LAMMPS (22 Dec 2022)
# mixture example

units           real
atom_style      full

pair_style      lj/cut/coul/long 12
pair_modify     mix arithmetic

bond_style      harmonic
angle_style     harmonic
dihedral_style  none
improper_style  none

kspace_style    pppm 1e-5

read_data       data.mixture
Reading data file ...
  orthogonal box = (0 0 0) to (31.351877 31.351877 31.351877)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  3081 atoms
  reading velocities ...
  3081 velocities
  scanning bonds ...
  4 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  reading bonds ...
  2055 bonds
  reading angles ...
  1033 angles
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     4 = max # of 1-2 neighbors
     3 = max # of 1-3 neighbors
     3 = max # of 1-4 neighbors
     4 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.012 seconds

neighbor        2.0 bin
neigh_modify    delay 0 every 1 check yes

# MM dynamics

timestep        0.01

fix		1 all nve

thermo_style    custom step cpu temp ke evdwl ecoul epair emol elong                 pe etotal press

thermo          10
run		20
PPPM initialization ...
  using 12-bit tables for long-range coulomb (../kspace.cpp:342)
  G vector (1/distance) = 0.25751777
  grid = 24 24 24
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0020473396
  estimated relative force accuracy = 6.1655023e-06
  using double precision KISS FFT
  3d grid and FFT values/proc = 29791 13824
Generated 21 of 21 mixed pair_coeff terms from arithmetic mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 14
  ghost atom cutoff = 14
  binsize = 7, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 26.76 | 26.76 | 26.76 Mbytes
   Step          CPU            Temp          KinEng         E_vdwl         E_coul         E_pair         E_mol          E_long         PotEng         TotEng         Press     
         0   0              0              0              2164.0602      35284.412     -12356.063      863.67442     -49804.536     -11492.389     -11492.389     -4362.0189    
        10   0.14354809     0.0049877709   0.0457922      2164.0602      35284.445     -12356.031      863.59574     -49804.536     -11492.435     -11492.389     -4360.2561    
        20   0.28788199     0.019888006    0.1825897      2164.0599      35284.545     -12355.932      863.36047     -49804.537     -11492.572     -11492.389     -4354.9791    
Loop time of 0.2879 on 1 procs for 20 steps with 3081 atoms

Performance: 0.060 ns/day, 399.861 hours/ns, 69.469 timesteps/s, 214.033 katom-step/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.25532    | 0.25532    | 0.25532    |   0.0 | 88.69
Bond    | 0.00081079 | 0.00081079 | 0.00081079 |   0.0 |  0.28
Kspace  | 0.03016    | 0.03016    | 0.03016    |   0.0 | 10.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00095451 | 0.00095451 | 0.00095451 |   0.0 |  0.33
Output  | 4.579e-05  | 4.579e-05  | 4.579e-05  |   0.0 |  0.02
Modify  | 0.00029651 | 0.00029651 | 0.00029651 |   0.0 |  0.10
Other   |            | 0.0003077  |            |       |  0.11

Nlocal:           3081 ave        3081 max        3081 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          17741 ave       17741 max       17741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.77144e+06 ave 1.77144e+06 max 1.77144e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1771437
Ave neighs/atom = 574.95521
Ave special neighs/atom = 2.004544
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
