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 = 0.000138998 secs Reading potential file ./SM_606253546840_000-files/b'SiC.gw' with DATE: 2016-05-06 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 = 4.5 ghost atom cutoff = 4.5 binsize = 2.25, bins = 2 1 167 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair gw, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/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) = 6.266 | 6.266 | 6.266 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 -10.017144 2.5 375 3582.9628 3582.9628 5374.4443 5374.4443 2.2434616e-11 100 2 -10.144546 2.525 375 3094.6177 3094.6177 4641.9265 4641.9265 -1.9243495e-11 200 2 -10.255039 2.55 375 2640.1299 2640.1299 3960.1949 3960.1949 -8.0862946e-11 300 2 -10.349542 2.575 375 2217.4439 2217.4439 3326.1658 3326.1658 -1.7446091e-10 400 2 -10.428934 2.6 375 1824.6259 1824.6259 2736.9389 2736.9389 -2.0742063e-10 500 2 -10.494057 2.625 375 1459.8575 1459.8575 2189.7863 2189.7863 -2.2638104e-10 600 2 -10.545711 2.65 375 1121.4278 1121.4278 1682.1416 1682.1416 -2.5831955e-10 700 2 -10.584663 2.675 375 807.72713 807.72713 1211.5907 1211.5907 -2.6453604e-10 800 2 -10.611644 2.7 375 517.2412 517.2412 775.8618 775.8618 -3.3178766e-10 900 2 -10.627352 2.725 375 248.54493 248.54493 372.8174 372.8174 -3.8119586e-10 1000 2 -10.632453 2.75 375 0.29731501 0.29731501 0.44597251 0.44597251 -4.1021973e-10 1002 2 -10.632453 2.7500312 375 -4.3378063e-11 -4.3378063e-11 -8.5669334e-10 7.2655915e-10 -4.12528e-10 Loop time of 0.0106192 on 1 procs for 1002 steps with 2 atoms 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0171442851 -10.6324533816 -10.6324533816 Force two-norm initial, final = 9.62898 1.28235e-13 Force max component initial, final = 6.80871 9.06756e-14 Final line search alpha, max atom move = 1 9.06756e-14 Iterations, force evaluations = 1002 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0053279 | 0.0053279 | 0.0053279 | 0.0 | 50.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 12.48 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 3.83 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 3.53 Other | | 0.003185 | | | 29.99 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: 0 ave 0 max 0 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 = 0 Dangerous builds = 0 Final surface tension = -3.21260002388986e-07 bar*angstrom Cohesive energy = 5.31622669082345 eV/atom Equilibrium lattice constant = 2.75003117315209 angstrom Total wall time: 0:00:00