LAMMPS (24 Jan 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
  using 1 OpenMP thread(s) per MPI task
# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
# For Simulator             : LAMMPS 28 Feb 2019
# Running on                : LAMMPS 24 Jan 2020
#
Lattice spacing in x,y,z = 2.5 2.16506 375
Created triclinic box = (0 0 0) to (2.5 2.16506 375) with tilt (-1.25 0 0)
  1 by 1 by 1 MPI processor grid
Created 2 atoms
  create_atoms CPU = 0.000386953 secs
Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJwhpuV/ffield.reax.V_O_C_H with DATE: 2011-02-18
WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315)
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178)
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 1 1 63
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off, ghost
      pair build: copy
      stencil: none
      bin: none
Setting up cg style minimization ...
  Unit style    : real
  Current step  : 0
WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies
Per MPI rank memory allocation (min/avg/max) = 26.02 | 26.02 | 26.02 Mbytes
Step Atoms v_pe_metal v_lx_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pxy_metal 
       0        2   -17.174761          2.5          375    2033.0777     2060.016    3090.0239    3090.0239 1.7259534e-11 
       6        2   -17.176027    2.5008208          375 -0.00073243653 -0.00074214131 -0.001113212 -0.001113212 3.534755e-11 
Loop time of 0.121525 on 1 procs for 6 steps with 2 atoms

35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
        -396.059402769     -396.088584896     -396.088584896
  Force two-norm initial, final = 127.667 4.60083e-05
  Force max component initial, final = 90.2741 3.25328e-05
  Final line search alpha, max atom move = 0.0547682 1.78176e-06
  Iterations, force evaluations = 6 9

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.12085    | 0.12085    | 0.12085    |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 |   0.0 |  0.07
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0.00038886 | 0.00038886 | 0.00038886 |   0.0 |  0.32
Other   |            | 0.0002079  |            |       |  0.17

Nlocal:    2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    574 ave 574 max 574 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    335 ave 335 max 335 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335
Ave neighs/atom = 167.5
Neighbor list builds = 0
Dangerous builds = 0
Final surface tension = -0.417454485527183 bar*angstrom
Cohesive energy = 8.479777274645 eV/atom
Equilibrium lattice constant = 2.50082080436716 angstrom

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:00