LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task 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 = 0.000142097 secs Reading potential file ./SM_429148913211_000-files/b'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:311) 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: 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) = 25.96 | 25.96 | 25.96 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 0.0805519 on 1 procs for 6 steps with 2 atoms 49.7% 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 | 0.059852 | 0.059852 | 0.059852 | 0.0 | 74.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.42 Other | | 0.02029 | | | 25.19 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