LAMMPS (7 Jul 2009)
# FENE beadspring benchmark

units		lj
atom_style	bond
special_bonds   fene

read_data	data.chain
  1 = max bonds/atom
  orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
  1 by 2 by 2 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	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
Memory usage per processor = 3.56846 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0   0.97029772   0.44484087    20.494523    22.394765    4.6721833 
     100   0.96717514    0.4422441    20.503712    22.396674    4.6686541 
Loop time of 0.512345 on 4 procs for 100 steps with 32000 atoms

Pair  time (%) = 0.086697 (16.9216)
Bond  time (%) = 0.0585724 (11.4322)
Neigh time (%) = 0.164889 (32.1832)
Comm  time (%) = 0.0972116 (18.9739)
Outpt time (%) = 0.000659764 (0.128773)
Other time (%) = 0.104315 (20.3603)

Nlocal:    8000 ave 8024 max 7973 min
Histogram: 1 0 0 1 0 0 0 1 0 1
Nghost:    4169 ave 4212 max 4141 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Neighs:    38936.2 ave 39212 max 38690 min
Histogram: 1 0 0 1 0 1 0 0 0 1

Total # of neighbors = 155745
Ave neighs/atom = 4.86703
Ave special neighs/atom = 1.98
Neighbor list builds = 25
Dangerous builds = 0
