LAMMPS (10 Feb 2021)
# 3d Lennard-Jones melt
#
# This example requires that the example models provided with
# the kim-api package are installed.  see the `./lib/kim/README` or
# `./lib/kim/Install.py` files for details on how to install these
# example models.
#

variable     x index 1
variable     y index 1
variable     z index 1

variable     xx equal 20*$x
variable     xx equal 20*1
variable     yy equal 20*$y
variable     yy equal 20*1
variable     zz equal 20*$z
variable     zz equal 20*1

kim          init LennardJones_Ar real
#=== BEGIN kim init ==========================================
units real
neighbor 2.0 bin   # Angstroms
timestep 1.0       # femtoseconds

This model has No mutable parameters.
#=== END kim init ============================================


lattice      fcc 4.4300
Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000
region       box block 0 ${xx} 0 ${yy} 0 ${zz}
region       box block 0 20 0 ${yy} 0 ${zz}
region       box block 0 20 0 20 0 ${zz}
region       box block 0 20 0 20 0 20
create_box   1 box
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000)
  1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 32000 atoms
  create_atoms CPU = 0.003 seconds

kim          interactions Ar
#=== BEGIN kim interactions ==================================
pair_style kim LennardJones_Ar
WARNING: KIM Model does not provide 'partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1153)
WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1159)
pair_coeff * * Ar
#=== END kim interactions ====================================


mass         1 39.95
velocity     all create 200.0 232345 loop geom

neighbor     0.3 bin
neigh_modify delay 0 every 1 check yes

fix          1 all nve
#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0

run          100

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.45
  ghost atom cutoff = 8.45
  binsize = 4.225, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.450000000000001
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          200    145069.63            0    164146.22    128015.94 
     100    95.179703    154939.42            0    164017.94    131602.75 
Loop time of 2.85673 on 1 procs for 100 steps with 32000 atoms

Performance: 3.024 ns/day, 7.935 hours/ns, 35.005 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.4805     | 2.4805     | 2.4805     |   0.0 | 86.83
Neigh   | 0.32948    | 0.32948    | 0.32948    |   0.0 | 11.53
Comm    | 0.012038   | 0.012038   | 0.012038   |   0.0 |  0.42
Output  | 7.4e-05    | 7.4e-05    | 7.4e-05    |   0.0 |  0.00
Modify  | 0.023745   | 0.023745   | 0.023745   |   0.0 |  0.83
Other   |            | 0.01084    |            |       |  0.38

Nlocal:        32000.0 ave       32000 max       32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        19911.0 ave       19911 max       19911 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4253750
Ave neighs/atom = 132.92969
Neighbor list builds = 3
Dangerous builds = 0
Total wall time: 0:00:02
