LAMMPS (16 Mar 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
  using 1 OpenMP thread(s) per MPI task
# FENE beadspring benchmark

units		lj
atom_style	bond
special_bonds   fene

read_data	data.fene
  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    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
Neighbor list info ...
  update every 1 steps, delay 5 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
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.605 | 4.605 | 4.606 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 0.184782 on 4 procs for 100 steps with 32000 atoms

Performance: 561093.346 tau/day, 541.178 timesteps/s
98.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.033747   | 0.034391   | 0.035036   |   0.3 | 18.61
Bond    | 0.012475   | 0.012579   | 0.012812   |   0.1 |  6.81
Neigh   | 0.083916   | 0.083953   | 0.084022   |   0.0 | 45.43
Comm    | 0.012409   | 0.01363    | 0.014534   |   0.7 |  7.38
Output  | 4.1246e-05 | 5.9545e-05 | 0.00010443 |   0.0 |  0.03
Modify  | 0.036675   | 0.037876   | 0.038357   |   0.4 | 20.50
Other   |            | 0.002294   |            |       |  1.24

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
Total wall time: 0:00:00
