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 1 by 1 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) = 5.487 | 5.487 | 5.487 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       89.234288    
      1000   308.63559     -4471.1612      0             -3552.0971      906.33706    
Loop time of 5.39753 on 1 procs for 1000 steps with 1000 atoms

Performance: 32.015 ns/day, 0.750 hours/ns, 185.270 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.0954     | 5.0954     | 5.0954     |   0.0 | 94.40
Neigh   | 0.26201    | 0.26201    | 0.26201    |   0.0 |  4.85
Comm    | 0.020497   | 0.020497   | 0.020497   |   0.0 |  0.38
Output  | 0.00021869 | 0.00021869 | 0.00021869 |   0.0 |  0.00
Modify  | 0.011849   | 0.011849   | 0.011849   |   0.0 |  0.22
Other   |            | 0.007577   |            |       |  0.14

Nlocal:           1000 ave        1000 max        1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5862 ave        5862 max        5862 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         191262 ave      191262 max      191262 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       382524 ave      382524 max      382524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382524
Ave neighs/atom = 382.524
Neighbor list builds = 26
Dangerous builds = 0
Total wall time: 0:00:05
