LAMMPS (4 May 2022)
  using 1 OpenMP thread(s) per MPI task
units           real
atom_style      atomic

read_data       data.spce
Reading data file ...
  orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  1000 atoms
  read_data CPU = 0.001 seconds

pair_style      hybrid/overlay table linear 1200 sw/angle/table

pair_coeff      1 1 table table_CG_CG.txt VOTCA
pair_coeff      * * sw/angle/table spce.sw type

fix             1 all nvt temp 300.0 300.0 200.0

velocity        all create 300 432567 dist uniform mom yes

timestep        2.0

thermo          100
#dump            2 all custom 10 spce_sw.dump id type x y z fx fy fz

run             1000
Neighbor list info ...
  update every 1 steps, delay 10 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
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair table, perpetual, half/full from (2)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
  (2) pair sw/angle/table, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.87 | 3.87 | 3.87 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   300           -4572.9581      0             -3679.6093     -402.23914    
       100   286.5642      -4508.6912      0             -3655.352      -610.63256    
       200   291.59063     -4465.6368      0             -3597.3297     -218.54913    
       300   298.40301     -4460.64        0             -3572.0468      302.96636    
       400   305.99618     -4460.1128      0             -3548.9084     -68.022415    
       500   301.94233     -4440.337       0             -3541.2043      179.36975    
       600   308.95709     -4485.8412      0             -3565.8197     -95.917517    
       700   291.69015     -4489.4465      0             -3620.843      -56.044939    
       800   294.95653     -4496.904       0             -3618.5738      563.3456     
       900   295.50533     -4478.1134      0             -3598.149       89.234292    
      1000   308.63559     -4471.1612      0             -3552.0971      906.33708    
Loop time of 1.57073 on 4 procs for 1000 steps with 1000 atoms

Performance: 110.012 ns/day, 0.218 hours/ns, 636.646 timesteps/s
97.1% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.3064     | 1.3347     | 1.3706     |   2.0 | 84.97
Neigh   | 0.065344   | 0.070299   | 0.07737    |   1.7 |  4.48
Comm    | 0.117      | 0.15297    | 0.18685    |   6.5 |  9.74
Output  | 0.00016937 | 0.00055648 | 0.0017097  |   0.0 |  0.04
Modify  | 0.0073414  | 0.0079027  | 0.0085343  |   0.6 |  0.50
Other   |            | 0.0043     |            |       |  0.27

Nlocal:            250 ave         254 max         247 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Nghost:        3473.25 ave        3490 max        3450 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Neighs:        47815.5 ave       48520 max       47134 min
Histogram: 1 0 1 0 0 0 1 0 0 1
FullNghs:        95631 ave       97203 max       94083 min
Histogram: 1 0 1 0 0 0 1 0 0 1

Total # of neighbors = 382524
Ave neighs/atom = 382.524
Neighbor list builds = 26
Dangerous builds = 0
Total wall time: 0:00:01
