LAMMPS (9 Oct 2020)
  using 1 OpenMP thread(s) per MPI task
# FENE beadspring benchmark

units		lj
atom_style	bond
special_bonds   fene

read_data	data.fene
Reading data file ...
  orthogonal box = (-16.796000 -16.796000 -16.796000) to (16.796000 16.796000 16.796000)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  32000 atoms
  reading velocities ...
  32000 velocities
  scanning bonds ...
  1 = max bonds/atom
  reading bonds ...
  31680 bonds
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0.0      1.0      1.0     
  special bond factors coul:  0.0      1.0      1.0     
     2 = max # of 1-2 neighbors
     2 = max # of special neighbors
  special bonds CPU = 0.003 seconds
  read_data CPU = 0.054 seconds

neighbor	0.4 bin
neigh_modify    delay 5 every 1

bond_style      fene
bond_coeff	1 30.0 1.5 1.0 1.0

pair_style	lj/cut 1.12
pair_modify	shift yes
pair_coeff	1 1 1.0 1.0 1.12

fix		1 all nve
fix		2 all langevin 1.0 1.0 10.0 904297

timestep	0.012

run		100
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.52
  ghost atom cutoff = 1.52
  binsize = 0.76, bins = 45 45 45
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
WARNING: Communication cutoff 1.52 is shorter than a bond length based estimate of 1.855. This may lead to errors. (src/comm.cpp:667)
Per MPI rank memory allocation (min/avg/max) = 13.20 | 13.20 | 13.20 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0   0.97029772   0.44484087    20.494523    22.394765    4.6721833 
     100    0.9729966    0.4361122    20.507698     22.40326    4.6548819 
Loop time of 0.648089 on 1 procs for 100 steps with 32000 atoms

Performance: 159978.044 tau/day, 154.300 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    | 0.12174    | 0.12174    | 0.12174    |   0.0 | 18.78
Bond    | 0.050688   | 0.050688   | 0.050688   |   0.0 |  7.82
Neigh   | 0.33136    | 0.33136    | 0.33136    |   0.0 | 51.13
Comm    | 0.014753   | 0.014753   | 0.014753   |   0.0 |  2.28
Output  | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 |   0.0 |  0.02
Modify  | 0.12378    | 0.12378    | 0.12378    |   0.0 | 19.10
Other   |            | 0.005668   |            |       |  0.87

Nlocal:        32000.0 ave       32000 max       32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9493.00 ave        9493 max        9493 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:       155873.0 ave      155873 max      155873 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 155873
Ave neighs/atom = 4.8710312
Ave special neighs/atom = 1.9800000
Neighbor list builds = 20
Dangerous builds = 20
Total wall time: 0:00:00
