
# ---------- Initialize Simulation --------------------- 
clear 
units metal 
dimension 3 
boundary p p p 
atom_style atomic 
atom_modify map array

variable T equal 300

# ---------- Create Atoms --------------------- 
lattice 	fcc 4.065
region	box block 0 1 0 1 0 1 units lattice
create_box	1 box

lattice	fcc 4.065 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1  
create_atoms 1 box
replicate 12 12 12

mass		1 26.98

# ---------- Define Interatomic Potential --------------------- 
pair_style eam/alloy 
pair_coeff * * Al99.eam.alloy Al
neighbor 2.0 bin 
neigh_modify delay 10 check yes 
 
# ---------- Define Settings --------------------- 
compute eng all pe/atom 
compute eatoms all reduce sum c_eng 

# ---------- Run Equilibration --------------------- 
thermo 10
thermo_style custom step temp press vol lx ly lz pe ke etotal

variable        double_temp equal ${T}*2
velocity all create ${double_temp} 28459 rot yes dist gaussian mom yes

### NVT
fix 1 all nvt temp $T $T 1.0


reset_timestep 0 
timestep 5e-3
run 5000

# ---------- Run Sampling --------------------- 

thermo 1000
thermo_style custom step temp press vol pe ke etotal

reset_timestep 0 
dump myDump all custom 5 dumpT${T}.NVT.atom.velocity.gz id type xs ys zs vx vy vz
run 100000




