LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units           lj
atom_style      atomic
processors      * 1 1

variable        factor index 1.0

lattice         fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region          box block 0 10 0 10 0 10
create_box      3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  2 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  create_atoms CPU = 0.001 seconds
mass            * 1.0

region          long block 3 6 0 10 0 10
set             region long type 2
Setting atom values ...
  1400 settings made for type

velocity        all create 1.0 87287

pair_style      lj/cut 2.5
pair_coeff      * * 1.0 1.0 2.5
pair_coeff      * 2 1.0 1.0 5.0

neighbor        0.3 bin
neigh_modify    every 2 delay 4 check yes

group           fast type 1
2600 atoms in group fast
group           slow type 2
1400 atoms in group slow
balance         1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow ${factor} # out weighted.txt
balance         1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow 1.0 
Balancing ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 2 steps, delay = 4 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
 rebalancing time: 0.001 seconds
  iteration count = 1
  group weights: fast=1 slow=1
  initial/final maximal load/proc = 2000 2000
  initial/final imbalance factor  = 1 1
  x cuts: 0 0.5 1
  y cuts: 0 1
  z cuts: 0 1
fix             0 all balance 10 1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow ${factor}
fix             0 all balance 10 1.0 shift x 5 1.1                 weight group 2 fast 1.0 slow 1.0

fix             1 all nve

#dump           id all atom 50 dump.melt

#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    2 pad 3

#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    3 pad 3

thermo          50
run             250
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.434 | 4.625 | 4.816 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
         0   1             -6.9453205      0             -5.4456955     -5.6812358      4738.2137    
        50   0.49578514    -6.1929216      0             -5.4494298     -1.6668039      4738.2137    
       100   0.53275389    -6.2475932      0             -5.4486622     -1.9063885      4738.2137    
       150   0.53316457    -6.2483202      0             -5.4487733     -1.9476162      4738.2137    
       200   0.536665      -6.2530113      0             -5.448215      -1.933468       4738.2137    
       250   0.55006273    -6.27163        0             -5.4467422     -2.0438847      4738.2137    
Loop time of 0.925475 on 2 procs for 250 steps with 4000 atoms

Performance: 116696.804 tau/day, 270.131 timesteps/s, 1.081 Matom-step/s
99.3% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.49759    | 0.59065    | 0.68371    |  12.1 | 63.82
Neigh   | 0.20391    | 0.21106    | 0.21821    |   1.6 | 22.81
Comm    | 0.016226   | 0.11642    | 0.21661    |  29.4 | 12.58
Output  | 0.00014767 | 0.00016136 | 0.00017504 |   0.0 |  0.02
Modify  | 0.0049562  | 0.0049875  | 0.0050188  |   0.0 |  0.54
Other   |            | 0.002194   |            |       |  0.24

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost:          10441 ave       10457 max       10425 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:         298332 ave      349156 max      247508 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 596664
Ave neighs/atom = 149.166
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:00
