lammpstutorials-inputs/tutorial1/initial.log at main · lammpstutorials/lammpstutorials-inputs

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  using 8 OpenMP thread(s) per MPI task
using multi-threaded neighbor list subroutines
Created orthogonal box = (-20 -20 -20) to (20 20 20)
  1 by 1 by 1 MPI processor grid
Created 1500 atoms
  using lattice units in orthogonal box = (-20 -20 -20) to (20 20 20)
  create_atoms CPU = 0.063 seconds
Created 100 atoms
  using lattice units in orthogonal box = (-20 -20 -20) to (20 20 20)
  create_atoms CPU = 0.008 seconds
Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.3
  ghost atom cutoff = 4.3
  binsize = 2.15, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut/omp, perpetual
      attributes: half, newton on, omp
      pair build: half/bin/newton/atomonly/omp
      stencil: half/bin/3d
      bin: standard
Setting up cg style minimization ...
  Unit style    : lj
  Current step  : 0
Per MPI rank memory allocation (min/avg/max) = 10.46 | 10.46 | 10.46 Mbytes
   Step         TotEng         Press     
Loop time of 0.816267 on 8 procs for 1000 steps with 1600 atoms
871.7% CPU use with 1 MPI tasks x 8 OpenMP threads
Minimization stats:
  Stopping criterion = max iterations
  Energy initial, next-to-last, final = 
  Force two-norm initial, final = 7.9345356e+10 20.90993
  Force max component initial, final = 5.4329265e+10 6.8505031
  Final line search alpha, max atom move = 0.010633864 0.072847316
  Iterations, force evaluations = 1000 1965
MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.28432    | 0.28432    | 0.28432    |   0.0 | 34.83
Neigh   | 0.17328    | 0.17328    | 0.17328    |   0.0 | 21.23
Comm    | 0.097865   | 0.097865   | 0.097865   |   0.0 | 11.99
Output  | 0.0033875  | 0.0033875  | 0.0033875  |   0.0 |  0.42
Modify  | 0.088303   | 0.088303   | 0.088303   |   0.0 | 10.82
Nlocal:           1600 ave        1600 max        1600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1243 ave        1243 max        1243 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           7874 ave        7874 max        7874 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7874
Ave neighs/atom = 4.92125
Neighbor list builds = 364
Dangerous builds = 0
WARNING: Detected non-ASCII characters in input. Will try to continue by replacing with ASCII equivalents where known. (src/input.cpp:478)
Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 1000
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 9.332 | 9.332 | 9.332 Mbytes
   Step          Temp          TotEng         PotEng         KinEng         Press     
Loop time of 99.2628 on 8 procs for 15000 steps with 1600 atoms
Performance: 65281.249 tau/day, 151.114 timesteps/s, 241.782 katom-step/s
257.9% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.4023     | 1.4023     | 1.4023     |   0.0 |  1.41
Neigh   | 1.0637     | 1.0637     | 1.0637     |   0.0 |  1.07
Comm    | 0.65506    | 0.65506    | 0.65506    |   0.0 |  0.66
Output  | 90.033     | 90.033     | 90.033     |   0.0 | 90.70
Modify  | 5.863      | 5.863      | 5.863      |   0.0 |  5.91
Nlocal:           1600 ave        1600 max        1600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1195 ave        1195 max        1195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           6847 ave        6847 max        6847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6847
Ave neighs/atom = 4.279375
Neighbor list builds = 1867
Dangerous builds = 0
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