LAMMPS (2 Jun 2022)
# 3d Lennard-Jones melt - MDI driver script

variable	x index 5
variable	y index 5
variable	z index 5

variable        rho index 0.7 0.8 0.9

label LOOP

  units		lj
  atom_style	atomic

  read_data     data.series.${rho}
  read_data     data.series.0.7
Reading data file ...
  orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  500 atoms
  reading velocities ...
  500 velocities
  read_data CPU = 0.004 seconds

  displace_atoms all random 0.1 0.1 0.1 48294
Displacing atoms ...

  pair_style	lj/cut 2.5
  pair_coeff	1 1 1.0 1.0 2.5

  neighbor	0.3 bin
  neigh_modify	delay 0 every 1 check yes

  compute       1 all pressure NULL virial

  thermo_style  custom step temp pe c_1 c_1[1] c_1[2] c_1[3]

  run           0
WARNING: No fixes with time integration, atoms won't move (../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 = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 7 7 7
  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) = 3.137 | 3.137 | 3.137 Mbytes
   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
         0   0             -5.200819      -4.5647906     -4.5444385     -4.5699966     -4.5799366    
Loop time of 2.729e-06 on 1 procs for 0 steps with 500 atoms

109.9% CPU use with 1 MPI tasks x no 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   |            | 2.729e-06  |            |       |100.00

Nlocal:            500 ave         500 max         500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1956 ave        1956 max        1956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          15687 ave       15687 max       15687 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 15687
Ave neighs/atom = 31.374
Neighbor list builds = 0
Dangerous builds = 0

  write_dump    all custom dump.series.alone                 id type x y z fx fy fz modify sort id append yes

  clear

next rho

jump SELF LOOP

  units		lj
  atom_style	atomic

  read_data     data.series.${rho}
  read_data     data.series.0.8
Reading data file ...
  orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  500 atoms
  reading velocities ...
  500 velocities
  read_data CPU = 0.004 seconds

  displace_atoms all random 0.1 0.1 0.1 48294
Displacing atoms ...

  pair_style	lj/cut 2.5
  pair_coeff	1 1 1.0 1.0 2.5

  neighbor	0.3 bin
  neigh_modify	delay 0 every 1 check yes

  compute       1 all pressure NULL virial

  thermo_style  custom step temp pe c_1 c_1[1] c_1[2] c_1[3]

  run           0
WARNING: No fixes with time integration, atoms won't move (../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 = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 7 7 7
  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) = 3.135 | 3.135 | 3.135 Mbytes
   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
         0   0             -6.0419499     -4.2737827     -4.2865535     -4.2176976     -4.3170971    
Loop time of 1.434e-06 on 1 procs for 0 steps with 500 atoms

139.5% CPU use with 1 MPI tasks x no 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   |            | 1.434e-06  |            |       |100.00

Nlocal:            500 ave         500 max         500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1956 ave        1956 max        1956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          18734 ave       18734 max       18734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 18734
Ave neighs/atom = 37.468
Neighbor list builds = 0
Dangerous builds = 0

  write_dump    all custom dump.series.alone                 id type x y z fx fy fz modify sort id append yes

  clear

next rho

jump SELF LOOP

  units		lj
  atom_style	atomic

  read_data     data.series.${rho}
  read_data     data.series.0.9
Reading data file ...
  orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  500 atoms
  reading velocities ...
  500 velocities
  read_data CPU = 0.003 seconds

  displace_atoms all random 0.1 0.1 0.1 48294
Displacing atoms ...

  pair_style	lj/cut 2.5
  pair_coeff	1 1 1.0 1.0 2.5

  neighbor	0.3 bin
  neigh_modify	delay 0 every 1 check yes

  compute       1 all pressure NULL virial

  thermo_style  custom step temp pe c_1 c_1[1] c_1[2] c_1[3]

  run           0
WARNING: No fixes with time integration, atoms won't move (../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 = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 6 6 6
  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) = 3.134 | 3.134 | 3.134 Mbytes
   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
         0   0             -6.4477578     -1.5268553     -1.5717034     -1.568693      -1.4401696    
Loop time of 1.483e-06 on 1 procs for 0 steps with 500 atoms

134.9% CPU use with 1 MPI tasks x no 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   |            | 1.483e-06  |            |       |100.00

Nlocal:            500 ave         500 max         500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1956 ave        1956 max        1956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          20023 ave       20023 max       20023 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 20023
Ave neighs/atom = 40.046
Neighbor list builds = 0
Dangerous builds = 0

  write_dump    all custom dump.series.alone                 id type x y z fx fy fz modify sort id append yes

  clear

next rho

jump SELF LOOP
Total wall time: 0:00:00
