LAMMPS (5 Oct 2016)
# This example demonstrates the use of various fix qeq variants with pair reax/c
# You can comment in/out various versions below
#
# 1) Fix qeq/shielded generates the same results compared to fix qeq/reax when
#    used with pair_style reax/c, provided that the QEq parameters are the same.
#
# 2) Fix qeq/point and fix qeq/dynamic generate comparable results provided that
#    the QEq parameters are the same.  These two styles can also be used with
#    pair_style reax/c.

units		real
atom_style	charge

read_data	data.CHO
  orthogonal box = (0 0 0) to (25 25 25)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  105 atoms

pair_style	reax/c NULL checkqeq no
pair_coeff	* * ffield.reax.cho H C O
Reading potential file ffield.reax.cho with DATE: 2011-02-18

neighbor	1 bin
neigh_modify	every 1 delay 0 check yes

group    	type1 type 1
60 atoms in group type1
compute   	charge1 type1 property/atom q
compute   	q1 type1 reduce ave c_charge1
group    	type2 type 2
25 atoms in group type2
compute   	charge2 type2 property/atom q
compute   	q2 type2 reduce ave c_charge2
group    	type3 type 3
20 atoms in group type3
compute   	charge3 type3 property/atom q
compute   	q3 type3 reduce ave c_charge3
variable   	qtot equal count(type1)*c_q1+count(type2)*c_q2+count(type3)*c_q3

thermo_style  	custom step pe c_q1 c_q2 c_q3 v_qtot
thermo     	1

velocity  	all create 300.0 1281937
fix		1 all nve

fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq.reax
#fix             2 all qeq/shielded 1 10.0 1e-6 400 param.qeq1
#fix             2 all qeq/point 1 10.0 1e-6 400 param.qeq1
#fix             2 all qeq/dynamic 1 10.0 1e-3 100 param.qeq1

timestep	0.25

run		10
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 = 11
  ghost atom cutoff = 11
  binsize = 5.5 -> bins = 5 5 5
Memory usage per processor = 15.8004 Mbytes
Step PotEng c_q1 c_q2 c_q3 v_qtot 
       0   -10226.557  0.095634063  -0.15658793 -0.091167279 4.4408921e-16 
       1   -10225.799  0.095649584   -0.1566219 -0.091171371 7.1054274e-15 
       2   -10223.656  0.095669731  -0.15666714 -0.091175264 -6.4392935e-15 
       3   -10220.276  0.095691257  -0.15671597 -0.091178813 2.6645353e-15 
       4   -10215.894  0.095714363  -0.15676887 -0.091182006 -3.1086245e-15 
       5   -10210.804  0.095733863  -0.15681398  -0.09118412 6.6613381e-16 
       6   -10205.342  0.095751253  -0.15685427 -0.091185918 -1.110223e-15 
       7   -10199.848  0.095762028   -0.1568795 -0.091186707 8.8817842e-15 
       8   -10194.646  0.095767243  -0.15689184 -0.091186932 -2.4424907e-15 
       9   -10190.016  0.095760528  -0.15687664 -0.091185782 -4.4408921e-16 
      10   -10186.168  0.095748006  -0.15684815  -0.09118383 1.110223e-15 
Loop time of 0.0398569 on 1 procs for 10 steps with 105 atoms

Performance: 5.419 ns/day, 4.429 hours/ns, 250.898 timesteps/s
100.3% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.034917   | 0.034917   | 0.034917   |   0.0 | 87.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 |   0.0 |  0.08
Output  | 0.00016952 | 0.00016952 | 0.00016952 |   0.0 |  0.43
Modify  | 0.0047123  | 0.0047123  | 0.0047123  |   0.0 | 11.82
Other   |            | 2.527e-05  |            |       |  0.06

Nlocal:    105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3417 ave 3417 max 3417 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3417
Ave neighs/atom = 32.5429
Neighbor list builds = 0
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:00
