units metal  

atom_style charge   

dimension 3       

boundary p p p    


read_data PCRIM_diamond_ZnO_NW_D55A_L50_uniform_charges.data

# Zn is atoms # 1 & O is atom #2
pair_style hybrid/overlay buck 10.0 coul/wolf 0.4 10.0  
pair_coeff   1 1 buck 78.91     0.5177  0.0
pair_coeff   1 2 buck 257600.0  0.1396  0.0

pair_style hybrid/overlay morse 10.0 coul/wolf 0.4 10.0  
pair_coeff   2 2 morse 0.1567 1.164 3.405 
pair_coeff   * * coul/wolf


#####################################################

timestep 0.001  
velocity all create 0.01 4928459 
thermo_style custom step temp press pe
thermo 100

#####################################################
minimize 1.0e-10 1.0e-11 100000 100000000
#####################################################

fix    1 all nve/limit 0.02
fix    2 all langevin 0.01 0.01 0.1 904297


dump   1 all atom 1000 equilibrium_nvt_1_fixed_end_0.lammpstrj 

run 50000