LAMMPS (8 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.5 2.16506 1000 Created triclinic box = (0 0 0) to (2.5 2.16506 1000) with tilt (-1.25 0 0) 1 by 1 by 1 MPI processor grid Created 2 atoms Time spent = 0.000100851 secs Reading potential file ./SM_264944083668_000-files/library.meam with DATE: 2012-06-29 Reading potential file ./SM_264944083668_000-files/SiC.meam with DATE: 2007-06-11 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 2 1 334 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal 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) = 11.15 | 11.15 | 11.15 Mbytes Step Atoms Lx PotEng Press Pxx Pyy Pxy 0 2 2.5 15.261772 29523.464 44285.196 44285.196 2.7829899e-10 100 2 2.525 12.413055 26468.016 39702.024 39702.024 7.8638455e-11 200 2 2.55 9.835225 23700.553 35550.83 35550.83 -4.7563838e-10 300 2 2.575 7.5056795 21194.265 31791.398 31791.398 -1.3150239e-09 400 2 2.6 5.4036589 18924.887 28387.33 28387.33 -1.2683448e-09 500 2 2.625 3.5100927 16870.449 25305.674 25305.674 -1.2043583e-09 600 2 2.65 1.80746 15011.056 22516.584 22516.584 -1.2471406e-09 700 2 2.675 0.27966238 13328.678 19993.017 19993.017 -1.0743332e-09 800 2 2.7 -1.0880934 11806.975 17710.463 17710.463 -1.5927836e-09 900 2 2.725 -2.3094021 10431.133 15646.699 15646.699 -1.9024757e-09 1000 2 2.75 -3.396758 9187.7143 13781.571 13781.571 -1.8490307e-09 1100 2 2.775 -4.3616441 8064.5296 12096.794 12096.794 -1.8357092e-09 1200 2 2.8 -5.2146147 7050.5163 10575.774 10575.774 -1.6617088e-09 1300 2 2.825 -5.9653707 6135.6324 9203.4486 9203.4486 -1.6958434e-09 1400 2 2.85 -6.6228281 5310.7599 7966.1398 7966.1398 -1.6894864e-09 1500 2 2.875 -7.1951816 4567.6176 6851.4264 6851.4264 -1.5970152e-09 1600 2 2.9 -7.6899626 3898.6828 5848.0243 5848.0243 -1.5735067e-09 1700 2 2.925 -8.1140925 3297.1201 4945.6801 4945.6801 -1.5423069e-09 1800 2 2.95 -8.4739315 2756.717 4135.0755 4135.0755 -1.4496724e-09 1900 2 2.975 -8.7753234 2271.8269 3407.7404 3407.7404 -1.3947311e-09 2000 2 3 -9.0236372 1837.316 2755.9739 2755.9739 -1.3004701e-09 2100 2 3.025 -9.2238045 1448.5159 2172.7738 2172.7738 -1.1886959e-09 2200 2 3.05 -9.3803545 1101.1814 1651.772 1651.772 -1.0684516e-09 2300 2 3.075 -9.4974462 791.45116 1187.1767 1187.1767 -9.5635429e-10 2400 2 3.1 -9.5788975 515.81286 773.71928 773.71928 -7.8015919e-10 2500 2 3.125 -9.6282123 271.0711 406.60666 406.60666 -6.8336541e-10 2600 2 3.15 -9.6486056 54.318951 81.478427 81.478427 -6.0315323e-10 2629 2 3.1567812 -9.6495417 -4.7584707e-10 -1.9057452e-09 4.7820405e-10 -5.8779456e-10 Loop time of 0.0730729 on 1 procs for 2629 steps with 2 atoms 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 15.2617722609 -9.64954173872 -9.64954173872 Force two-norm initial, final = 211.58 4.30604e-12 Force max component initial, final = 149.609 3.04483e-12 Final line search alpha, max atom move = 1 3.04483e-12 Iterations, force evaluations = 2629 2631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059451 | 0.059451 | 0.059451 | 0.0 | 81.36 Neigh | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.02 Comm | 0.0039716 | 0.0039716 | 0.0039716 | 0.0 | 5.44 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.60 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 1.22 Other | | 0.008304 | | | 11.36 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48 Ave neighs/atom = 24 Neighbor list builds = 1 Dangerous builds = 0 Final surface pressure = -1.90574524890171e-06 bar*angstrom Cohesive energy = 4.8247708693599 eV/atom Equilibrium lattice constant = 3.15678119980352 angstrom Total wall time: 0:00:00