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

mdi             connect

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 3 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 ...

  neighbor	0.3 bin
  neigh_modify	delay 0 every 1 check yes

  fix           1 all mdi/qm add no virial yes connect no
  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3

  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]

  run           0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
         0   0             -5.200819      -4.5647906     -4.5444385     -4.5699966     -4.5799366    
Loop time of 4.00933e-06 on 3 procs for 0 steps with 500 atoms

91.5% CPU use with 3 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   |            | 4.009e-06  |            |       |100.00

Nlocal:        166.667 ave         177 max         150 min
Histogram: 1 0 0 0 0 0 0 0 1 1
Nghost:              0 ave           0 max           0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 3 0 0 0 0 0 0 0 0 0

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

  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] 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 3 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 ...

  neighbor	0.3 bin
  neigh_modify	delay 0 every 1 check yes

  fix           1 all mdi/qm add no virial yes connect no
  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3

  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]

  run           0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
         0   0             -6.0419499     -4.2737827     -4.2865535     -4.2176976     -4.3170971    
Loop time of 3.11833e-06 on 3 procs for 0 steps with 500 atoms

117.6% CPU use with 3 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   |            | 3.118e-06  |            |       |100.00

Nlocal:        166.667 ave         178 max         150 min
Histogram: 1 0 0 0 0 0 0 1 0 1
Nghost:              0 ave           0 max           0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 3 0 0 0 0 0 0 0 0 0

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

  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] 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)
  3 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 ...

  neighbor	0.3 bin
  neigh_modify	delay 0 every 1 check yes

  fix           1 all mdi/qm add no virial yes connect no
  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3

  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]

  run           0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
         0   0             -6.4477578     -1.5268553     -1.5717034     -1.568693      -1.4401696    
Loop time of 2.85467e-06 on 3 procs for 0 steps with 500 atoms

140.1% CPU use with 3 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   |            | 2.855e-06  |            |       |100.00

Nlocal:        166.667 ave         181 max         150 min
Histogram: 1 0 0 0 0 0 1 0 0 1
Nghost:              0 ave           0 max           0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 3 0 0 0 0 0 0 0 0 0

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

  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes

  clear

next rho

jump SELF LOOP

mdi             exit
Total wall time: 0:00:00
