LAMMPS (3 Nov 2022)
WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:528)
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 = 2.87 2.87 2.87
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 = (-28.7 -28.7 -28.7) to (28.7 28.7 28.7)
  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 = (-28.7 -28.7 -28.7) to (28.7 28.7 28.7)
  create_atoms CPU = 0.001 seconds

mass            1 55.845

pair_style      eam/fs
pair_coeff      * * FeVoter-ChenRecheck.fs Fe
Reading eam/fs potential file FeVoter-ChenRecheck.fs with DATE: 2016-04-04

neighbor        2.0 bin
neigh_modify    every 5 delay 0 check yes

fix             1 all nve

fix             twotemp all ttm/grid 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"

# dump output

#compute         1 all property/grid 10 10 10 id ix iy iz
#dump            1 all grid 100 tmp.dump c_1:grid:data[*] f_twotemp:grid:data
#dump_modify     1 sort 1

#compute         10 all property/grid 10 10 10 id xc yc zc
#fix             ave all ave/grid 10 10 100 10 10 10 f_twotemp:grid:data

#dump            ave all grid 100 tmp.dump.ave #                c_10:grid:data[*] f_ave:grid:data
#dump_modify     ave sort id

#dump            vtk all grid/vtk 100 tmp.dump.*.vtk f_ave:grid:data
#dump_modify     vtk sort id buffer no

# run simulation

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) = 4.843 | 4.843 | 4.843 Mbytes
   Step          Temp          TotEng      f_twotemp[1]   f_twotemp[2] 
         0                     0   -68483.52254530673    371.9188105082186                    0
       100     16.95536995775684   -68446.64765713879    334.7745598327931   0.3602932995006087
       200     27.82619298359641   -68413.48663012494    301.6568409464847   0.2922875754523593
       300     32.28660976355901   -68383.41369945828    271.6030085280586     0.26987388247804
       400     33.33119316198579   -68356.74598240001    244.9747750036311   0.2061586600914003
       500     35.14534756499593   -68332.73504057307    220.9328922343961   0.2800368538794578
       600     39.58922469808521   -68311.03191758461    199.2602622784512   0.2310303196166884
       700     45.34652315787151   -68291.65247941404    179.9297699858464   0.1438135463248855
       800     49.66707856481075   -68274.98092841901    163.2540575286425   0.1600890300738265
       900     52.17692450487317    -68259.8031091165    148.1017576370548   0.1177316234407941
      1000     54.24228199265479   -68245.58589458198    133.8816957314364   0.1314999893461343
Loop time of 2.16917 on 4 procs for 1000 steps with 16000 atoms

Performance: 3.983 ns/day, 6.025 hours/ns, 461.006 timesteps/s, 7.376 Matom-step/s
97.7% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.8638     | 1.8826     | 1.9014     |   1.0 | 86.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057938   | 0.076258   | 0.094755   |   4.8 |  3.52
Output  | 0.00020722 | 0.00022911 | 0.00029186 |   0.0 |  0.01
Modify  | 0.20222    | 0.20238    | 0.20256    |   0.0 |  9.33
Other   |            | 0.007738   |            |       |  0.36

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:           6329 ave        6329 max        6329 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:         224000 ave      227436 max      220450 min
Histogram: 1 0 1 0 0 0 0 1 0 1

Total # of neighbors = 896000
Ave neighs/atom = 56
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:02
