LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# Exercise different output data options

variable        len equal 4.0
variable        lenz equal 10.0

dimension       2
units           metal
boundary        f f p

lattice         hex 1.0 origin 0.25 0.25 0.0
Lattice spacing in x,y,z = 1 1.7320508 1

atom_style      atomic

region          box block 0 ${len}  0 ${len} -0.5 0.5
region          box block 0 4  0 ${len} -0.5 0.5
region          box block 0 4  0 4 -0.5 0.5
region          atoms block 0 ${len}  0 ${len} 0.0 0.0
region          atoms block 0 4  0 ${len} 0.0 0.0
region          atoms block 0 4  0 4 0.0 0.0
create_box      1 box
Created orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5)
  2 by 2 by 1 MPI processor grid
create_atoms    1 region atoms
Created 32 atoms
  using lattice units in orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5)
  create_atoms CPU = 0.000 seconds

mass            1 1.0

pair_style      lj/cut 2.5
pair_coeff      1 1 0.0 1.0

neighbor        1.0 nsq

#
# TEST 1:
#

# This compute voronoi generates all three
# types of quantity: per-atom, local, and global

compute         v1 all voronoi/atom neighbors yes edge_histo 6

# write voronoi per-atom quantities to a file

dump            dperatom all custom 1 dump.voro id type x y z c_v1[1] c_v1[2]

# writing voronoi local quantities to a file

dump            dlocal all local  1 dump.neighbors index c_v1[1] c_v1[2] c_v1[3]

# sum up a voronoi per-atom quantity

compute         volvor all reduce sum c_v1[1]

variable        volsys equal lz*lx*ly
variable        err equal c_volvor-v_volsys

# output voronoi global quantities

thermo_style    custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
thermo          1

run             0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3.5
  ghost atom cutoff = 3.5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/nsq/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 2.921 | 2.921 | 2.921 Mbytes
   c_volvor       v_volsys        Volume         v_err         c_v1[3]        c_v1[4]        c_v1[5]        c_v1[6]        c_v1[7]    
 27.712813      27.712813      27.712813      3.907985e-14   0              186            12             36             0            
Loop time of 2.21425e-06 on 4 procs for 0 steps with 32 atoms

45.2% 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          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 2.214e-06  |            |       |100.00

Nlocal:              8 ave           8 max           8 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:             24 ave          24 max          24 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:          81.25 ave          84 max          77 min
Histogram: 1 0 0 0 1 0 0 0 0 2

Total # of neighbors = 325
Ave neighs/atom = 10.15625
Neighbor list builds = 0
Dangerous builds = 0

uncompute       v1
uncompute       volvor
undump          dperatom
undump          dlocal

#
# TEST 2:
#

# This compute voronoi generates peratom and local and global quantities

compute         v2 all voronoi/atom neighbors yes edge_histo 6

# write voronoi local quantities to a file

dump            d2 all local  1 dump.neighbors2 index c_v2[1] c_v2[2] c_v2[3]

# sum up a voronoi local quantity

compute         sumarea all reduce sum c_v2[3] inputs local

# output voronoi global quantities

thermo_style    custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7]
thermo          1

run             0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 2.921 | 2.921 | 2.921 Mbytes
  c_sumarea       c_v2[3]        c_v2[4]        c_v2[5]        c_v2[6]        c_v2[7]    
 171.39013      0              186            12             36             0            
Loop time of 1.82375e-06 on 4 procs for 0 steps with 32 atoms

82.2% 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          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 1.824e-06  |            |       |100.00

Nlocal:              8 ave           8 max           8 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:             24 ave          24 max          24 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:          81.25 ave          84 max          77 min
Histogram: 1 0 0 0 1 0 0 0 0 2

Total # of neighbors = 325
Ave neighs/atom = 10.15625
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
