LAMMPS (8 Feb 2023)
# minimize water model with LATTE and FIRE

units           metal
atom_style      full

read_data       data.water
Reading data file ...
  orthogonal box = (0 0 0) to (6.267 6.267 6.267)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  24 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 = 0.004 seconds

# replicate system if requested

variable        x index 1
variable        y index 1
variable        z index 1

variable        nrep equal v_x*v_y*v_z
if              "${nrep} > 1" then "replicate $x $y $z"

# initialize system

velocity        all create 0.0 87287 loop geom

pair_style      zero 1.0
pair_coeff      * *

neighbor        1.0 bin
neigh_modify    every 1 delay 0 check yes

fix             1 all nve

fix             2 all mdi/qm virial yes elements O H
fix_modify      2 energy yes

thermo_style    custom step temp pe etotal press

# minimization

thermo          10

min_style       fire

mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                 extra latte.in.water command "minimize 1.0e-4 1.0e-4 500 500"
minimize 1.0e-4 1.0e-4 500 500
Generated 0 of 1 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 = 2
  ghost atom cutoff = 2
  binsize = 1, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair zero, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
  Parameters for fire:
    dmax  delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin   integrator   halfstepback   abcfire  
     0.1     20      1.1     0.5     0.25     0.99      10  0.02 eulerimplicit      yes          no     
Per MPI rank memory allocation (min/avg/max) = 6.007 | 6.007 | 6.007 Mbytes
   Step          Temp          PotEng         TotEng         Press     
         0   0             -104.95596     -104.95596      48235.444    
        10   899.15241     -108.14682     -105.47365      73033.936    
        20   1939.7634     -109.75294     -103.98606      40647.182    
        30   4.8318933     -110.23114     -110.21677      5660.7758    
        40   50.735818     -110.29132     -110.14048      4890.8986    
        50   153.92        -110.3956      -109.938        5046.391     
        60   3.0178396     -110.52031     -110.51134      1964.2113    
        70   26.161764     -110.55445     -110.47667      1839.5114    
        78   69.534871     -110.60152     -110.39479      2086.0227    
Loop time of 1.26399 on 1 procs for 78 steps with 24 atoms

99.5% CPU use with 1 MPI tasks x no OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
     -104.955956572959  -110.594257523305  -110.601518955931
  Force two-norm initial, final = 19.119006 0.28249145
  Force max component initial, final = 11.775801 0.096323091
  Final line search alpha, max atom move = 0 0
  Iterations, force evaluations = 78 81

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.4828e-05 | 1.4828e-05 | 1.4828e-05 |   0.0 |  0.00
Bond    | 3.973e-06  | 3.973e-06  | 3.973e-06  |   0.0 |  0.00
Neigh   | 1.813e-05  | 1.813e-05  | 1.813e-05  |   0.0 |  0.00
Comm    | 6.9762e-05 | 6.9762e-05 | 6.9762e-05 |   0.0 |  0.01
Output  | 7.4467e-05 | 7.4467e-05 | 7.4467e-05 |   0.0 |  0.01
Modify  | 1.2636     | 1.2636     | 1.2636     |   0.0 | 99.97
Other   |            | 0.0001693  |            |       |  0.01

Nlocal:             24 ave          24 max          24 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:             75 ave          75 max          75 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:             26 ave          26 max          26 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 26
Ave neighs/atom = 1.0833333
Ave special neighs/atom = 0
Neighbor list builds = 2
Dangerous builds = 0
Total wall time: 0:00:01
