LAMMPS (4 May 2017)
  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 1 by 1 MPI processor grid
create_atoms	1 box
Created 4000 atoms
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) = 3.184 | 3.184 | 3.184 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            3   -6.7733681            0   -2.2744931   -3.7033504 
      50    1.6758903   -4.7955425            0   -2.2823355     5.670064 
     100    1.6458363   -4.7492704            0   -2.2811332    5.8691042 
     150    1.6324555   -4.7286791            0    -2.280608    5.9589514 
     200    1.6630725   -4.7750988            0   -2.2811136    5.7364886 
     250    1.6275257   -4.7224992            0    -2.281821    5.9567365 
Loop time of 20.9283 on 1 procs for 250 steps with 4000 atoms

Performance: 5160.475 tau/day, 11.946 timesteps/s
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.809     | 20.809     | 20.809     |   0.0 | 99.43
Neigh   | 0.088638   | 0.088638   | 0.088638   |   0.0 |  0.42
Comm    | 0.013424   | 0.013424   | 0.013424   |   0.0 |  0.06
Output  | 0.0002737  | 0.0002737  | 0.0002737  |   0.0 |  0.00
Modify  | 0.014334   | 0.014334   | 0.014334   |   0.0 |  0.07
Other   |            | 0.003089   |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5499 ave 5499 max 5499 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151513 ave 151513 max 151513 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151513
Ave neighs/atom = 37.8783
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
  orthogonal box = (0 0 0) to (16.796 16.796 16.796)
  1 by 1 by 1 MPI processor grid
  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) = 3.36 | 3.36 | 3.36 Mbytes
Step Temp E_pair E_mol TotEng Press 
     250    1.6275257   -4.7224992            0    -2.281821    5.9567365 
     300     1.645592   -4.7496711            0   -2.2819002    5.8734193 
     350    1.6514972   -4.7580756            0   -2.2814491     5.810167 
     400    1.6540555   -4.7622999            0    -2.281837    5.8200413 
     450    1.6264734   -4.7200865            0   -2.2809863    5.9546991 
     500    1.6366891   -4.7350979            0   -2.2806781    5.9369284 
Loop time of 21.1422 on 1 procs for 250 steps with 4000 atoms

Performance: 5108.279 tau/day, 11.825 timesteps/s
98.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.925     | 20.925     | 20.925     |   0.0 | 98.97
Neigh   | 0.18452    | 0.18452    | 0.18452    |   0.0 |  0.87
Comm    | 0.014836   | 0.014836   | 0.014836   |   0.0 |  0.07
Output  | 0.00027108 | 0.00027108 | 0.00027108 |   0.0 |  0.00
Modify  | 0.01366    | 0.01366    | 0.01366    |   0.0 |  0.06
Other   |            | 0.004355   |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5472 ave 5472 max 5472 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151513 ave 151513 max 151513 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151513
Ave neighs/atom = 37.8783
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 1 by 1 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) = 2.86 | 2.86 | 2.86 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0    1.6275257   -4.7224992            0    -2.281821    5.9567365 
      50    1.6454666   -4.7497515            0   -2.2821686    5.8729175 
     100    1.6512008   -4.7582693            0   -2.2820874    5.8090548 
     150    1.6537193   -4.7627023            0   -2.2827434    5.8177704 
     200    1.6258731   -4.7205017            0   -2.2823017     5.952511 
     250    1.6370862   -4.7373176            0   -2.2823022     5.925807 
Loop time of 21.1026 on 1 procs for 250 steps with 4000 atoms

Performance: 5117.845 tau/day, 11.847 timesteps/s
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.984     | 20.984     | 20.984     |   0.0 | 99.44
Neigh   | 0.088639   | 0.088639   | 0.088639   |   0.0 |  0.42
Comm    | 0.012881   | 0.012881   | 0.012881   |   0.0 |  0.06
Output  | 0.00028563 | 0.00028563 | 0.00028563 |   0.0 |  0.00
Modify  | 0.013523   | 0.013523   | 0.013523   |   0.0 |  0.06
Other   |            | 0.003033   |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5487 ave 5487 max 5487 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151490 ave 151490 max 151490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151490
Ave neighs/atom = 37.8725
Neighbor list builds = 12
Dangerous builds not checked

shell rm melt.data melt.restart
Total wall time: 0:01:05
