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 4.147
Lattice spacing in x,y,z = 4.147 4.147 4.147
region          box block 0 1 0 1 0 1
create_box              1 box
Created orthogonal box = (0 0 0) to (4.147 4.147 4.147)
  1 by 2 by 2 MPI processor grid
create_atoms    1 box
Created 4 atoms
  using lattice units in orthogonal box = (0 0 0) to (4.147 4.147 4.147)
  create_atoms CPU = 0.000 seconds

pair_style      meam/sw/spline
pair_coeff      * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass            * 28.085

variable        cohesive_energy equal pe/atoms
variable        atmVol equal vol/atoms
variable        aLatt equal (4*vol/atoms)^0.3333333333

run                     0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 2 2 2
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/sw/spline, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/sw/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) = 3.746 | 3.746 | 3.746 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -17.15065       0             -17.15065      -53071.74     
Loop time of 3.73975e-06 on 4 procs for 0 steps with 4 atoms

86.9% 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          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 3.74e-06   |            |       |100.00

Nlocal:              1 ave           1 max           1 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:            287 ave         287 max         287 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:             27 ave          27 max          27 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:           54 ave          54 max          54 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0

print           "===================================================="
====================================================
print           "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.28766254199965 eV/atom
print           "Reference cohesive energy:  -4.288 eV/atom"
Reference cohesive energy:  -4.288 eV/atom
print           "Atomic volume               ${atmVol} A^3"
Atomic volume               17.82962113075 A^3
print           "Lattice constant            ${aLatt} A"
Lattice constant            4.14699999941014 A
print           "Reference lattice constant  4.147 A"
Reference lattice constant  4.147 A
print           "===================================================="
====================================================


#dump           1 all custom 1 fcc.dump id type x y z fx fy fz
#run            0


Total wall time: 0:00:00
