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 = 0.000144005 secs Reading potential file ./SM_069621990420_000-files/b'CH.airebo' with DATE: 2011-10-25 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 = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 1 1 62 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard 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) = 7.172 | 7.172 | 7.172 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 -14.716414 2.5 375 -2097.2545 -2097.2545 -3145.8818 -3145.8818 1.0220317e-11 100 2 -14.785557 2.475 375 -1545.51 -1545.51 -2318.2649 -2318.2649 1.7967438e-10 200 2 -14.831822 2.45 375 -910.40797 -910.40797 -1365.612 -1365.612 2.3464528e-10 300 2 -14.852391 2.425 375 -182.07428 -182.07428 -273.11142 -273.11142 4.8137864e-10 325 2 -14.853168 2.4192433 375 -1.2323078e-10 -1.2323078e-10 1.0174077e-09 -1.3871001e-09 4.4015108e-10 Loop time of 0.0457311 on 1 procs for 325 steps with 2 atoms 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14.7164144485 -14.8531675226 -14.8531675226 Force two-norm initial, final = 5.63623 3.20477e-13 Force max component initial, final = 3.98542 2.26611e-13 Final line search alpha, max atom move = 1 2.26611e-13 Iterations, force evaluations = 325 327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021395 | 0.021395 | 0.021395 | 0.0 | 46.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014255 | 0.0014255 | 0.0014255 | 0.0 | 3.12 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.46 Modify | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.27 Other | | 0.02258 | | | 49.37 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Final surface tension = 3.81527896755844e-07 bar*angstrom Cohesive energy = 7.42658376130405 eV/atom Equilibrium lattice constant = 2.41924327699211 angstrom Total wall time: 0:00:00