LAMMPS (30 Apr 2015)
# 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 2 by 2 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
Neighbor list info ...
  2 neighbor list requests
  update every 1 steps, delay 0 steps, check yes
  master list distance cutoff = 13
Memory usage per processor = 6.8508 Mbytes
Step PotEng q1 q2 qtot 
       0   -3427.2912   0.85155361   -0.4257768 -2.8421709e-13 
       1   -3427.2952   0.85155361   -0.4257768 -2.8421709e-13 
       2   -3427.3702   0.85155361   -0.4257768 -2.8421709e-13 
       3   -3427.5147   0.85155361   -0.4257768 -2.8421709e-13 
       4   -3427.7293   0.85155361   -0.4257768 -2.8421709e-13 
       5   -3428.0139   0.85155361   -0.4257768 -2.8421709e-13 
       6   -3437.0197   0.85284334  -0.42642167 -1.7053026e-13 
       7   -3439.6557   0.85317232  -0.42658616            0 
       8   -3442.0863   0.85345972  -0.42672986 -2.2737368e-13 
       9   -3446.9116   0.85409203  -0.42704601 -2.8421709e-13 
      10   -3447.5546   0.85409203  -0.42704601 -2.8421709e-13 
Loop time of 0.125494 on 4 procs for 10 steps with 1200 atoms

Pair  time (%) = 0.059635 (47.5203)
Kspce time (%) = 0.0468448 (37.3284)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.00145698 (1.16099)
Outpt time (%) = 0.000434399 (0.346151)
Other time (%) = 0.0171227 (13.6442)

Nlocal:    300 ave 300 max 300 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    4875 ave 4880 max 4870 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:    91900 ave 93081 max 90719 min
Histogram: 2 0 0 0 0 0 0 0 0 2

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