LAMMPS (5 Oct 2016)
# 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
replicate  	2 2 2
  orthogonal box = (0 0 0) to (50.3166 50.3166 56.0405)
  1 by 1 by 1 MPI processor grid
  9600 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
3200 atoms in group type1
compute   	charge1 type1 property/atom q
compute   	q1 type1 reduce ave c_charge1
group    	type2 type 2
6400 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 spcpu
thermo 		10

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-4 100 param.qeq2
fix        	2 all qeq/fire     1 10 1.0e-4 100 param.qeq2

run  		100
Ewald initialization ...
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
  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 = 13556 20 34460
                  kxmax kymax kzmax  = 18 18 20
Neighbor list info ...
  2 neighbor list requests
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 13
  ghost atom cutoff = 13
  binsize = 6.5 -> bins = 8 8 9
Memory usage per processor = 110.875 Mbytes
Step PotEng c_q1 c_q2 v_qtot S/CPU 
       0   -27457.219   0.85227886  -0.42613943 -2.1827873e-10            0 
      10   -27626.057   0.85486228  -0.42743114 -2.0372681e-10   0.64960264 
      20   -27975.085   0.85968531  -0.42984266 -8.8220986e-11   0.55300005 
      30   -28552.628   0.86755661   -0.4337783 1.4142643e-10   0.52434987 
      40   -29133.643   0.87426387  -0.43713193 1.6871127e-10   0.52326849 
      50   -29697.011    0.8794039  -0.43970195 1.2460077e-10   0.52083626 
      60   -30342.001   0.88478594  -0.44239297 -4.3655746e-11   0.52824882 
      70   -31081.138    0.8906973  -0.44534865 -4.7293724e-11   0.56010601 
      80   -31792.732   0.89506635  -0.44753317 -3.774403e-11   0.60040973 
      90   -32424.749   0.89714841  -0.44857421 -1.0004442e-10   0.57758717 
     100   -32998.353   0.89755721  -0.44877861 -1.0231815e-10   0.59560798 
Loop time of 178.401 on 1 procs for 100 steps with 9600 atoms

Performance: 0.005 ns/day, 4955.597 hours/ns, 0.561 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.042     | 15.042     | 15.042     |   0.0 |  8.43
Kspace  | 98.245     | 98.245     | 98.245     |   0.0 | 55.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019511   | 0.019511   | 0.019511   |   0.0 |  0.01
Output  | 0.0020375  | 0.0020375  | 0.0020375  |   0.0 |  0.00
Modify  | 65.083     | 65.083     | 65.083     |   0.0 | 36.48
Other   |            | 0.009152   |            |       |  0.01

Nlocal:    9600 ave 9600 max 9600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    22125 ave 22125 max 22125 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2.9408e+06 ave 2.9408e+06 max 2.9408e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2940800
Ave neighs/atom = 306.333
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:03:02
