log "C:\one\log\nvt1.txt"

# ----------------- Initialization Section -----------------

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

# ----------------- MD system Definition Section -----------------

read_data "C:\one\datafile\min3data.txt"

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

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

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

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

group Graphene type 1
velocity all create 300.0 12456 dist gaussian units box

#----------------- Run Section --------------------------
neighbor 2.0 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]




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

fix 2 all nvt temp 300.0 300.0 10.0

thermo 400
#thermo 4

thermo_style custom step temp 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 4000 "C:\one\strj\nvt1.lammpstrj" id type x y z ix iy iz
#dump            dumpnvt1 all custom 4 "C:\one\strj\nvt1.lammpstrj" id type x y z ix iy iz


run 80000
#run 4000

# run 400000 gives 100 ps as timestep 0.25 fs
write_data "C:\one\datafile\nvt1data.txt"
write_restart "C:\one\restart\nvt1.restart"

unfix 2
undump dumpnvt1
clear


print "Simulation NVT1 300 K is finished for 20 ps"