LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units		lj
atom_style	atomic

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 10 0 10 0 10
create_box	1 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 4000 atoms
  Time spent = 0.000413418 secs
mass		* 1.0

velocity	all create 3.0 87287

pair_style	python 2.5
pair_coeff	* * py_pot.LJCutMelt lj

neighbor	0.3 bin
neigh_modify	every 20 delay 0 check no

fix		1 all nve

thermo		50
run		250
Neighbor list info ...
  update every 20 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair python, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.705 | 2.705 | 2.705 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            3   -6.7733681            0   -2.2744931   -3.7033504 
      50    1.6754119   -4.7947589            0   -2.2822693    5.6615925 
     100    1.6503357    -4.756014            0   -2.2811293    5.8050524 
     150    1.6596605   -4.7699432            0   -2.2810749    5.7830138 
     200    1.6371874   -4.7365462            0   -2.2813789    5.9246674 
     250    1.6323462   -4.7292021            0   -2.2812949    5.9762238 
Loop time of 3.21263 on 4 procs for 250 steps with 4000 atoms

Performance: 33617.340 tau/day, 77.818 timesteps/s
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.9309     | 2.9942     | 3.1071     |   3.9 | 93.20
Neigh   | 0.024111   | 0.024518   | 0.024765   |   0.2 |  0.76
Comm    | 0.075799   | 0.1889     | 0.25258    |  15.5 |  5.88
Output  | 0.00018406 | 0.00030106 | 0.00065088 |   0.0 |  0.01
Modify  | 0.0038259  | 0.0038511  | 0.0038726  |   0.0 |  0.12
Other   |            | 0.0009047  |            |       |  0.03

Nlocal:    1000 ave 1010 max 982 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost:    2703.75 ave 2713 max 2689 min
Histogram: 1 0 0 0 0 0 0 2 0 1
Neighs:    37915.5 ave 39239 max 36193 min
Histogram: 1 0 0 0 0 1 1 0 0 1

Total # of neighbors = 151662
Ave neighs/atom = 37.9155
Neighbor list builds = 12
Dangerous builds not checked

write_data      melt.data
write_restart   melt.restart

clear
  using 1 OpenMP thread(s) per MPI task

read_restart    melt.restart
  restoring atom style atomic from restart
  orthogonal box = (0 0 0) to (16.796 16.796 16.796)
  1 by 2 by 2 MPI processor grid
  pair style python stores no restart info
  4000 atoms

pair_style	python 2.5
pair_coeff	* * py_pot.LJCutMelt lj

fix		1 all nve

thermo		50
run		250
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair python, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.829 | 2.83 | 2.83 Mbytes
Step Temp E_pair E_mol TotEng Press 
     250    1.6323462   -4.7292062            0   -2.2812991    5.9762168 
     300    1.6451788   -4.7488091            0   -2.2816578    5.8375485 
     350    1.6171909   -4.7064928            0   -2.2813129    6.0094235 
     400    1.6388136   -4.7387093            0   -2.2811035    5.9331084 
     450    1.6431295   -4.7452215            0   -2.2811435    5.8929898 
     500     1.643316   -4.7454222            0   -2.2810644    5.8454817 
Loop time of 3.16401 on 4 procs for 250 steps with 4000 atoms

Performance: 34133.894 tau/day, 79.014 timesteps/s
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.9254     | 2.9723     | 3.0639     |   3.2 | 93.94
Neigh   | 0.04915    | 0.050266   | 0.050704   |   0.3 |  1.59
Comm    | 0.044051   | 0.13579    | 0.18379    |  15.0 |  4.29
Output  | 0.00016141 | 0.00028008 | 0.00063109 |   0.0 |  0.01
Modify  | 0.0037544  | 0.003895   | 0.0041802  |   0.3 |  0.12
Other   |            | 0.001474   |            |       |  0.05

Nlocal:    1000 ave 1012 max 983 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Nghost:    2699 ave 2706 max 2693 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Neighs:    37930.8 ave 39292 max 36264 min
Histogram: 1 0 0 0 1 0 0 1 0 1

Total # of neighbors = 151723
Ave neighs/atom = 37.9308
Neighbor list builds = 25
Dangerous builds = 25

clear
  using 1 OpenMP thread(s) per MPI task

units		lj
atom_style	atomic

read_data       melt.data
  orthogonal box = (0 0 0) to (16.796 16.796 16.796)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  4000 atoms
  reading velocities ...
  4000 velocities

pair_style	python 2.5
pair_coeff	* * py_pot.LJCutMelt lj

neighbor	0.3 bin
neigh_modify	every 20 delay 0 check no

fix		1 all nve

thermo		50
run		250
Neighbor list info ...
  update every 20 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair python, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.329 | 2.33 | 2.33 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0    1.6323462   -4.7292062            0   -2.2812991    5.9762168 
      50    1.6450626   -4.7488948            0   -2.2819177    5.8370409 
     100    1.6169004   -4.7066969            0   -2.2819526    6.0082546 
     150    1.6384234   -4.7389689            0   -2.2819482    5.9315273 
     200    1.6428814   -4.7460743            0   -2.2823683    5.8888228 
     250    1.6432631   -4.7466603            0   -2.2823818    5.8398819 
Loop time of 3.16461 on 4 procs for 250 steps with 4000 atoms

Performance: 34127.383 tau/day, 78.999 timesteps/s
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.9135     | 2.9842     | 3.0594     |   3.1 | 94.30
Neigh   | 0.024132   | 0.024319   | 0.024553   |   0.1 |  0.77
Comm    | 0.075955   | 0.15106    | 0.22174    |  13.9 |  4.77
Output  | 0.00016856 | 0.00028443 | 0.00062919 |   0.0 |  0.01
Modify  | 0.0037944  | 0.0038335  | 0.0038977  |   0.1 |  0.12
Other   |            | 0.0008717  |            |       |  0.03

Nlocal:    1000 ave 1013 max 989 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Nghost:    2695.5 ave 2706 max 2682 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs:    37927.2 ave 39002 max 36400 min
Histogram: 1 0 0 0 1 0 0 0 0 2

Total # of neighbors = 151709
Ave neighs/atom = 37.9273
Neighbor list builds = 12
Dangerous builds not checked

shell rm melt.data melt.restart
Total wall time: 0:00:09
