LAMMPS (30 Jul 2021)
units           metal
atom_style      atomic
boundary        p p p

variable        latc  equal 2.87
lattice         bcc ${latc}
lattice         bcc 2.87
Lattice spacing in x,y,z = 2.8700000 2.8700000 2.8700000
variable 	xmax equal   10.0
variable 	xmin equal  -10.0
variable 	ymax equal   10.0
variable 	ymin equal  -10.0
variable 	zmax equal   10.0
variable 	zmin equal  -10.0

region 		sim_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax}                 units lattice
region 		sim_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax}                 units lattice
region 		sim_box block -10 10 ${ymin} ${ymax} ${zmin} ${zmax}                 units lattice
region 		sim_box block -10 10 -10 ${ymax} ${zmin} ${zmax}                 units lattice
region 		sim_box block -10 10 -10 10 ${zmin} ${zmax}                 units lattice
region 		sim_box block -10 10 -10 10 -10 ${zmax}                 units lattice
region 		sim_box block -10 10 -10 10 -10 10                 units lattice
create_box 	1 sim_box
Created orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000)
  1 by 2 by 2 MPI processor grid
region 		atom_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax}                 units lattice
region 		atom_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax}                 units lattice
region 		atom_box block -10 10 ${ymin} ${ymax} ${zmin} ${zmax}                 units lattice
region 		atom_box block -10 10 -10 ${ymax} ${zmin} ${zmax}                 units lattice
region 		atom_box block -10 10 -10 10 ${zmin} ${zmax}                 units lattice
region 		atom_box block -10 10 -10 10 -10 ${zmax}                 units lattice
region 		atom_box block -10 10 -10 10 -10 10                 units lattice
create_atoms 	1 region atom_box
Created 16000 atoms
  using lattice units in orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000)
  create_atoms CPU = 0.002 seconds

mass            1 55.845

include		pot_iron.mod
pair_style      eam/fs
pair_coeff      * * FeVoter-ChenRecheck.fs Fe

neighbor        2.0 bin
neigh_modify    every 5 delay 0 check yes

fix             1 all nve

fix             twotemp all ttm 342785 1.2470e-5 0.087614                 0.005365 29.5917 47.5679 58.4613 10 10 10 set 1800.0

compute         pe all pe/atom
compute         ke all ke/atom

timestep        0.0001
thermo          100

thermo_style    custom step temp etotal f_twotemp[1] f_twotemp[2]
                thermo_modify format float "%20.16g"

run             1000
Neighbor list info ...
  update every 5 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.524
  ghost atom cutoff = 6.524
  binsize = 3.262, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eam/fs, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.845 | 4.845 | 4.845 Mbytes
Step Temp TotEng f_twotemp[1] f_twotemp[2] 
       0                    0   -68483.52254530673    371.9188105082105                    0 
     100    16.95536995775683   -68446.64765713879    334.7745598327934   0.3602932995006091 
     200    27.82619298359641   -68413.48663012494    301.6568409464845   0.2922875754523596 
     300      32.286609763559   -68383.41369945828    271.6030085280584   0.2698738824780399 
     400    33.33119316198579   -68356.74598240001    244.9747750036312   0.2061586600914007 
     500    35.14534756499593   -68332.73504057307    220.9328922343961   0.2800368538794571 
     600    39.58922469808519   -68311.03191758461    199.2602622784512    0.231030319616688 
     700    45.34652315787152   -68291.65247941406    179.9297699858465   0.1438135463248857 
     800    49.66707856481077   -68274.98092841901    163.2540575286428   0.1600890300738259 
     900    52.17692450487316    -68259.8031091165    148.1017576370546   0.1177316234407944 
    1000    54.24228199265477   -68245.58589458199    133.8816957314364   0.1314999893461338 
Loop time of 5.03135 on 4 procs for 1000 steps with 16000 atoms

Performance: 1.717 ns/day, 13.976 hours/ns, 198.754 timesteps/s
98.8% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.1173     | 4.2634     | 4.3858     |   5.4 | 84.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2218     | 0.34547    | 0.49422    |  19.4 |  6.87
Output  | 0.00031185 | 0.00036952 | 0.00044986 |   0.0 |  0.01
Modify  | 0.39294    | 0.39605    | 0.39877    |   0.4 |  7.87
Other   |            | 0.02604    |            |       |  0.52

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:        6329.00 ave        6329 max        6329 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:        224000.0 ave      227436 max      220450 min
Histogram: 1 0 1 0 0 0 0 1 0 1

Total # of neighbors = 896000
Ave neighs/atom = 56.000000
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:05
