# CSH simulation FILE 1

#--------Initialize Simulation--------
units              real
boundary           p p p
atom_style         full

bond_style         morse
angle_style        harmonic

#--------Input Script--------
read_data          CSH_dataC.in
 
#--------Define Interatomic Potential--------
pair_style  hybrid  lj/cut 12  buck 12
#pair_style  hybrid/overlay  lj/cut 12  buck 12
pair_coeff  1 4  buck   25145.21    0.34370    0                             
pair_coeff  1 5  buck   17924.27    0.34370    0             
pair_coeff  2 4  buck   29607.43    0.32052    245.861813    
pair_coeff  2 5  buck   22681.334   0.32052    245.861813    
pair_coeff  3 4  buck   25145.21    0.34370    0             
pair_coeff  3 5  buck   17924.27    0.34370    0             
pair_coeff  4 4  buck   524950      0.149      642.9048      
pair_coeff  4 5  buck   524950      0.149      32146         
pair_coeff  5 6  buck   7194.197    0.25       0             
pair_coeff  * *  lj/cut 0 0  
pair_coeff  5 5  lj/cut 1.54E-01   3.162690449

 
########################################################
# Label Dictionary : n1 (lammps) : n2 (atom)           #
# 1 : Ca                                               #
# 2 : Si                                               #
# 3 : Cw                                               #
# 4 : O                                                #
# 5 : Ow                                               #
# 6 : Hw                                               #
########################################################

neighbor       1.0 bin
neigh_modify   delay 0 every 1 check yes 
special_bonds coul 0 0 0 lj 1 1 1

#--------Dump Options--------
dump   mydump all atom 5 dump.relax

#--------Run Minimization--------
reset_timestep 0
thermo 500
thermo_style custom step pe lx ly lz press pxx pyy pzz
fix 1 all box/relax iso 0.0 vmax 0.001
min_style cg 
minimize 1.0e-8 1.0e-8 10000 10000


#timestep 0.1

# clearing fixes and dumps
unfix 		1
undump        mydump

######################################
# Equilibrium

# reset timer
reset_timestep	0

# 2 fs time step
timestep 0.25

#Initial Velocities
velocity all create 300.0 5812775 dist gaussian

# thermostat + barostat
fix		1 all npt temp 300 300 1 x 0 0 1 y 0 0 1 z 0 0 1
#fix            2 all nvt temp 300 300 1


# thermo
thermo 		500
thermo_style 	custom step time lx ly lz press pxx pyy pzz pe temp

# dumping standard atom trajectories
#dump            1 all atom 125 dump.deform.lammpstrj


# MD simulation 
run		10000

# clearing fixes and dumps
unfix		1
#unfix		2
#unfix		3
#undump		1


######################################
# SIMULATION DONE
print "All done!"