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[ÇóÖú] LAMMPS¼ÆËãÍâ¼Óµç³¡×÷ÓÃÏÂreaxff

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units real
dimension 3
boundary p p f
neighbor 2 bin
neigh_modify every 10 delay 0 check yes
timestep 0.1

atom_style full
pair_style        reaxff   NULL safezone 5.0 mincap 600  minhbonds 1000
variable T equal 3000.0  
variable r_p string "result/0.04"
variable Ez equal 0.04
log ${r_p}/logout.lammps

read_data H2O_c.data
fix zwalls all wall/reflect zlo EDGE zhi EDGE

pair_coeff * * ffield.reax.CHON C N O H

fix 1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
min_style sd
minimize 1e-8 1e-8 10000 10000
velocity all create 300.0 4928459 rot yes dist gaussian
reset_timestep 0

thermo 200
thermo_style custom step temp pe ke v_Ez
thermo_modify flush yes

fix 2 all nvt temp 300.0 300.0 10
fix 3 all reaxff/species 1 1 200 ${r_p}/NVT.out element C N O H cutoff 3 3 0.5
fix 4 all reaxff/bonds 200 ${r_p}/bonds_nvt.txt
dump 1 all xyz 200 ${r_p}/NVT.lammpstrj
dump_modify 1 element C N O H
run 200000
unfix 2
unfix 3
unfix 4
undump 1
reset_timestep 0

fix 5 all nvt temp 300 ${T} 10.0
fix 6 all reaxff/species 1 1 200 ${r_p}/heat.out element C N O H cutoff 3 3 0.5
fix 7 all reaxff/bonds 200 ${r_p}/bonds_heat.txt
run 200000
unfix 5
unfix 6
unfix 7
reset_timestep 0

fix e all efield 0.0 0.0 v_Ez
fix t all nve
fix 8 all temp/berendsen ${T} ${T} 1000
dump 2 all xyz 200 ${r_p}/gas.lammpstrj
dump_modify 2 element C N O H
fix 9 all reaxff/species 1 1 200 ${r_p}/gas.out element C N O H cutoff 3 3 0.5
fix 10 all reaxff/bonds 200 ${r_p}/bonds_gas.txt
run 5000000
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