LAMMPS (9 Oct 2020)
  using 1 OpenMP thread(s) per MPI task
# FENE beadspring benchmark

units		lj
atom_style	bond
special_bonds   fene

read_data	data.fene
Reading data file ...
  orthogonal box = (-16.796000 -16.796000 -16.796000) to (16.796000 16.796000 16.796000)
  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
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0.0      1.0      1.0     
  special bond factors coul:  0.0      1.0      1.0     
     2 = max # of 1-2 neighbors
     2 = max # of special neighbors
  special bonds CPU = 0.001 seconds
  read_data CPU = 0.048 seconds

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
WARNING: Communication cutoff 1.52 is shorter than a bond length based estimate of 1.855. This may lead to errors. (src/comm.cpp:667)
Per MPI rank memory allocation (min/avg/max) = 4.779 | 4.780 | 4.780 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 0.179123 on 4 procs for 100 steps with 32000 atoms

Performance: 578819.228 tau/day, 558.275 timesteps/s
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.031898   | 0.032311   | 0.032864   |   0.2 | 18.04
Bond    | 0.01335    | 0.013471   | 0.013588   |   0.1 |  7.52
Neigh   | 0.087105   | 0.087195   | 0.087282   |   0.0 | 48.68
Comm    | 0.010541   | 0.011533   | 0.012463   |   0.7 |  6.44
Output  | 3.8624e-05 | 5.6028e-05 | 0.00010157 |   0.0 |  0.03
Modify  | 0.031766   | 0.03233    | 0.033015   |   0.3 | 18.05
Other   |            | 0.002227   |            |       |  1.24

Nlocal:        8000.00 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:        38940.0 ave       39184 max       38640 min
Histogram: 1 0 0 0 0 1 1 0 0 1

Total # of neighbors = 155760
Ave neighs/atom = 4.8675000
Ave special neighs/atom = 1.9800000
Neighbor list builds = 20
Dangerous builds = 20
Total wall time: 0:00:00
