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 = 0.000178751 secs
  read_data CPU = 0.0385782 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
dynamic group statted_grp_REACT 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) = 34.42 | 34.77 | 35.45 Mbytes
Step Temp Press Density f_myrxns[1] f_myrxns[2] 
       0          300    346.78165 0.0034851739            0            0 
      50    293.70542   -52.547388 0.0034851739            1            0 
     100    276.36755     54.81826 0.0034851739            1            1 
     150    448.65869    16.874435 0.0034851739            1            1 
     200    379.84257    11.578545 0.0034851739            1            1 
     250    298.21983    90.656585 0.0034851739            1            1 
     300     333.3111   -30.139607 0.0034851739            1            1 
     350    266.57108    6.4505134 0.0034851739            1            1 
     400    264.05476    10.513204 0.0034851739            1            1 
     450    250.70418   -18.635379 0.0034851739            1            1 
     500    261.21632    10.231013 0.0034851739            1            1 
     550    309.89024   -8.8299506 0.0034851739            1            1 
     600    373.45851    30.368993 0.0034851739            1            1 
     650    338.26242    9.0362267 0.0034851739            1            1 
     700    295.67794   -5.6007538 0.0034851739            1            1 
     750    310.86563   -59.228181 0.0034851739            1            1 
     800    286.22678   -9.9022407 0.0034851739            1            1 
     850    218.42135    27.845352 0.0034851739            1            1 
     900    259.62551    24.216336 0.0034851739            1            1 
     950    250.21307   -14.560985 0.0034851739            1            1 
    1000    274.29245  -0.38768626 0.0034851739            1            1 
Loop time of 0.271242 on 4 procs for 1000 steps with 44 atoms

Performance: 318.535 ns/day, 0.075 hours/ns, 3686.747 timesteps/s
98.6% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.00023773 | 0.0077322  | 0.016042   |   8.4 |  2.85
Bond    | 0.00073385 | 0.032108   | 0.08446    |  19.4 | 11.84
Kspace  | 0.041659   | 0.098095   | 0.13373    |  12.3 | 36.16
Neigh   | 0.028894   | 0.029247   | 0.029558   |   0.1 | 10.78
Comm    | 0.012367   | 0.013642   | 0.01503    |   0.9 |  5.03
Output  | 0.032475   | 0.040504   | 0.061019   |   5.9 | 14.93
Modify  | 0.032934   | 0.049086   | 0.0577     |   4.3 | 18.10
Other   |            | 0.0008281  |            |       |  0.31

Nlocal:    11 ave 21 max 0 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost:    32.5 ave 43 max 23 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:    185 ave 376 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 740
Ave neighs/atom = 16.8182
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
