LAMMPS (12 Dec 2018) 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 = 0.000118017 secs Reading potential file ./SM_720598599889_000-files/SiC.gw.zbl 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/zbl, 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 -9.995301 1390.504 2085.7561 2085.7561 9.4646035e-12 100 2 2.525 -10.126975 1197.8477 1796.7716 1796.7716 -9.2781134e-12 200 2 2.55 -10.240905 1019.823 1529.7345 1529.7345 -2.9312818e-11 300 2 2.575 -10.338175 855.26615 1282.8992 1282.8992 -6.7405352e-11 400 2 2.6 -10.419793 703.13883 1054.7082 1054.7082 -7.7782738e-11 500 2 2.625 -10.486706 562.50944 843.76415 843.76415 -8.7754449e-11 600 2 2.65 -10.539801 432.53746 648.8062 648.8062 -9.874171e-11 700 2 2.675 -10.579912 312.46079 468.69118 468.69118 -1.0011954e-10 800 2 2.7 -10.607824 201.58516 302.37774 302.37774 -1.2847756e-10 900 2 2.725 -10.624282 99.275517 148.91327 148.91327 -1.4250588e-10 1000 2 2.75 -10.629986 4.9487588 7.4231382 7.4231382 -1.5470151e-10 1007 2 2.7513699 -10.630001 -8.8982337e-11 -4.3061108e-10 1.6366407e-10 -1.5932284e-10 Loop time of 0.018615 on 1 procs for 1007 steps with 2 atoms 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9.99530100449 -10.6300011682 -10.6300011682 Force two-norm initial, final = 9.96503 7.0181e-13 Force max component initial, final = 7.04634 4.96254e-13 Final line search alpha, max atom move = 1 4.96254e-13 Iterations, force evaluations = 1007 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014666 | 0.014666 | 0.014666 | 0.0 | 78.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 5.89 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 1.11 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 1.75 Other | | 0.002321 | | | 12.47 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 = -4.30611076029676e-07 bar*angstrom Cohesive energy = 5.31500058408876 eV/atom Equilibrium lattice constant = 2.75136987140695 angstrom Total wall time: 0:00:00