LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
# Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications
# Contributing authors: Ray Shan, Chris Weinberger (Sandia)

units		metal
atom_style	charge
dimension       3
boundary        p p p

read_data    	data.streitz
  orthogonal box = (0 0 0) to (24.7337 28.56 25.9798)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  2160 atoms

group    	type1 type 1
864 atoms in group type1
compute   	charge1 type1 property/atom q
compute   	q1 type1 reduce ave c_charge1
group    	type2 type 2
1296 atoms in group type2
compute   	charge2 type2 property/atom q
compute   	q2 type2 reduce ave c_charge2

variable   	qcat equal 2.8
variable  	qani equal -${qcat}*count(type1)/count(type2)
variable  	qani equal -2.8*count(type1)/count(type2)
set   		group type1 charge ${qcat}
set   		group type1 charge 2.8
  864 settings made for charge
set   		group type2 charge ${qani}
set   		group type2 charge -1.86666666666667
  1296 settings made for charge
variable   	qsum equal count(type1)*c_q1+count(type2)*c_q2

# Ewald sum for coul/streitz
pair_style  	hybrid/overlay coul/streitz 12.0 ewald eam/alloy
kspace_style  	ewald 1e-6

# Wolf sum for coul/streitz
#pair_style  	hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy

pair_coeff   	* * coul/streitz AlO.streitz Al O
pair_coeff   	* * eam/alloy AlO.eam.alloy Al O
Reading potential file AlO.eam.alloy with DATE: 2015-02-19

neighbor	1.0 bin
neigh_modify	every 10 delay 0 check yes
timestep        0.0004

thermo_style	custom step temp etotal pe evdwl ecoul elong                 c_q1 c_q2 v_qsum press spcpu
thermo_modify  	norm yes
thermo   	10

velocity  	all create 300.0 42128
fix     	1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
fix     	2 all nve

run    		100
Ewald initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
  G vector (1/distance) = 0.310132
  estimated absolute RMS force accuracy = 1.9688e-05
  estimated relative force accuracy = 1.36725e-06
  KSpace vectors: actual max1d max3d = 2541 11 6083
                  kxmax kymax kzmax  = 10 11 10
Neighbor list info ...
  update every 10 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 = 4 5 4
  3 neighbor lists, perpetual/occasional/extra = 3 0 0
  (1) pair coul/streitz, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair eam/alloy, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
  (3) fix qeq/slater, perpetual, copy from (1)
      attributes: full, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 102.8 | 102.8 | 102.8 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU 
       0          300   -6.3402658   -6.3790259   -2.7952901    10.218189   -13.801924    2.8665317   -1.9110211 -2.7284841e-12   -26072.585            0 
      10    272.45428    -6.340306   -6.3755071    -2.790294    10.191122   -13.776335    2.8636996   -1.9091331 -3.6379788e-12   -21774.211    1.4901869 
      20    219.94294   -6.3402438   -6.3686605   -2.7790336    10.192017   -13.781644    2.8638745   -1.9092497 -2.7284841e-12   -16693.959    1.6439654 
      30    179.36108   -6.3401905    -6.363364   -2.7689124    10.190565   -13.785017    2.8639191   -1.9092794 -9.094947e-13   -12974.155    1.6560994 
      40    162.68484    -6.340179   -6.3611979   -2.7652026    10.173296   -13.769291    2.8621763   -1.9081175 3.1832315e-12   -12735.479    1.6506831 
      50    152.76247   -6.3401898   -6.3599268   -2.7673924    10.132267   -13.724801    2.8575297   -1.9050198 -3.6379788e-12   -14532.607    1.6531952 
      60    138.38062    -6.340206   -6.3580848   -2.7714511    10.085334   -13.671967     2.851958   -1.9013053 1.3642421e-12   -15656.298    1.6555081 
      70     134.9572   -6.3401907   -6.3576272   -2.7740776    10.063527   -13.647077    2.8492769   -1.8995179 -2.7284841e-12   -14160.663    1.6525548 
      80    161.55081   -6.3401305   -6.3610029   -2.7741365    10.086552   -13.673419    2.8520584   -1.9013723 -4.5474735e-13   -9666.5594    1.6525076 
      90    207.33009   -6.3400321   -6.3668192   -2.7713864    10.144722   -13.740155    2.8591985   -1.9061323 4.0927262e-12   -2530.8853    1.6448945 
     100    233.80619   -6.3399378   -6.3701456   -2.7659477    10.207141   -13.811339    2.8668083   -1.9112055 -4.0927262e-12    6120.8481     1.635231 
Loop time of 61.2766 on 1 procs for 100 steps with 2160 atoms

Performance: 0.056 ns/day, 425.532 hours/ns, 1.632 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.617     | 22.617     | 22.617     |   0.0 | 36.91
Kspace  | 5.3519     | 5.3519     | 5.3519     |   0.0 |  8.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01263    | 0.01263    | 0.01263    |   0.0 |  0.02
Output  | 0.00089216 | 0.00089216 | 0.00089216 |   0.0 |  0.00
Modify  | 33.292     | 33.292     | 33.292     |   0.0 | 54.33
Other   |            | 0.001862   |            |       |  0.00

Nlocal:    2160 ave 2160 max 2160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    14994 ave 14994 max 14994 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.17893e+06 ave 1.17893e+06 max 1.17893e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.35786e+06 ave 2.35786e+06 max 2.35786e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2357856
Ave neighs/atom = 1091.6
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:01:01
