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 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

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 = 4.14663 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0   0.97029772   0.44484087    20.494523    22.394765    4.6721833 
     100   0.97145835   0.43803883    20.502691    22.397872     4.626988 
Loop time of 0.269205 on 4 procs for 100 steps with 32000 atoms

Performance: 385133.446 tau/day, 371.464 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.049383   | 0.049756   | 0.049988   |   0.1 | 18.48
Bond    | 0.022701   | 0.022813   | 0.022872   |   0.0 |  8.47
Neigh   | 0.11982    | 0.12002    | 0.12018    |   0.0 | 44.58
Comm    | 0.020274   | 0.021077   | 0.022348   |   0.5 |  7.83
Output  | 5.3167e-05 | 5.6148e-05 | 6.3181e-05 |   0.1 |  0.02
Modify  | 0.046276   | 0.046809   | 0.047016   |   0.1 | 17.39
Other   |            | 0.008669   |            |       |  3.22

Nlocal:    8000 ave 8030 max 7974 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Nghost:    4177 ave 4191 max 4160 min
Histogram: 1 0 0 0 1 0 0 1 0 1
Neighs:    38995.8 ave 39169 max 38852 min
Histogram: 1 0 0 1 1 0 0 0 0 1

Total # of neighbors = 155983
Ave neighs/atom = 4.87447
Ave special neighs/atom = 1.98
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:00
