LAMMPS (14 Aug 2013)
# 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 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	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 = 4.85536 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 0.272427 on 4 procs for 100 steps with 32000 atoms

Pair  time (%) = 0.0509947 (18.7187)
Bond  time (%) = 0.0227102 (8.33625)
Neigh time (%) = 0.116272 (42.6802)
Comm  time (%) = 0.0213055 (7.82062)
Outpt time (%) = 7.23004e-05 (0.0265394)
Other time (%) = 0.0610721 (22.4178)

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
