LAMMPS (30 Jun 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:95)
  using 1 OpenMP thread(s) per MPI task
using multi-threaded neighbor list subroutines
using multi-threaded neighbor list subroutines
Created orthogonal box = (-11.49756 -14.756574 0) to (22.99512 29.513148 36.66867)
  3 by 4 by 4 MPI processor grid
Reading data file ...
  orthogonal box = (-11.49756 -14.756574 0) to (22.99512 29.513148 36.66867)
  3 by 4 by 4 MPI processor grid
  reading atoms ...
  584 atoms
  read_data CPU = 0.045 seconds
72 atoms in group Fixed_bottom
512 atoms in group Free
System init for write_data ...
No /omp style for force computation currently active
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:166)
WARNING: VdWaals-parameters for element LI indicate inner wall+shielding, but earlier atoms indicate different vdWaals-method. This may cause division-by-zero errors. Keeping vdWaals-setting for earlier atoms. (src/USER-REAXC/reaxc_ffield.cpp:259)
WARNING: Changed valency_val to valency_boc for F (src/USER-REAXC/reaxc_ffield.cpp:315)
Last active /omp style is pair_style reax/c/omp
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 6 8 7
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c/omp, perpetual
      attributes: half, newton off, ghost, omp
      pair build: half/bin/newtoff/ghost/omp
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/reax/omp, 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 1 extra global DOFs will be included in minimizer energies
Per MPI rank memory allocation (min/avg/max) = 13.21 | 16.51 | 20.1 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0            0   -48140.281            0   -48140.281          nan    55992.375