# ----------------- units dimension boundary atom_style -----------------

    echo screen
    units real
    dimension 3
    boundary p p p
    atom_style charge

# ----------------- MD system defination section -----------------

read_data C:\one\datafileloop\npt1.txt

#------------------ Simulation settings -------------------

# ----------------- ReaxFF parameters -----------------

pair_style reax/c NULL safezone 2.0 mincap 200
pair_coeff * * ../potentials/ffield.Reax.latest C 

# ---------------- Settings Section -----------------------

#----------------- Run Section --------------------------

neighbor 0.5 bin
neigh_modify delay 0 every 1 check yes

timestep        0.25

compute reax all pair reax/c
fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c

variable    eb     equal c_reax[1]
variable    ea     equal c_reax[2]
variable    elp    equal c_reax[3]
variable    emol   equal c_reax[4]
variable    ev     equal c_reax[5]
variable    epen   equal c_reax[6]
variable    ecoa   equal c_reax[7]
variable    ehb    equal c_reax[8]
variable    et     equal c_reax[9]
variable    eco    equal c_reax[10]
variable    ew     equal c_reax[11]
variable    ep     equal c_reax[12]
variable    efi    equal c_reax[13]
variable    eqeq   equal c_reax[14]

compute allforce all reduce sumsq fx fy fz 

# ------------ Equilibration: part 1: NVT run --------------

fix 2 all nvt temp 1.0 1.0 100.0

thermo 400

thermo_style custom step temp spcpu cpuremain timeremain fmax fnorm c_allforce[1] c_allforce[2] c_allforce[3] press pxx pyy pzz density enthalpy etotal pe ke epair evdwl ecoul v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq lx ly lz

dump            dumpnvt1 all custom 100 C:\one\strjnvtloop\nvt1.lammpstrj id type x y z ix iy iz fx fy fz 
dump_modify     dumpnvt1 sort id

run 4000

write_data C:\one\datafileloop\nvt1ppp.txt

unfix 2
undump dumpnvt1

clear

print "nvt1 is success"