LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# Si fcc phase

units           metal
boundary        p p p

atom_style      atomic
lattice         fcc 3.98
Lattice spacing in x,y,z = 3.98 3.98 3.98
region          box block 0 5 0 5 0 5
create_box              1 box
Created orthogonal box = (0 0 0) to (19.9 19.9 19.9)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 500 atoms
  using lattice units in orthogonal box = (0 0 0) to (19.9 19.9 19.9)
  create_atoms CPU = 0.000 seconds

pair_style      meam/spline
pair_coeff      * * Si_1.meam.spline Si
Reading meam/spline potential file Si_1.meam.spline with DATE: 2012-02-01
mass            * 28.085

velocity        all create 500.0 44226611

fix             1 all nvt temp 500.0 500.0 1.0

thermo          50
run             500
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 7 7 7
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/spline, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/spline, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 3.902 | 3.902 | 3.902 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   500           -1847.729       0             -1815.4786      1813162.7    
        50   1934.0932     -1940.8016      0             -1816.051      -48657.676    
       100   2570.1286     -1984.8725      0             -1819.0971      8002.4248    
       150   2566.7917     -1990.2724      0             -1824.7123      16819.447    
       200   2555.1319     -1995.2233      0             -1830.4152      5891.5313    
       250   2487.2881     -1995.8302      0             -1835.3981     -4339.7172    
       300   2381.4836     -1994.2492      0             -1840.6415      16508.04     
       350   2330.8663     -1996.6588      0             -1846.3161      24194.447    
       400   2212.6035     -1994.9278      0             -1852.2131     -9856.3709    
       450   2257.7531     -2003.8187      0             -1858.1918     -8029.6019    
       500   2211.4385     -2006.9846      0             -1864.345       4152.4867    
Loop time of 3.06076 on 1 procs for 500 steps with 500 atoms

Performance: 14.114 ns/day, 1.700 hours/ns, 163.358 timesteps/s, 81.679 katom-step/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.03       | 3.03       | 3.03       |   0.0 | 99.00
Neigh   | 0.020755   | 0.020755   | 0.020755   |   0.0 |  0.68
Comm    | 0.0045293  | 0.0045293  | 0.0045293  |   0.0 |  0.15
Output  | 0.00020334 | 0.00020334 | 0.00020334 |   0.0 |  0.01
Modify  | 0.0038919  | 0.0038919  | 0.0038919  |   0.0 |  0.13
Other   |            | 0.001352   |            |       |  0.04

Nlocal:            500 ave         500 max         500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1767 ave        1767 max        1767 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          18059 ave       18059 max       18059 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        36118 ave       36118 max       36118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 36118
Ave neighs/atom = 72.236
Neighbor list builds = 14
Dangerous builds = 0

Total wall time: 0:00:03
