LAMMPS (5 Jun 2019)
Reading data file ...
  orthogonal box = (-25 -25 -25) to (25 25 25)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  44 atoms
  reading velocities ...
  44 velocities
  scanning bonds ...
  9 = max bonds/atom
  scanning angles ...
  21 = max angles/atom
  scanning dihedrals ...
  29 = max dihedrals/atom
  scanning impropers ...
  29 = max impropers/atom
  reading bonds ...
  42 bonds
  reading angles ...
  74 angles
  reading dihedrals ...
  100 dihedrals
  reading impropers ...
  44 impropers
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:   0          0          0         
  special bond factors coul: 0          0          0         
  4 = max # of 1-2 neighbors
  6 = max # of 1-3 neighbors
  12 = max # of 1-4 neighbors
  41 = max # of special neighbors
  special bonds CPU = 0.000163256 secs
  read_data CPU = 0.0244579 secs
Read molecule mol1:
  18 atoms with max type 8
  16 bonds with max type 14
  25 angles with max type 28
  23 dihedrals with max type 36
  14 impropers with max type 11
Read molecule mol2:
  18 atoms with max type 9
  17 bonds with max type 13
  31 angles with max type 27
  39 dihedrals with max type 33
  20 impropers with max type 1
Read molecule mol3:
  15 atoms with max type 9
  14 bonds with max type 13
  25 angles with max type 27
  30 dihedrals with max type 33
  16 impropers with max type 1
Read molecule mol4:
  15 atoms with max type 11
  13 bonds with max type 15
  19 angles with max type 29
  16 dihedrals with max type 32
  10 impropers with max type 13
WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (../fix_bond_react.cpp:1785)
WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (../fix_bond_react.cpp:1785)
dynamic group bond_react_MASTER_group defined
PPPM initialization ...
  using 12-bit tables for long-range coulomb (../kspace.cpp:319)
  G vector (1/distance) = 0.0534597
  grid = 2 2 2
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0402256
  estimated relative force accuracy = 0.000121138
  using double precision FFTs
  3d grid and FFT values/proc = 252 2
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.5
  ghost atom cutoff = 10.5
  binsize = 5.25, bins = 10 10 10
  2 neighbor lists, perpetual/occasional/extra = 1 1 0
  (1) pair lj/class2/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) fix bond/react, occasional, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Setting up Verlet run ...
  Unit style    : real
  Current step  : 0
  Time step     : 1
WARNING: Inconsistent image flags (../domain.cpp:784)
Per MPI rank memory allocation (min/avg/max) = 33.34 | 33.69 | 34.37 Mbytes
Step Temp Press Density f_myrxns[1] f_myrxns[2] 
       0          300    346.78165 0.0034851739            0            0 
      50    416.49412   -20.293038 0.0034851739            1            0 
     100    746.49323    91.912227 0.0034851739            1            1 
     150    515.15907   -1.4024709 0.0034851739            1            1 
     200    441.14572   -19.333087 0.0034851739            1            1 
     250    376.40996    30.717679 0.0034851739            1            1 
     300    326.15127   -3.0433799 0.0034851739            1            1 
     350    326.21116     6.235391 0.0034851739            1            1 
     400    366.48556    3.9807338 0.0034851739            1            1 
     450    313.79097    7.6674629 0.0034851739            1            1 
     500    278.89836    14.102052 0.0034851739            1            1 
     550    267.50214    18.241417 0.0034851739            1            1 
     600    276.28064    7.4649611 0.0034851739            1            1 
     650    255.26713   -8.5258573 0.0034851739            1            1 
     700    258.59752   -5.3341215 0.0034851739            1            1 
     750    263.71264    33.369869 0.0034851739            1            1 
     800    246.22976   -15.349137 0.0034851739            1            1 
     850    255.93887    16.331669 0.0034851739            1            1 
     900    239.72525  -0.20075789 0.0034851739            1            1 
     950    213.73064     12.17619 0.0034851739            1            1 
    1000    218.25094   -9.0955642 0.0034851739            1            1 
Loop time of 0.254903 on 4 procs for 1000 steps with 44 atoms

Performance: 338.952 ns/day, 0.071 hours/ns, 3923.053 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.00014252 | 0.0090715  | 0.021332   |   9.6 |  3.56
Bond    | 0.00047028 | 0.037261   | 0.10789    |  22.7 | 14.62
Kspace  | 0.051006   | 0.12756    | 0.1693     |  13.6 | 50.04
Neigh   | 0.035644   | 0.036088   | 0.036523   |   0.2 | 14.16
Comm    | 0.013984   | 0.016074   | 0.018676   |   1.6 |  6.31
Output  | 0.0002816  | 0.00033726 | 0.00044251 |   0.0 |  0.13
Modify  | 0.023697   | 0.027803   | 0.033552   |   2.5 | 10.91
Other   |            | 0.0007123  |            |       |  0.28

Nlocal:    11 ave 29 max 0 min
Histogram: 1 1 0 0 1 0 0 0 0 1
Nghost:    25 ave 31 max 12 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Neighs:    204.5 ave 443 max 0 min
Histogram: 2 0 0 0 0 0 0 0 1 1

Total # of neighbors = 818
Ave neighs/atom = 18.5909
Ave special neighs/atom = 9.77273
Neighbor list builds = 1000
Dangerous builds = 0

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

Total wall time: 0:00:00
