LAMMPS (30 Apr 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
  using 1 OpenMP thread(s) per MPI task
# Define unit set and class of atomic model
units metal
atom_style molecular

# BC
boundary p p s

# read config
read_data      data.CH
  triclinic box = (0 0 0) to (24.65 21.3475 30) with tilt (12.325 0 0)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  545 atoms
  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 = 0.000135422 secs
  read_data CPU = 0.00368595 secs


# potential
pair_style hybrid/overlay drip rebo
pair_coeff * * drip  C.drip     C NULL  # only applies to species 1, i.e. C
Reading potential file C.drip with DATE: 2019-04-19
pair_coeff * * rebo  CH.rebo  C H     # species 1 is C and species 2 is H
Reading potential file CH.rebo with DATE: 2018-7-3


compute        peratom all pe/atom

# set what thermodynamic information to print to log
thermo         10  # print every 1 timestep

# set what information to write to dump file
dump           id all custom 1 lammps.dump id type x y z fx fy fz c_peratom
dump_modify    id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e"
dump_modify    id sort id

# minimize energy
minimize  1.0e-15 1.0e-15 100 100
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 17.7
  ghost atom cutoff = 17.7
  binsize = 8.85, bins = 5 3 1
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair drip, perpetual, skip from (2)
      attributes: full, newton on, ghost
      pair build: skip/ghost
      stencil: none
      bin: none
  (2) pair rebo, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.03 | 11.1 | 11.16 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0            0   -2884.3731            0   -2884.3731     366196.9    2779.5956 
      10            0   -3240.4807            0   -3240.4807   -20237.368    2779.5956 
      20            0   -3281.0671            0   -3281.0671   -13303.696    2779.5956 
      30            0   -3282.2176            0   -3282.2176   -19187.216    2779.5956 
      40            0   -3282.4004            0   -3282.4004   -21740.027    2779.5956 
      50            0   -3282.4753            0   -3282.4753   -22682.604    2779.5956 
      57            0   -3282.5023            0   -3282.5023   -23355.081    2779.5956 
Loop time of 1.66218 on 4 procs for 57 steps with 545 atoms

99.0% CPU use with 4 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = max force evaluations
  Energy initial, next-to-last, final = 
        -2884.37307546     -3282.50070864     -3282.50227121
  Force two-norm initial, final = 115.342 0.228488
  Force max component initial, final = 12.0934 0.03365
  Final line search alpha, max atom move = 1 0.03365
  Iterations, force evaluations = 57 100

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.5571     | 1.5945     | 1.6314     |   2.3 | 95.93
Bond    | 2.265e-05  | 2.9087e-05 | 3.4571e-05 |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020248   | 0.05608    | 0.092328   |  11.8 |  3.37
Output  | 0.0053282  | 0.0054213  | 0.0056982  |   0.2 |  0.33
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.006172   |            |       |  0.37

Nlocal:    136.25 ave 177 max 100 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost:    2874.75 ave 2912 max 2835 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  73530.5 ave 73544 max 73517 min
Histogram: 1 0 0 0 1 1 0 0 0 1

Total # of neighbors = 294122
Ave neighs/atom = 539.673
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0

Total wall time: 0:00:01
