LAMMPS (6 Oct 2016)
# FENE beadspring benchmark

variable	x index 1
variable	y index 1
variable	z index 1

units		lj
atom_style	bond
atom_modify	map hash
special_bonds   fene

read_data	data.chain
  orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
  1 by 2 by 2 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

replicate	$x $y $z
replicate	2 $y $z
replicate	2 2 $z
replicate	2 2 1
  orthogonal box = (-16.796 -16.796 -16.796) to (50.388 50.388 16.796)
  2 by 2 by 1 MPI processor grid
  128000 atoms
  126720 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 = 89 89 45
Memory usage per processor = 13.2993 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0   0.97027498   0.44484087    20.494523    22.394765    4.6721833 
     100   0.97682955   0.44239968    20.500229    22.407862    4.6527025 
Loop time of 1.14845 on 4 procs for 100 steps with 128000 atoms

Performance: 90277.919 tau/day, 87.074 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.2203     | 0.22207    | 0.22386    |   0.3 | 19.34
Bond    | 0.094861   | 0.095302   | 0.095988   |   0.1 |  8.30
Neigh   | 0.52127    | 0.5216     | 0.52189    |   0.0 | 45.42
Comm    | 0.079585   | 0.082159   | 0.084366   |   0.7 |  7.15
Output  | 0.00013304 | 0.00015306 | 0.00018501 |   0.2 |  0.01
Modify  | 0.18351    | 0.18419    | 0.1856     |   0.2 | 16.04
Other   |            | 0.04298    |            |       |  3.74

Nlocal:    32000 ave 32015 max 31983 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost:    9492 ave 9522 max 9432 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs:    155837 ave 156079 max 155506 min
Histogram: 1 0 0 0 0 1 0 0 1 1

Total # of neighbors = 623349
Ave neighs/atom = 4.86991
Ave special neighs/atom = 1.98
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:01
