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 = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 2 1 397 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) = 5.65 | 5.65 | 5.65 Mbytes Step Atoms Lx PotEng Press Pxx Pyy Pxy 0 2 2.5 -14.683472 595.82836 893.74254 893.74254 2.6290565e-12 100 2 2.525 -14.729254 308.58864 462.88295 462.88295 -7.733372e-11 200 2 2.55 -14.747442 50.023911 75.035867 75.035867 -1.480013e-10 222 2 2.5551607 -14.747974 -1.3380223e-09 -2.2850382e-09 -1.7290287e-09 -1.6793146e-10 Loop time of 0.00212383 on 1 procs for 222 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14.6834718224 -14.747973977 -14.747973977 Force two-norm initial, final = 4.27 9.8005e-12 Force max component initial, final = 3.01934 6.93e-12 Final line search alpha, max atom move = 1 6.93e-12 Iterations, force evaluations = 222 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0016308 | 0.0016308 | 0.0016308 | 0.0 | 76.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 4.74 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 1.32 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.65 Other | | 0.0003505 | | | 16.50 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60 Ave neighs/atom = 30 Neighbor list builds = 0 Dangerous builds = 0 Final surface pressure = -2.28503820253545e-06 bar*angstrom Cohesive energy = 7.37398698850117 eV/atom Equilibrium lattice constant = 2.55516074039903 angstrom Total wall time: 0:00:00