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)
  1 by 1 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 = 0.009 seconds

replicate	2 4 1
Replicating atoms ...
  orthogonal box = (0.02645 0.02645 0.02641) to (71.039150 142.05185 35.473600)
  1 by 1 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 = 0.005 seconds
  replicate CPU = 0.012 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 = 0.005 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 = 0.005 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 = 91977 55296
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) = 105.4 | 105.4 | 105.4 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   -440.29256 
     100    274.45966   -136364.57            0   -116730.69   -128.61948 
Loop time of 18.5133 on 1 procs for 100 steps with 36000 atoms

Performance: 0.933 ns/day, 25.713 hours/ns, 5.402 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.557     | 14.557     | 14.557     |   0.0 | 78.63
Bond    | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 |   0.0 |  0.00
Kspace  | 1.7651     | 1.7651     | 1.7651     |   0.0 |  9.53
Neigh   | 1.8703     | 1.8703     | 1.8703     |   0.0 | 10.10
Comm    | 0.042219   | 0.042219   | 0.042219   |   0.0 |  0.23
Output  | 0.00021219 | 0.00021219 | 0.00021219 |   0.0 |  0.00
Modify  | 0.26983    | 0.26983    | 0.26983    |   0.0 |  1.46
Other   |            | 0.008397   |            |       |  0.05

Nlocal:        36000.0 ave       36000 max       36000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        56963.0 ave       56963 max       56963 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.24625e+07 ave 1.24625e+07 max 1.24625e+07 min
Histogram: 1 0 0 0 0 0 0 0 0 0

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: 0:00:19
