LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-758-ge33590b2fc-modified)
  using 1 OpenMP thread(s) per MPI task
variable nrun equal 1000
variable dump_count equal 10

variable nwall equal 4
variable w1 equal 67
variable w2 equal 71
variable w3 equal 75
variable w4 equal 79

variable x_cylinder equal 20
variable y_cylinder equal 17
variable r_cylinder equal 4

variable MASS  equal 1
variable TEMP  equal 0.4
variable VFLOW equal 0.5

units         lj
atom_style    atomic

lattice       fcc 0.3
Lattice spacing in x,y,z = 2.3712622 2.3712622 2.3712622
region        sim_box block 0 84 0 34 0 10

boundary      p p p

create_box    2 sim_box
Created orthogonal box = (0 0 0) to (199.18603 80.622915 23.712622)
  4 by 1 by 1 MPI processor grid
region        reg_cylinder cylinder z ${x_cylinder} ${y_cylinder} ${r_cylinder} EDGE EDGE
region        reg_cylinder cylinder z 20 ${y_cylinder} ${r_cylinder} EDGE EDGE
region        reg_cylinder cylinder z 20 17 ${r_cylinder} EDGE EDGE
region        reg_cylinder cylinder z 20 17 4 EDGE EDGE

create_atoms  1 box
Created 114240 atoms
  using lattice units in orthogonal box = (0 0 0) to (199.18603 80.622915 23.712622)
  create_atoms CPU = 0.003 seconds

## setup obstacle ##
group  g_obst region reg_cylinder
1950 atoms in group g_obst
group  g_flow subtract all g_obst
112290 atoms in group g_flow
set    group g_obst type 2
Setting atom values ...
  1950 settings made for type

mass          1 ${MASS}
mass          1 1
mass          2 ${MASS}
mass          2 1

velocity  g_flow create ${TEMP} 4928459 rot yes dist gaussian
velocity  g_flow create 0.4 4928459 rot yes dist gaussian
velocity  g_obst set    0.0 0.0 0.0

pair_style  lj/cut 1.122462
pair_coeff  1 1 1.0 1.0
pair_coeff  1 2 1.0 1.0
pair_coeff  2 2 1.0 1.0
pair_modify shift yes

neighbor      0.3 bin
neigh_modify  delay 0 every 20 check no

fix    1     g_flow nve
fix    2     g_flow wall/flow  x ${VFLOW} ${TEMP} 123 ${nwall} ${w1} ${w2} ${w3} ${w4}
fix    2     g_flow wall/flow  x 0.5 ${TEMP} 123 ${nwall} ${w1} ${w2} ${w3} ${w4}
fix    2     g_flow wall/flow  x 0.5 0.4 123 ${nwall} ${w1} ${w2} ${w3} ${w4}
fix    2     g_flow wall/flow  x 0.5 0.4 123 4 ${w1} ${w2} ${w3} ${w4}
fix    2     g_flow wall/flow  x 0.5 0.4 123 4 67 ${w2} ${w3} ${w4}
fix    2     g_flow wall/flow  x 0.5 0.4 123 4 67 71 ${w3} ${w4}
fix    2     g_flow wall/flow  x 0.5 0.4 123 4 67 71 75 ${w4}
fix    2     g_flow wall/flow  x 0.5 0.4 123 4 67 71 75 79

variable dump_every equal ${nrun}/${dump_count}
variable dump_every equal 1000/${dump_count}
variable dump_every equal 1000/10
variable thermo_every equal ${dump_every}
variable thermo_every equal 100
variable restart_every equal ${nrun}/10
variable restart_every equal 1000/10

##### uncomment for grid aggregation #####
#variable gr_Nx equal 42
#variable gr_Ny equal 17
#variable gr_Nz equal 1
#variable gr_Nevery equal ${dump_every}
#variable gr_Nrepeat equal 1
#variable gr_Nfreq equal ${dump_every}
#fix    3     g_flow ave/grid ${gr_Nevery} ${gr_Nrepeat} ${gr_Nfreq} ${gr_Nx} ${gr_Ny} ${gr_Nz} vx vy vz density/mass norm all ave one
#compute ct_gridId g_flow property/grid ${gr_Nx} ${gr_Ny} ${gr_Nz} id
#dump   dmp_grid  g_flow grid ${dump_every} grid.lammpstrj c_ct_gridId:grid:data f_3:grid:data[*]
##########################################

#dump   dmp_coord all atom ${dump_every} dump.lammpstrj

#compute ct_Temp   g_flow temp/com
#thermo_style custom step temp epair emol etotal press c_ct_Temp

#restart  ${restart_every} flow.restart

timestep 0.005
thermo   ${thermo_every}
thermo   100
run      ${nrun}
run      1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- fix wall/flow command: doi:10.1177/10943420231213013

@Article{Pavlov-etal-IJHPCA-2024,
 author = {Daniil Pavlov and Vladislav Galigerov and Daniil Kolotinskii and Vsevolod Nikolskiy and Vladimir Stegailov},
 title = {GPU-based molecular dynamics of fluid flows: Reaching for turbulence},
 journal = {The International Journal of High Performance Computing Applications},
 year =    2024,
 volume =  38,
 number =  1,
 pages =   34-49
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 20 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.422462
  ghost atom cutoff = 1.422462
  binsize = 0.711231, bins = 281 114 34
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.496 | 8.496 | 8.496 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0.39317221     0              0              0.58975315     0.11795063   
       100   0.36726398     0.045386014    0              0.59627716     0.27402111   
       200   0.37384538     0.036574547    0              0.5973377      0.24836729   
       300   0.37487455     0.036519645    0              0.59882654     0.24691726   
       400   0.37591417     0.036405755    0              0.60027207     0.24700641   
       500   0.37654714     0.037008829    0              0.60182459     0.24883444   
       600   0.3778008      0.03663706     0              0.6033333      0.24874392   
       700   0.37851338     0.036714175    0              0.60447928     0.24881829   
       800   0.37984876     0.036237049    0              0.6060052      0.24843003   
       900   0.38022763     0.036847615    0              0.60718407     0.24987198   
      1000   0.38084717     0.037139994    0              0.60840575     0.25070072   
Loop time of 2.20347 on 4 procs for 1000 steps with 114240 atoms

Performance: 196054.093 tau/day, 453.829 timesteps/s, 51.845 Matom-step/s
95.6% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.67927    | 0.70882    | 0.73473    |   2.4 | 32.17
Neigh   | 0.32928    | 0.34467    | 0.36084    |   2.0 | 15.64
Comm    | 0.3211     | 0.36609    | 0.40741    |   6.1 | 16.61
Output  | 0.0017748  | 0.0032465  | 0.0046508  |   2.1 |  0.15
Modify  | 0.71135    | 0.74424    | 0.76001    |   2.3 | 33.78
Other   |            | 0.03641    |            |       |  1.65

Nlocal:          28560 ave       29169 max       27884 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost:        6452.25 ave        6546 max        6368 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Neighs:          40893 ave       42032 max       39445 min
Histogram: 1 0 0 0 1 0 0 1 0 1

Total # of neighbors = 163572
Ave neighs/atom = 1.4318277
Neighbor list builds = 50
Dangerous builds not checked
Total wall time: 0:00:02
