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 = 0.000130177 secs Reading potential file ./SM_784926969362_000-files/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file ./SM_784926969362_000-files/CCu_v2.bop.table with DATE: 2015-07-06 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 = 4.37 ghost atom cutoff = 11.5 binsize = 2.185, bins = 2 1 458 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, 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) = 7.546 | 7.546 | 7.546 Mbytes Step Atoms Lx PotEng Press Pxx Pyy Pxy 0 2 2.5 -14.770485 -391.83999 -587.75999 -587.75999 -3.2863207e-13 100 2 2.475 -14.799114 -173.35255 -260.02882 -260.02882 2.7964406e-11 177 2 2.4561854 -14.805691 -3.5003386e-10 -4.1881838e-10 -6.312832e-10 4.3510945e-11 Loop time of 0.139276 on 1 procs for 177 steps with 2 atoms 21.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14.7704853901 -14.8056910462 -14.8056910462 Force two-norm initial, final = 2.80812 2.46455e-12 Force max component initial, final = 1.98564 1.7427e-12 Final line search alpha, max atom move = 1 1.7427e-12 Iterations, force evaluations = 177 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13687 | 0.13687 | 0.13687 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.05 Other | | 0.00164 | | | 1.18 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 482 ave 482 max 482 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 = -4.18818375541618e-07 bar*angstrom Cohesive energy = 7.40284552310622 eV/atom Equilibrium lattice constant = 2.45618542113231 angstrom Total wall time: 0:00:00