LAMMPS (29 Jun 2012)
# FENE beadspring benchmark

units		lj
atom_style	bond
special_bonds   fene

read_data	data.fene
  1 = max bonds/atom
  orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
  1 by 1 by 1 MPI processor grid
  32000 atoms
  32000 velocities
  31680 bonds
  2 = max # of 1-2 neighbors
  2 = max # of special neighbors

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
Memory usage per processor = 11.5156 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 0.916534 on 1 procs for 100 steps with 32000 atoms

Pair  time (%) = 0.200358 (21.8604)
Bond  time (%) = 0.0873125 (9.52637)
Neigh time (%) = 0.367993 (40.1505)
Comm  time (%) = 0.0293641 (3.20382)
Outpt time (%) = 0.000102043 (0.0111336)
Other time (%) = 0.231404 (25.2478)

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 = 20
Dangerous builds = 20
