LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-668-g5b6c0c6b56)
  using 1 OpenMP thread(s) per MPI task
boundary p p f
kspace_style ewald/electrode 1.0e-8
kspace_modify slab 8.0 # ew3dc

include "settings.mod" # styles, computes, groups and fixes
# set boundary in main script because ffield is periodic
units real
# distribute electrode atoms among all processors:
if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2"

atom_style full
pair_style lj/cut/coul/long 12

read_data "data.au-elyt"
Reading data file ...
  orthogonal box = (0 0 -10) to (1 1 10)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  4 atoms
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     0 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.003 seconds

group bot type 1
1 atoms in group bot
group top type 2
1 atoms in group top

# get electrode charges
variable q atom q
compute qbot bot reduce sum v_q
compute qtop top reduce sum v_q

compute compute_pe all pe
variable vpe equal c_compute_pe
variable charge equal c_qtop
fix fxprint all print 1 "${vpe}, ${charge}" file "out.csv"

thermo_style custom step pe c_qbot c_qtop
fix feta all property/atom d_eta ghost on
set group bot d_eta 2.0
Setting atom values ...
  1 settings made for d_eta
set group top d_eta 2.0
Setting atom values ...
  1 settings made for d_eta
fix conp bot electrode/conp 0 2 couple top 1 symm on eta d_eta write_inv inv.csv write_vec vec.csv
2 atoms in group conp_group

run 0

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

Your simulation uses code contributions which should be cited:

- fix electrode command:

@article{Ahrens2022
author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.},
doi = {10.1063/5.0099239},
title = {{ELECTRODE: An electrochemistry package for LAMMPS}},
journal = {The Journal of Chemical Physics},
year = {2022}
volume = {157},
pages = {084801},
}
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Ewald/electrode initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365)
  G vector (1/distance) = 0.32261103
  estimated absolute RMS force accuracy = 3.8272011e-06
  estimated relative force accuracy = 1.1525502e-08
  KSpace vectors: actual max1d max3d = 52 50 515150
                  kxmax kymax kzmax  = 1 1 50
Generated 3 of 3 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 = 14
  ghost atom cutoff = 14
  binsize = 7, bins = 1 1 3
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair lj/cut/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
  (2) fix electrode/conp, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:965)
139.943964815502, 0.279214485147238
Per MPI rank memory allocation (min/avg/max) = 144.2 | 144.2 | 144.2 Mbytes
   Step         PotEng         c_qbot         c_qtop    
         0   139.94396     -0.27921449     0.27921449   
Loop time of 2.191e-06 on 1 procs for 0 steps with 4 atoms

91.3% 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          | 0          | 0          |   0.0 |  0.00
Bond    | 0          | 0          | 0          |   0.0 |  0.00
Kspace  | 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   |            | 2.191e-06  |            |       |100.00

Nlocal:              4 ave           4 max           4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3596 ave        3596 max        3596 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           4790 ave        4790 max        4790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4790
Ave neighs/atom = 1197.5
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0

Total wall time: 0:00:00
