
  read_data       data.${datafile}
  read_data       data.w.diamond
Reading data file ...
  orthogonal box = (0 0 0) to (2.8200564 2.8200564 3.988162)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  4 atoms
  read_data CPU = 0.000 seconds

  mass		  1 183.84

  neighbor	  1.0 bin
  neigh_modify	  delay 0 every 1 check yes

  fix             1 all mdi/qm elements W
  fix_modify      1 energy yes

  #dump            1 all custom 1 dump.series.plugin.${datafile} id x y z fx fy fz

  mdi             plugin nwchem_mdi mdi "-role ENGINE -name LATTE -method LINK"                   extra "template.w.nw w.nw log.series.pwdft.plugin.$p"                   command "run 0"
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:2348)
Per MPI rank memory allocation (min/avg/max) = 2.301 | 2.301 | 2.301 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0              0              0             -984.24541      0            
Loop time of 5.41e-07 on 1 procs for 0 steps with 4 atoms

0.0% 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   |            | 5.41e-07   |            |       |100.00

Nlocal:              4 ave           4 max           4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:             55 ave          55 max          55 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0

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

  clear

next            datafile

jump            SELF loop

  units		  metal
  atom_style	  atomic
  atom_modify     map yes
  comm_modify     cutoff 2.0

  log             log.series.plugin.${datafile}.$p
  log             log.series.plugin.w.sc_001.$p
  log             log.series.plugin.w.sc_001.1
