LAMMPS (15 Sep 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

# create pickle of unified model

python create_pickle here """
import lammps
import lammps.mliap
from lammps.mliap.mliap_unified_lj import MLIAPUnifiedLJ
def create_pickle():
    unified = MLIAPUnifiedLJ(["Ar"])
    unified.pickle('mliap_unified_lj_Ar.pkl')
"""
python create_pickle invoke

# 3d Lennard-Jones melt

units           lj
atom_style      atomic

lattice         fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region          box block 0 10 0 10 0 10
create_box      1 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  1 by 2 by 2 MPI processor grid
create_atoms    1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  create_atoms CPU = 0.000 seconds
mass            1 1.0

velocity        all create 3.0 87287 loop geom

pair_style      mliap unified mliap_unified_lj_Ar.pkl 0
pair_coeff      * * Ar

neighbor        0.3 bin
neigh_modify    every 20 delay 0 check no

fix             1 all nve

#dump           id all atom 50 dump.melt

#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    2 pad 3

#dump           3 all movie 1 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    3 pad 3

#dump 4 all custom 1 forces.xyz fx fy fz

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 mliap, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.774 | 5.774 | 5.774 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   3             -6.7733681      0             -2.2744931     -3.7033504    
        50   1.6842865     -4.8082494      0             -2.2824513      5.5666131    
       100   1.6712577     -4.7875609      0             -2.281301       5.6613913    
       150   1.6444751     -4.7471034      0             -2.2810074      5.8614211    
       200   1.6471542     -4.7509053      0             -2.2807916      5.8805431    
       250   1.6645597     -4.7774327      0             -2.2812174      5.7526089    
Loop time of 1.18059 on 4 procs for 250 steps with 4000 atoms

Performance: 91479.359 tau/day, 211.758 timesteps/s
78.3% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.0795     | 1.1007     | 1.1197     |   1.7 | 93.23
Neigh   | 0.035618   | 0.03627    | 0.037413   |   0.4 |  3.07
Comm    | 0.019611   | 0.038646   | 0.060389   |   9.4 |  3.27
Output  | 0.00013034 | 0.0001421  | 0.00017083 |   0.0 |  0.01
Modify  | 0.0037233  | 0.0037641  | 0.0038121  |   0.1 |  0.32
Other   |            | 0.001086   |            |       |  0.09

Nlocal:           1000 ave        1008 max         987 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost:        2711.25 ave        2728 max        2693 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs:              0 ave           0 max           0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:        75894 ave       77414 max       74214 min
Histogram: 1 0 0 1 0 0 0 1 0 1

Total # of neighbors = 303576
Ave neighs/atom = 75.894
Neighbor list builds = 12
Dangerous builds not checked

# clean up
shell rm -f mliap_unified_lj_Ar.pkl
Total wall time: 0:00:01
