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 2 by 2 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 = 11.6046 Mbytes
Step PotEng c_q1 c_q2 c_q3 v_qtot 
       0   -10226.557  0.095633919  -0.15658765 -0.091167194 1.7763568e-15 
       1   -10225.799    0.0956503  -0.15662357  -0.09117143 2.8865799e-15 
       2   -10223.656  0.095669684  -0.15666698 -0.091175327 1.110223e-15 
       3   -10220.276  0.095691296  -0.15671615 -0.091178696            0 
       4   -10215.894   0.09571384  -0.15676787 -0.091181678 8.8817842e-16 
       5   -10210.804  0.095734178  -0.15681468  -0.09118418 1.3322676e-15 
       6   -10205.342  0.095751126  -0.15685409 -0.091185769 4.4408921e-16 
       7   -10199.848  0.095762403  -0.15688037 -0.091186751            0 
       8   -10194.646  0.095766449  -0.15689014 -0.091186673 -4.4408921e-16 
       9   -10190.016  0.095761078  -0.15687818  -0.09118551 -4.4408921e-16 
      10   -10186.168  0.095747223  -0.15684634 -0.091183742            0 
Loop time of 0.0217528 on 4 procs for 10 steps with 105 atoms

Performance: 9.930 ns/day, 2.417 hours/ns, 459.710 timesteps/s
93.1% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.012203   | 0.014022   | 0.015427   |   1.0 | 64.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00011754 | 0.0015323  | 0.0033445  |   3.0 |  7.04
Output  | 0.00041366 | 0.00044626 | 0.00048447 |   0.1 |  2.05
Modify  | 0.0056725  | 0.0056758  | 0.0056815  |   0.0 | 26.09
Other   |            | 7.629e-05  |            |       |  0.35

Nlocal:    26.25 ave 35 max 15 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Nghost:    300 ave 357 max 239 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:    1025.25 ave 1468 max 405 min
Histogram: 1 0 0 0 1 0 0 0 0 2

Total # of neighbors = 4101
Ave neighs/atom = 39.0571
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
