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

# generate tabulated potential from python variant
pair_write      1 1 2000 rsq 0.01 2.5 lj_1_1.table LJ
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

pair_style      table linear 2000
pair_coeff      1 1 lj_1_1.table LJ
WARNING: 2 of 2000 force values in table are inconsistent with -dE/dr.
  Should only be flagged at inflection points (../pair_table.cpp:476)

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 table, 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   -6.7733629            0   -2.2744879   -3.7032813 
      50    1.6758731   -4.7953067            0   -2.2821255    5.6706553 
     100    1.6458118   -4.7490281            0   -2.2809276    5.8697466 
     150     1.632425   -4.7284533            0   -2.2804279    5.9595684 
     200    1.6631578   -4.7749889            0   -2.2808759    5.7365839 
     250    1.6277062   -4.7224727            0   -2.2815238    5.9572913 
Loop time of 0.996739 on 1 procs for 250 steps with 4000 atoms

Performance: 108353.298 tau/day, 250.818 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.87985    | 0.87985    | 0.87985    |   0.0 | 88.27
Neigh   | 0.08799    | 0.08799    | 0.08799    |   0.0 |  8.83
Comm    | 0.012301   | 0.012301   | 0.012301   |   0.0 |  1.23
Output  | 0.00013161 | 0.00013161 | 0.00013161 |   0.0 |  0.01
Modify  | 0.013656   | 0.013656   | 0.013656   |   0.0 |  1.37
Other   |            | 0.002808   |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5500 ave 5500 max 5500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151496 ave 151496 max 151496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151496
Ave neighs/atom = 37.874
Neighbor list builds = 12
Dangerous builds not checked

shell rm lj_1_1.table

Total wall time: 0:00:01
