fix aves all ave/time 100 1000 100000 v_temp v_etotal v_etotal2
unfix nvt
fix nve all nve
run 100000

variable temp equal f_aves[1]
variable temp2 equal temp*temp
variable etotal equal f_aves[2]*f_aves[2]
variable etotalsq equal f_aves[3]
variable heatcap equal ${atoms}*${atoms}*(${etotalsq}-${etotal})/${temp2}
variable volume equal vol
variable hcov equal ${heatcap}/${volume}


print "Averages"
print "--------"
print "Density: ${D}"
print "AvTemperature: ${temp}"
print "HeatCap: ${heatcap}"
print "Volume: ${volume}"
print "HeatCapOverV: ${hcov}"