LAMMPS (6 Oct 2016)
# FENE beadspring benchmark

units		lj
atom_style	bond
special_bonds   fene

read_data	data.chain
  orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
  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
  2 = max # of 1-2 neighbors
  2 = max # of special neighbors

neighbor	0.4 bin
neigh_modify	every 1 delay 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

thermo          100
timestep	0.012

run		100
Neighbor list info ...
  1 neighbor list requests
  update every 1 steps, delay 1 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
Memory usage per processor = 12.0423 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 0.977647 on 1 procs for 100 steps with 32000 atoms

Performance: 106050.541 tau/day, 102.286 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.19421    | 0.19421    | 0.19421    |   0.0 | 19.86
Bond    | 0.08741    | 0.08741    | 0.08741    |   0.0 |  8.94
Neigh   | 0.45791    | 0.45791    | 0.45791    |   0.0 | 46.84
Comm    | 0.032649   | 0.032649   | 0.032649   |   0.0 |  3.34
Output  | 0.00012207 | 0.00012207 | 0.00012207 |   0.0 |  0.01
Modify  | 0.18071    | 0.18071    | 0.18071    |   0.0 | 18.48
Other   |            | 0.02464    |            |       |  2.52

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

Total # of neighbors = 155873
Ave neighs/atom = 4.87103
Ave special neighs/atom = 1.98
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:01
