LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  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 1 by 1 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 = 0.001 seconds

mass 1 180.88


# POD potential
pair_style pod
pair_coeff * * Ta_param.pod Ta_coeff.pod Ta
**************** Begin of POD Potentials ****************
species: Ta 
periodic boundary conditions: 1 1 1
number of environment clusters: 1
number of principal compoments: 2
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body radial basis functions: 6
three-body radial basis functions: 5
three-body angular degree: 4
four-body radial basis functions: 0
four-body angular degree: 0
five-body radial basis functions: 0
five-body angular degree: 0
six-body radial basis functions: 0
six-body angular degree: 0
seven-body radial basis functions: 0
seven-body angular degree: 0
number of local descriptors per element for one-body potential: 1
number of local descriptors per element for two-body potential: 6
number of local descriptors per element for three-body potential: 25
number of local descriptors per element for four-body potential: 0
number of local descriptors per element for five-body potential: 0
number of local descriptors per element for six-body potential: 0
number of local descriptors per element for seven-body potential: 0
number of local descriptors per element for all potentials: 32
number of global descriptors: 32
**************** End of POD Potentials ****************

**************** Begin of Model Coefficients ****************
total number of coefficients for POD potential: 32
total number of elements for PCA projection matrix: 0
total number of elements for PCA centroids: 0
**************** End of Model Coefficients ****************


# 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) = 3.207 | 3.207 | 3.207 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   300           -11.842971      0             -11.804496     -24843.054    
        10   296.87227     -11.84257       0             -11.804496     -24609.859    
        20   287.65971     -11.841388      0             -11.804496     -23926.722    
        30   272.87511     -11.839492      0             -11.804496     -22841.672    
        40   253.34724     -11.836988      0             -11.804496     -21429.268    
        50   230.17169     -11.834015      0             -11.804496     -19782.77     
        60   204.64408     -11.830741      0             -11.804496     -18004.755    
        70   178.17888     -11.827347      0             -11.804495     -16197.482    
        80   152.21769     -11.824017      0             -11.804495     -14454.425    
        90   128.13189     -11.820928      0             -11.804495     -12854.075    
       100   107.12666     -11.818234      0             -11.804495     -11456.437    
Loop time of 0.394952 on 1 procs for 100 steps with 128 atoms

Performance: 10.938 ns/day, 2.194 hours/ns, 253.196 timesteps/s, 32.409 katom-step/s
97.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.39249    | 0.39249    | 0.39249    |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00087496 | 0.00087496 | 0.00087496 |   0.0 |  0.22
Output  | 0.00030885 | 0.00030885 | 0.00030885 |   0.0 |  0.08
Modify  | 0.00053218 | 0.00053218 | 0.00053218 |   0.0 |  0.13
Other   |            | 0.0007481  |            |       |  0.19

Nlocal:            128 ave         128 max         128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            727 ave         727 max         727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:         7424 ave        7424 max        7424 min
Histogram: 1 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
