LAMMPS (5 Sep 2014)
# This example demonstrates the use of various fix qeq variants with
#   that defines and uses charges, in this case pair_style buck/coul/long

units           metal
atom_style      charge

read_data 	data.aC
  orthogonal box = (0 0 0) to (25.1583 25.1583 28.0203)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  1200 atoms

pair_style 	buck/coul/long 12.0
pair_coeff 	2 2 1388.77 .3623188 175.0
pair_coeff  	1 2 18003   .2052124  133.5381
pair_coeff 	1 1 0 .1 0
kspace_style  	ewald 1e-6

neighbor        1.0 bin
neigh_modify    delay 0 every 1 check yes

group    	type1 type 1
400 atoms in group type1
compute   	charge1 type1 property/atom q
compute   	q1 type1 reduce ave c_charge1
group    	type2 type 2
800 atoms in group type2
compute   	charge2 type2 property/atom q
compute   	q2 type2 reduce ave c_charge2
variable   	qtot equal count(type1)*c_q1+count(type2)*c_q2

thermo_style  	custom step pe c_q1 c_q2 v_qtot
thermo 		1

timestep 	0.0001

velocity  	all create 300.0 1281937
fix  		1 all nve

#fix             2 all qeq/point    1 10 1.0e-6 100 param.qeq2
#fix             2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2
#fix             2 all qeq/slater   1 10 1.0e-6 100 param.qeq2
fix             2 all qeq/dynamic  1 10 1.0e-2 100 param.qeq2

run  		10
Ewald initialization ...
  G vector (1/distance) = 0.305064
  estimated absolute RMS force accuracy = 2.07629e-05
  estimated relative force accuracy = 1.44191e-06
  KSpace vectors: actual max1d max3d = 1696 10 4630
                  kxmax kymax kzmax  = 9 9 10
Memory usage per processor = 11.8158 Mbytes
Step PotEng q1 q2 qtot 
       0   -15435.276   0.85155361   -0.4257768 1.9326762e-12 
       1    -15435.28   0.85155361   -0.4257768 1.9326762e-12 
       2   -15435.356   0.85155361   -0.4257768 1.9326762e-12 
       3     -15435.5   0.85155361   -0.4257768 1.9326762e-12 
       4   -15435.714   0.85155361   -0.4257768 1.9326762e-12 
       5   -15437.489   0.85191124  -0.42595562 1.4210855e-12 
       6   -15439.474    0.8523022   -0.4261511 1.1937118e-12 
       7   -15444.065   0.85330143  -0.42665072 1.5347723e-12 
       8   -15445.582   0.85354575  -0.42677288 1.4210855e-12 
       9   -15447.225    0.8538033  -0.42690165 1.6484591e-12 
      10   -15450.727   0.85448844  -0.42724422 1.6484591e-12 
Loop time of 0.551397 on 1 procs for 10 steps with 1200 atoms

Pair  time (%) = 0.190656 (34.5769)
Kspce time (%) = 0.293027 (53.1427)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.000636339 (0.115405)
Outpt time (%) = 0.000331879 (0.0601887)
Other time (%) = 0.0667453 (12.1048)

Nlocal:    1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8100 ave 8100 max 8100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    367600 ave 367600 max 367600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367600
Ave neighs/atom = 306.333
Neighbor list builds = 0
Dangerous builds = 0