units           real
atom_style      full

read_data       water1024

# Increase z edge to yield "Vacuum|Water|Vacuum" system:
variable xLoNew equal -1.0*lx
variable xHiNew equal 2.0*lx
change_box all x final ${xLoNew} ${xHiNew} units box

mass           1 1.008   # H
mass           2 15.9994 # O

pair_style    lj/cut/tip4p/long 2 1 1 1 0.1546 13.0 13.0
pair_coeff    1 1 0.00000 0.000
pair_coeff    1 2 0.00000 0.000
pair_coeff    2 2 0.18521 3.1589

bond_style    harmonic
bond_coeff    1 0.0 0.9572
angle_style   harmonic
angle_coeff   1 0.0 104.52

pair_modify   tail yes
kspace_style  ewald 1.0e-5
kspace_modify order 3

variable        Text equal 300

group           oxygen type 2
group           hydrogen type 1

set             type 2 charge -1.1128
set             type 1 charge 0.5564

velocity        all create ${Text} 1234

neighbor        2.0 bin
neigh_modify    every 1 delay 0 check yes

timestep 1.0

fix             bal all balance 1000 x 10 1.05
fix             constrain all shake 1.0e-4 100 0 b 1 a 1
fix             integrate all nvt temp ${Text} ${Text} 100 #iso 1.0 1.0 1000

variable        A_in_m equal 1e-10 #Angstrom in meter
variable        atm_in_Pas equal 101325 #:1 Pas=1 N/m^2
variable        N_in_mN equal 1e3 #Newton in millNewton
variable        convFac equal ${A_in_m}*${atm_in_Pas}*${N_in_mN}

variable        xPress equal c_thermo_press[1]
variable        yPress equal c_thermo_press[2]
variable        zPress equal c_thermo_press[3]

variable        sT equal 0.5*lx*(v_xPress-0.5*(v_yPress+v_zPress))*${convFac}
fix             sT all ave/time 1000 100 100000 v_sT file file_1000-100-100000
fix             sT2 all ave/time 1000 1 1000 v_sT file file_1000-1-1000

thermo_style    custom step temp press ke pe vol v_xPress v_yPress v_zPress v_sT
thermo_modify   flush yes
thermo          100

dump           trj all custom 5000 wat.lammpstrj id type x y z
dump_modify    trj sort id
restart        1000000 x.rest
run            5000000