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# ---------- Initialize Simulation ---------------------
clear
units metal
dimension 3
boundary p p p
atom_style atomic
atom_modify map array
variable T equal 1400
# ---------- Create Structure ---------------------
lattice fcc 4.254
region box block 0 1 0 1 0 1 units lattice
create_box 1 box
lattice fcc 4.254 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms 1 box
replicate 8 8 8
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 500
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 $T 1.0
reset_timestep 0
timestep 5e-3
run 20000
# ---------- Run Sampling ---------------------
thermo 100
thermo_style custom step temp press vol lx ly lz pe ke etotal
reset_timestep 0
dump myDump all custom 5 dumpT${T}.NVT.atom.velocity id type xs ys zs vx vy vz
run 50000
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