LAMMPS (30 Apr 2015)
# 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 2 by 2 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
Neighbor list info ...
  3 neighbor list requests
  update every 10 steps, delay 0 steps, check yes
  master list distance cutoff = 13
Memory usage per processor = 13.4993 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul E_long q1 q2 qsum Press S/CPU 
       0          300   -6.3403863   -6.3791464   -2.7952901   -3.5838563            0    2.8665317   -1.9110211 4.5474735e-13   -25874.956            0 
      10    272.66671   -6.3403993    -6.375628   -2.7902909   -3.5853371            0    2.8636914   -1.9091276 -1.3642421e-12   -21564.555    3.0693611 
      20    220.54623   -6.3402616   -6.3687562   -2.7790072    -3.589749            0     2.863852   -1.9092346 -1.3642421e-12   -16449.483    3.2285749 
      30    180.22123   -6.3401053     -6.36339    -2.768798   -3.5945919            0    2.8639472   -1.9092981 1.3642421e-12   -12688.521    3.2248814 
      40    163.64074   -6.3399908   -6.3611332   -2.7648763   -3.5962569            0    2.8623043   -1.9082029 -9.094947e-13   -12334.216    3.1997666 
      50    153.73807   -6.3399173   -6.3597803   -2.7667004   -3.5930799            0    2.8578231   -1.9052154 4.5474735e-13   -13908.735    3.2682932 
      60    139.12639   -6.3398818    -6.357857   -2.7702921   -3.5875649            0    2.8524119    -1.901608            0   -14717.582    3.2663716 
      70    134.93296   -6.3398533   -6.3572867   -2.7724725   -3.5848142            0     2.849924   -1.8999493 -4.5474735e-13   -12982.152     3.273988 
      80     160.3429   -6.3398152   -6.3605315   -2.7722306   -3.5883009            0    2.8528608   -1.9019072 -4.5474735e-13   -8388.9691    3.2773874 
      90    205.15418   -6.3397713   -6.3662773   -2.7693832    -3.596894            0    2.8599384   -1.9066256 -1.3642421e-12   -1208.0315    3.2950567 
     100    231.50843    -6.339741    -6.369652   -2.7640167   -3.6056353            0    2.8675276   -1.9116851            0    7331.4547    3.2745316 
Loop time of 30.897 on 4 procs for 100 steps with 2160 atoms

Pair  time (%) = 17.9201 (57.9996)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.0369853 (0.119705)
Outpt time (%) = 0.000923872 (0.00299017)
Other time (%) = 12.9389 (41.8777)

Nlocal:    540 ave 540 max 540 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    8994 ave 8994 max 8994 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    294732 ave 294732 max 294732 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  589464 ave 589464 max 589464 min
Histogram: 4 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
