units           metal
atom_style      charge
atom_modify     map array sort 0 0.0

boundary  p p p

read_data	input.lammps 
pair_style buck/coul/long 8.0
kspace_style ewald 1.0e-6
pair_modify table 0

pair_coeff 1 1 9547.96 0.2192 32. # O-O
pair_coeff 1 2 1885.75 0.3399 20.34 # Gd-O
pair_coeff 2 2 0.00 0.01 0.00
pair_coeff 1 3 1502.11 0.3477 5.1 # Zr-O
pair_coeff 2 3 0.00 0.01 0.00
pair_coeff 3 3 0.00 0.01 0.00

group           anions  	type 1
group		cationsA	type 2
group		cationsB	type 3
group           cations subtract all anions

compute dis2 all displace/atom
thermo_style    custom  step temp pe ke etotal lx ly lz
timestep        0.001
dump            dump_oxy anions custom 100000 dump_O.* id type element q x y z c_dis2[4]
dump_modify     dump_oxy sort id
dump_modify     dump_oxy element O Gd Zr

reset_timestep	0

dump            dump_cations cations custom 100000 dump_cations.* id type element q x y z c_dis2[4]
dump_modify     dump_cations sort id
dump_modify     dump_cations element O Gd Zr

dump            dump_all all custom 100000 dump_all.* id type element q x y z c_dis2[4]
dump_modify     dump_all sort id
dump_modify     dump_all element O Gd Zr

velocity	all create 6000 546464
fix		NVT all langevin 3000 3000 0.1 5698713
fix		NVE all nve
fix             fixcom all recenter INIT INIT INIT

thermo         	1000

restart 	10000000 restart.*
thermo_style    custom  step temp pe ke etotal lx ly lz time press atoms 

min_style       fire
compute         e_d cations event/displace 2.5
prd             100000000 1000 100 1000 100000 e_d 723648  min 1e-8 1e-8 100 100 temp 3000.0