LAMMPS (9 Oct 2020)
  using 1 OpenMP thread(s) per MPI task
# SPC/E water box benchmark

units		real
atom_style	full

read_data	data.spce
Reading data file ...
  orthogonal box = (0.02645 0.02645 0.02641) to (35.532800 35.532800 35.473600)
  2 by 2 by 1 MPI processor grid
  reading atoms ...
  4500 atoms
  scanning bonds ...
  2 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  reading bonds ...
  3000 bonds
  reading angles ...
  1500 angles
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0.0      0.0      0.0     
  special bond factors coul:  0.0      0.0      0.0     
     2 = max # of 1-2 neighbors
     1 = max # of 1-3 neighbors
     1 = max # of 1-4 neighbors
     2 = max # of special neighbors
  special bonds CPU = 0.001 seconds
  read_data CPU = 0.008 seconds

replicate	2 4 1
Replicating atoms ...
  orthogonal box = (0.02645 0.02645 0.02641) to (71.039150 142.05185 35.473600)
  1 by 4 by 1 MPI processor grid
  36000 atoms
  24000 bonds
  12000 angles
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0.0      0.0      0.0     
  special bond factors coul:  0.0      0.0      0.0     
     2 = max # of 1-2 neighbors
     1 = max # of 1-3 neighbors
     1 = max # of 1-4 neighbors
     2 = max # of special neighbors
  special bonds CPU = 0.002 seconds
  replicate CPU = 0.005 seconds

pair_style	lj/cut/coul/long 9.8 9.8
kspace_style	pppm 1.0e-4

pair_coeff	1 1 0.15535 3.166
pair_coeff	* 2 0.0000 0.0000

bond_style	harmonic
angle_style	harmonic
dihedral_style	none
improper_style	none

bond_coeff	1 1000.00 1.000
angle_coeff	1 100.0 109.47

special_bonds   lj/coul 0.0 0.0 0.5
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0.0      0.0      0.5     
  special bond factors coul:  0.0      0.0      0.5     
     2 = max # of 1-2 neighbors
     1 = max # of 1-3 neighbors
     1 = max # of 1-4 neighbors
     2 = max # of special neighbors
  special bonds CPU = 0.004 seconds

neighbor        2.0 bin
neigh_modify	every 1 delay 10 check yes

fix		1 all shake 0.0001 20 0 b 1 a 1
       0 = # of size 2 clusters
       0 = # of size 3 clusters
       0 = # of size 4 clusters
   12000 = # of frozen angles
  find clusters CPU = 0.003 seconds
fix		2 all nvt temp 300.0 300.0 100.0

velocity	all create 300 432567 dist uniform

timestep	2.0

thermo_style    one
thermo		50

run		100
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:328)
  G vector (1/distance) = 0.2688011
  grid = 36 64 24
  stencil order = 5
  estimated absolute RMS force accuracy = 0.033101471
  estimated relative force accuracy = 9.9684097e-05
  using double precision KISS FFT
  3d grid and FFT values/proc = 27993 13824
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.8
  ghost atom cutoff = 11.8
  binsize = 5.9, bins = 13 25 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 37.90 | 37.90 | 37.90 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300   -133281.51            0   -111820.57    516.17807 
      50    264.98553   -136986.74            0   -118030.61   -440.29255 
     100    274.45966   -136364.57            0   -116730.69   -128.61954 
Loop time of 5.44355 on 4 procs for 100 steps with 36000 atoms

Performance: 3.174 ns/day, 7.560 hours/ns, 18.370 timesteps/s
95.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.82       | 3.8744     | 3.9155     |   1.8 | 71.17
Bond    | 7.8917e-05 | 8.6784e-05 | 9.4891e-05 |   0.0 |  0.00
Kspace  | 0.79192    | 0.83671    | 0.88328    |   3.5 | 15.37
Neigh   | 0.51754    | 0.5178     | 0.51789    |   0.0 |  9.51
Comm    | 0.069774   | 0.078783   | 0.088247   |   2.3 |  1.45
Output  | 9.0361e-05 | 0.00015712 | 0.00035048 |   0.0 |  0.00
Modify  | 0.12822    | 0.13016    | 0.13486    |   0.8 |  2.39
Other   |            | 0.005435   |            |       |  0.10

Nlocal:        9000.00 ave        9002 max        8998 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:        24134.2 ave       24184 max       24062 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Neighs:    3.11561e+06 ave 3.11676e+06 max 3.11446e+06 min
Histogram: 1 0 0 1 0 0 1 0 0 1

Total # of neighbors = 12462451
Ave neighs/atom = 346.17919
Ave special neighs/atom = 2.0000000
Neighbor list builds = 9
Dangerous builds = 6
Total wall time: 0:00:05
