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

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	2 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 = 0.000420809 secs
mass		* 1.0
region          half block -0.1 4.9 0 10 0 10
set region half type 2
  2000 settings made for type

velocity	all create 3.0 87287

pair_style	hybrid lj/cut 2.5 python 2.5
pair_coeff	* * python py_pot.LJCutMelt lj NULL
pair_coeff      * 2 lj/cut 1.0 1.0

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
  3 neighbor lists, perpetual/occasional/extra = 3 0 0
  (1) pair lj/cut, perpetual, skip from (3)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (2) pair python, perpetual, skip from (3)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (3) neighbor class addition, 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) = 3.968 | 3.968 | 3.968 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 1.53377 on 4 procs for 250 steps with 4000 atoms

Performance: 70414.718 tau/day, 162.997 timesteps/s
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.3644     | 1.406      | 1.4448     |   3.2 | 91.67
Neigh   | 0.027066   | 0.027591   | 0.028437   |   0.3 |  1.80
Comm    | 0.055296   | 0.095109   | 0.13733    |  12.4 |  6.20
Output  | 0.00022817 | 0.00030088 | 0.00042033 |   0.0 |  0.02
Modify  | 0.0037878  | 0.0038549  | 0.0040336  |   0.2 |  0.25
Other   |            | 0.0008861  |            |       |  0.06

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:    21469.8 ave 22167 max 20546 min
Histogram: 1 0 0 0 0 1 1 0 0 1

Total # of neighbors = 85879
Ave neighs/atom = 21.4698
Neighbor list builds = 12
Dangerous builds not checked

write_data      hybrid.data
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
  3 neighbor lists, perpetual/occasional/extra = 3 0 0
  (1) pair lj/cut, perpetual, skip from (3)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (2) pair python, perpetual, skip from (3)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (3) neighbor class addition, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
write_restart   hybrid.restart
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
  3 neighbor lists, perpetual/occasional/extra = 3 0 0
  (1) pair lj/cut, perpetual, skip from (3)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (2) pair python, perpetual, skip from (3)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (3) neighbor class addition, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard

clear
  using 1 OpenMP thread(s) per MPI task

read_restart    hybrid.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
  restoring pair style hybrid from restart
  4000 atoms

pair_style	hybrid lj/cut 2.5 python 2.5
pair_coeff	* * python py_pot.LJCutMelt lj NULL
pair_coeff      * 2 lj/cut 1.0 1.0

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
  3 neighbor lists, perpetual/occasional/extra = 3 0 0
  (1) pair lj/cut, perpetual, skip from (3)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (2) pair python, perpetual, skip from (3)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (3) neighbor class addition, 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) = 3.626 | 3.626 | 3.626 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 1.51785 on 4 procs for 250 steps with 4000 atoms

Performance: 71153.411 tau/day, 164.707 timesteps/s
98.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.2893     | 1.3741     | 1.416      |   4.2 | 90.53
Neigh   | 0.055474   | 0.056676   | 0.057363   |   0.3 |  3.73
Comm    | 0.039187   | 0.081666   | 0.16742    |  17.6 |  5.38
Output  | 0.00014877 | 0.0002687  | 0.00061893 |   0.0 |  0.02
Modify  | 0.003741   | 0.0037862  | 0.0038075  |   0.0 |  0.25
Other   |            | 0.001315   |            |       |  0.09

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:    21802 ave 22700 max 21236 min
Histogram: 1 1 0 1 0 0 0 0 0 1

Total # of neighbors = 87208
Ave neighs/atom = 21.802
Neighbor list builds = 25
Dangerous builds = 25

clear
  using 1 OpenMP thread(s) per MPI task

units		lj
atom_style	atomic

read_data       hybrid.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	hybrid lj/cut 2.5 python 2.5
pair_coeff	* * python py_pot.LJCutMelt lj NULL
pair_coeff      * 2 lj/cut 1.0 1.0

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
  3 neighbor lists, perpetual/occasional/extra = 3 0 0
  (1) pair lj/cut, perpetual, skip from (3)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (2) pair python, perpetual, skip from (3)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (3) neighbor class addition, 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) = 3.126 | 3.126 | 3.126 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 1.53622 on 4 procs for 250 steps with 4000 atoms

Performance: 70302.534 tau/day, 162.737 timesteps/s
97.6% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.2893     | 1.3875     | 1.4506     |   5.1 | 90.32
Neigh   | 0.026512   | 0.02714    | 0.027651   |   0.2 |  1.77
Comm    | 0.053684   | 0.11665    | 0.21515    |  17.6 |  7.59
Output  | 0.00017214 | 0.00029582 | 0.0006547  |   0.0 |  0.02
Modify  | 0.0037682  | 0.0037964  | 0.0038147  |   0.0 |  0.25
Other   |            | 0.0008581  |            |       |  0.06

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:    21792 ave 22490 max 21457 min
Histogram: 2 0 1 0 0 0 0 0 0 1

Total # of neighbors = 87168
Ave neighs/atom = 21.792
Neighbor list builds = 12
Dangerous builds not checked

shell rm hybrid.data hybrid.restart
Total wall time: 0:00:04
