LAMMPS (24 Oct 2018) 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 = 0.000100136 secs 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 1 98 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 6.036 | 6.036 | 6.036 Mbytes Step Atoms Lx PotEng Press Pxx Pyy Pxy 0 2 2.5 -21.47721 8260.8147 12391.222 12391.222 1.2825534e-10 100 2 2.525 -22.166144 5369.3025 8053.9538 8053.9538 3.2492525e-12 200 2 2.55 -22.592953 3014.01 4521.015 4521.015 -2.2224478e-10 300 2 2.575 -22.80323 1105.1879 1657.7818 1657.7818 -5.7712928e-10 371 2 2.5923985 -22.842443 -6.8430641e-07 -1.0276313e-06 -1.0252879e-06 -4.8834446e-10 Loop time of 0.0103791 on 1 procs for 371 steps with 2 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -21.4772096164 -22.8424433404 -22.8424433404 Force two-norm initial, final = 59.2011 5.08533e-09 Force max component initial, final = 41.8615 3.59587e-09 Final line search alpha, max atom move = 1 3.59587e-09 Iterations, force evaluations = 371 373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0041182 | 0.0041182 | 0.0041182 | 0.0 | 39.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 15.56 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.64 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.14 Other | | 0.004566 | | | 43.99 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1598 ave 1598 max 1598 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: 996 ave 996 max 996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996 Ave neighs/atom = 498 Neighbor list builds = 0 Dangerous builds = 0 Final surface pressure = -0.0010276313444511 bar*angstrom Cohesive energy = 11.4212216701796 eV/atom Equilibrium lattice constant = 2.59239847992243 angstrom Total wall time: 0:00:00