LAMMPS (12 Apr 2012)
Scanning data file ...
  2 = max bonds/atom
  1 = max angles/atom
Reading data file ...
  orthogonal box = (-21 -21 -21) to (21 21 21)
  1 by 2 by 3 MPI processor grid
  648 atoms
  432 bonds
  216 angles
Finding 1-2 1-3 1-4 neighbors ...
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  1 = max # of 1-4 neighbors
  2 = max # of special neighbors
432 atoms in group hydrogen
216 atoms in group oxygen
648 atoms in group water
PPPM initialization ...
  G vector (1/distance)= 0.264252
  grid = 36 36 36
  stencil order = 5
  estimated absolute RMS force accuracy = 1.12277e-05
  estimated relative force accuracy = 7.79723e-07
  using double precision FFTs
  brick FFT buffer size/proc = 31349 7776 24534
Setting up minimization ...
Memory usage per processor = 7.15879 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300   0.10086663  0.037702757    25.227964    391.06452 
     100          300   -8.8709306   0.13887693    16.357341    194.87357 
Loop time of 1.93777 on 6 procs for 100 steps with 648 atoms

Minimization stats:
  Stopping criterion = max iterations
  Energy initial, next-to-last, final = 
        0.138569383303     -8.72401128033     -8.73205363766
  Force two-norm initial, final = 2.138 0.452905
  Force max component initial, final = 0.315118 0.115575
  Final line search alpha, max atom move = 0.017278 0.00199691
  Iterations, force evaluations = 100 298

Pair  time (%) = 0.160267 (8.2707)
Bond  time (%) = 0.00419625 (0.216551)
Kspce time (%) = 1.71032 (88.2623)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.0531021 (2.74038)
Outpt time (%) = 4.05709e-05 (0.00209369)
Other time (%) = 0.00984331 (0.507972)

FFT time (% of Kspce) = 0.266751 (15.5965)
FFT Gflps 3d (1d only) = 3.76065 6.94176

Nlocal:    108 ave 122 max 100 min
Histogram: 2 0 1 1 0 0 1 0 0 1
Nghost:    1810.5 ave 1840 max 1775 min
Histogram: 1 0 0 1 1 1 0 0 1 1
Neighs:    11661.3 ave 13875 max 9545 min
Histogram: 1 1 0 1 0 0 1 1 0 1

Total # of neighbors = 69968
Ave neighs/atom = 107.975
Ave special neighs/atom = 2
Neighbor list builds = 0
Dangerous builds = 0
PPPM initialization ...
  G vector (1/distance)= 0.264252
  grid = 36 36 36
  stencil order = 5
  estimated absolute RMS force accuracy = 1.12277e-05
  estimated relative force accuracy = 7.79723e-07
  using double precision FFTs
  brick FFT buffer size/proc = 31349 7776 24534
Setting up run ...
rank 3 in job 131  Boltzmann_33076   caused collective abort of all ranks
  exit status of rank 3: killed by signal 11 
rank 1 in job 131  Boltzmann_33076   caused collective abort of all ranks
  exit status of rank 1: killed by signal 9 
rank 0 in job 131  Boltzmann_33076   caused collective abort of all ranks
  exit status of rank 0: killed by signal 9