LAMMPS (22 Dec 2022)
  using 1 OpenMP thread(s) per MPI task
# Demonstrate POD Ta potential

# Initialize simulation

variable nsteps index 100
variable nrep equal 4
variable a equal 3.316
units           metal

# generate the box and atom positions using a BCC lattice

variable nx equal ${nrep}
variable nx equal 4
variable ny equal ${nrep}
variable ny equal 4
variable nz equal ${nrep}
variable nz equal 4

boundary        p p p

lattice         bcc $a
lattice         bcc 3.316
Lattice spacing in x,y,z = 3.316 3.316 3.316
region          box block 0 ${nx} 0 ${ny} 0 ${nz}
region          box block 0 4 0 ${ny} 0 ${nz}
region          box block 0 4 0 4 0 ${nz}
region          box block 0 4 0 4 0 4
create_box      1 box
Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
  1 by 2 by 2 MPI processor grid
create_atoms    1 box
Created 128 atoms
  using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
  create_atoms CPU = 0.000 seconds

mass 1 180.88


# POD potential
pair_style pod
pair_coeff * * Ta_param.pod Ta_coeff.pod Ta
Reading potential file Ta_param.pod with DATE: 2022-11-30
**************** Begin of POD Potentials ****************
species: Ta 
periodic boundary conditions: 1 1 1
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body potential: 3 6 6
three-body potential: 3 6 5 5
four-body SNAP potential: 0 0
quadratic POD potential: 0
number of basis functions for one-body potential: 1
number of basis functions for two-body potential: 6
number of basis functions for three-body potential: 25
number of basis functions for four-body potential: 0
number of descriptors for one-body potential: 1
number of descriptors for two-body potential: 6
number of descriptors for three-body potential: 25
number of descriptors for four-body potential: 0
number of descriptors for quadratic POD potential: 0
total number of descriptors for all potentials: 32
**************** End of POD Potentials ****************


# Setup output

thermo          10
thermo_modify norm yes

# Set up NVE run

timestep 0.5e-3
neighbor 1.0 bin
neigh_modify once no every 1 delay 0 check yes

# Run MD

velocity all create 300.0 4928459 loop geom
fix 1 all nve
run             ${nsteps}
run             100
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair pod, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   300           -11.841512      0             -11.803037     -15933.622    
        10   296.91721     -11.841117      0             -11.803037     -15691.904    
        20   287.83555     -11.839952      0             -11.803037     -14982.977    
        30   273.25574     -11.838082      0             -11.803037     -13853.44     
        40   253.98821     -11.835611      0             -11.803037     -12375.459    
        50   231.10664     -11.832676      0             -11.803037     -10639.774    
        60   205.8844      -11.829441      0             -11.803037     -8747.2222    
        70   179.71599     -11.826085      0             -11.803037     -6799.8371    
        80   154.02711     -11.822791      0             -11.803037     -4892.7805    
        90   130.17821     -11.819732      0             -11.803036     -3108.1226    
       100   109.36842     -11.817063      0             -11.803036     -1510.9592    
Loop time of 0.437423 on 4 procs for 100 steps with 128 atoms

Performance: 9.876 ns/day, 2.430 hours/ns, 228.612 timesteps/s, 29.262 katom-step/s
98.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.41133    | 0.41882    | 0.42464    |   0.7 | 95.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011279   | 0.017302   | 0.024975   |   3.7 |  3.96
Output  | 0.00012956 | 0.00029493 | 0.00077991 |   0.0 |  0.07
Modify  | 4.2093e-05 | 4.7838e-05 | 5.3039e-05 |   0.0 |  0.01
Other   |            | 0.0009598  |            |       |  0.22

Nlocal:             32 ave          32 max          32 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:            431 ave         431 max         431 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:         1856 ave        1856 max        1856 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7424
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0


Total wall time: 0:00:00
