LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-199-g49f20229ad-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 UF3 W potential

# # ============= Initialize simulation

variable        nsteps index 100
variable        nrep equal 4
variable        a equal 3.3005
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 3.3005
Lattice spacing in x,y,z = 3.3005 3.3005 3.3005
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 (13.202 13.202 13.202)
  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 (13.202 13.202 13.202)
  create_atoms CPU = 0.001 seconds

mass            1 92.906

# # ============= set pair style

pair_style      uf3 3
pair_coeff      * * Nb.uf3 Nb
Reading potential file Nb.uf3 with DATE: 2024-04-02


# # ============= 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 2367804 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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 3 3 3
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair uf3, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.351 | 3.351 | 3.351 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   300           -4.4256832      0             -4.3872081      90756.437    
        10   294.36659     -4.4249607      0             -4.3872081      91006.427    
        20   277.9021      -4.422849       0             -4.387208       91716.126    
        30   251.88303     -4.4195119      0             -4.3872078      92789.12     
        40   218.42803     -4.4152211      0             -4.3872076      94118.45     
        50   180.40641     -4.4103445      0             -4.3872073      95579.009    
        60   141.2326      -4.4053202      0             -4.3872071      97031.816    
        70   104.54429     -4.4006146      0             -4.3872068      98332.882    
        80   73.787889     -4.3966699      0             -4.3872066      99351.332    
        90   51.759956     -4.3938446      0             -4.3872064      99992.934    
       100   40.209821     -4.3923633      0             -4.3872064      100211.98    
Loop time of 0.11881 on 4 procs for 100 steps with 128 atoms

Performance: 36.361 ns/day, 0.660 hours/ns, 841.679 timesteps/s, 107.735 katom-step/s
99.3% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.10673    | 0.10875    | 0.11236    |   0.7 | 91.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0057324  | 0.0093477  | 0.011375   |   2.4 |  7.87
Output  | 0.00016629 | 0.00018236 | 0.00022483 |   0.0 |  0.15
Modify  | 9.4948e-05 | 0.00010621 | 0.00012066 |   0.0 |  0.09
Other   |            | 0.0004263  |            |       |  0.36

Nlocal:             32 ave          32 max          32 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:           1049 ave        1049 max        1049 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:         5376 ave        5376 max        5376 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 21504
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
