#------------Initialize Simulation-------------

units		metal
dimension 3
atom_style	full

boundary p p f
bond_style harmonic
angle_style harmonic
read_data copper-water-graphene.lammps05

#----------Define Region-----------------------

region top block INF INF INF INF 156.00 158.22 units box
region sub1 block INF INF INF INF -1.000 1.000 units box
region sub2 block INF INF INF INF 1.000 4.000 units box


#-------------Define Groups----------------------

group hydrogen type 3
group oxygen type 2 
group water type 2 3
group copper type 1
group carbon type 4
group top-layer region top
group sub-layer region sub1
group subb region sub2
group substrate id <= 16000
group myall subtract all top-layer sub-layer
group realsubstrate subtract substrate sub-layer

set group oxygen charge -0.8476
set group hydrogen charge 0.4238

#--------------------Define Interatomic Potential-----------------

pair_style hybrid airebo 3.0 4 4 lj/cut/coul/long 10.0 lj/cut 10.0 
pair_coeff  * * airebo CH.airebo C NULL NULL NULL NULL  #C-C

pair_coeff  2 2 lj/cut/coul/long 0.006739 3.166  #O-O
pair_coeff  2*3 3 lj/cut/coul/long 0.0 0.0  #O-H
pair_coeff 4 2 lj/cut 0.004062790 3.19 #C-O
pair_coeff 4 3 lj/cut 0.0 0.0 #C-H

pair_coeff  1 1 eam Cu_u3.eam   #Cu-Cu
pair_coeff 4 1 lj/cut 0.02578 3.0825 #C-Cu


kspace_style pppm 1.0e-6
kspace_modify slab 3.0

#--------------Run Minimization-----------------------------

timestep 0.001

velocity all create 100.0 3213112 mom yes rot yes dist gaussian

fix 1 water shake 0.000001 2000 0 b 1 a 1

fix 2 water nvt temp 80.0 80.0 0.01
fix 233 realsubstrate nvt temp 80.0 80.0 0.01


compute water_temp water temp
compute hot_temp realsubstrate temp
compute center_mass water com


thermo 10
thermo_style custom step c_water_temp c_hot_temp c_center_mass[3] etotal

dump 4 all custom 10 cuw_NVT_*.cfg id type x y z


run 100