LAMMPS (11 Aug 2017) 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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../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 = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 2 2 488 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, 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) = 5.601 | 5.601 | 5.601 Mbytes Step Atoms Lx PotEng Press Pxx Pyy Pxy 0 2 2.5 -14.773731 292.40399 438.60598 438.60598 -6.7698206e-12 100 2 2.525 -14.79062 43.797684 65.696527 65.696527 -1.2135644e-10 120 2 2.5296785 -14.791038 -7.9191992e-10 -1.3991559e-09 -9.7660387e-10 -1.4254109e-10 Loop time of 0.00120902 on 1 procs for 120 steps with 2 atoms 330.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14.7737308785 -14.7910382645 -14.7910382645 Force two-norm initial, final = 2.09551 5.74266e-12 Force max component initial, final = 1.48175 4.06067e-12 Final line search alpha, max atom move = 1 4.06067e-12 Iterations, force evaluations = 120 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 76.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 4.16 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 1.32 Modify | 4.7684e-06 | 4.7684e-06 | 4.7684e-06 | 0.0 | 0.39 Other | | 0.0002081 | | | 17.22 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36 Ave neighs/atom = 18 Neighbor list builds = 0 Dangerous builds = 0 Final surface pressure = -1.39915587923294e-06 bar*angstrom Cohesive energy = 7.39551913224138 eV/atom Equilibrium lattice constant = 2.52967846913121 angstrom Total wall time: 0:00:00