#===========================
# Author: Pf WANG from BUAA
#===========================

#================
#      restart
#================

read_restart "restart.eq"

#=================
# Initialization
#=================


#units           metal
#boundary	p	p	p
#atom_style      full
pair_style   sw  





#================
#      data
#================

#read_data "WaterCarbonSystem.data"


#================
#   forcefield
#================

pair_coeff * * system.sw mW C


#================
#    group
#================
group water type 1  
group wall type 2


#=========================
#    delete overlap atoms
#=========================
#delete_atoms overlap 0.05 all all


#==============================
#	compute variables
#==============================
compute temp water temp

#==========================
#	fix setting
#==========================

#fix the walls
fix  bottomf wall setforce 0.0 0.0 0.0


neighbor        2.0 bin
neigh_modify    delay 1


#========================
#  thermo
#========================

compute ke_water water ke
compute ke_carbon wall ke
compute ke_water_atom water ke/atom
compute pe_water_atom water pe/atom
compute pe_carbon_atom wall pe/atom
compute pe_water water reduce sum c_pe_water_atom
compute pe_carbon wall reduce sum c_pe_carbon_atom


thermo_style custom step c_temp ke c_ke_water c_pe_water c_ke_carbon c_pe_carbon
thermo 1


#==================
#     timestep
#==================

timestep        0.005  #0.002ps=2fs,here we use 5fs

#=================
#	dump
#=================
dump 1 water custom 1 water.dump id type mol x y z vx vy vz fx fy fz c_pe_water_atom c_ke_water_atom
dump 2 wall custom 20 carbon.dump id type x y z

#============================
#	running process
#============================

fix nvtDrop water nvt temp 300 300 0.1

run 20