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 = 0.00012517 secs Reading potential file ./SM_606253546840_000-files/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 1 445 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) = 5.602 | 5.602 | 5.602 Mbytes Step Atoms Lx PotEng Press Pxx Pyy Pxy 0 2 2.5 -10.017144 1343.6111 2015.4166 2015.4166 8.4129809e-12 100 2 2.525 -10.144546 1160.4816 1740.7224 1740.7224 -7.2163105e-12 200 2 2.55 -10.255039 990.04873 1485.0731 1485.0731 -3.0323605e-11 300 2 2.575 -10.349542 831.54145 1247.3122 1247.3122 -6.5422841e-11 400 2 2.6 -10.428934 684.23473 1026.3521 1026.3521 -7.7782738e-11 500 2 2.625 -10.494057 547.44657 821.16985 821.16985 -8.4892891e-11 600 2 2.65 -10.545711 420.53541 630.80312 630.80312 -9.686983e-11 700 2 2.675 -10.584663 302.89767 454.34651 454.34651 -9.9201015e-11 800 2 2.7 -10.611644 193.96545 290.94818 290.94818 -1.2442037e-10 900 2 2.725 -10.627352 93.20435 139.80653 139.80653 -1.4294845e-10 1000 2 2.75 -10.632453 0.11149313 0.16723969 0.16723969 -1.538324e-10 1002 2 2.7500312 -10.632453 -1.6266773e-11 -3.2126e-10 2.7245968e-10 -1.54698e-10 Loop time of 0.007653 on 1 procs for 1002 steps with 2 atoms 0.0% 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 | 0.0037339 | 0.0037339 | 0.0037339 | 0.0 | 48.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 14.41 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 2.22 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 3.84 Other | | 0.002353 | | | 30.74 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 pressure = -3.21260002388986e-07 bar*angstrom Cohesive energy = 5.31622669082346 eV/atom Equilibrium lattice constant = 2.75003117315209 angstrom Total wall time: 0:00:00