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 2 by 2 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 = 4.85535 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0   0.97029772   0.44484087    20.494523    22.394765    4.6721833 
     100    0.9736748   0.44378481    20.502389     22.40664    4.7809557 
Loop time of 0.242779 on 4 procs for 100 steps with 32000 atoms

Pair  time (%) = 0.0495595 (20.4134)
Bond  time (%) = 0.0221654 (9.12986)
Neigh time (%) = 0.0930593 (38.3309)
Comm  time (%) = 0.019502 (8.03285)
Outpt time (%) = 5.23329e-05 (0.0215558)
Other time (%) = 0.0584403 (24.0714)

Nlocal:    8000 ave 8023 max 7978 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Nghost:    4158.75 ave 4175 max 4145 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Neighs:    38940 ave 39184 max 38640 min
Histogram: 1 0 0 0 0 1 1 0 0 1

Total # of neighbors = 155760
Ave neighs/atom = 4.8675
Ave special neighs/atom = 1.98
Neighbor list builds = 20
Dangerous builds = 20