LAMMPS (8 Feb 2019) 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 = 0.000123024 secs 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 = 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 off, ghost, cut 5.05 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) = 5.712 | 5.712 | 5.712 Mbytes Step Atoms Lx PotEng Press Pxx Pyy Pxy 0 2 2.5 -14.683472 595.82836 893.74254 893.74254 3.8449952e-12 100 2 2.525 -14.729254 308.58864 462.88295 462.88295 -7.4385986e-11 200 2 2.55 -14.747442 50.023911 75.035867 75.035867 -1.5077307e-10 222 2 2.5551607 -14.747974 -1.3383613e-09 -2.2852718e-09 -1.7298121e-09 -1.6469996e-10 Loop time of 0.00219607 on 1 procs for 222 steps with 2 atoms 0.0% CPU use with 1 MPI tasks x 1 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 9.80298e-12 Force max component initial, final = 3.01934 6.93175e-12 Final line search alpha, max atom move = 1 6.93175e-12 Iterations, force evaluations = 222 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 58.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 12.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 1.54 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 3.03 Other | | 0.0005367 | | | 24.44 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 = -2.28527182585313e-06 bar*angstrom Cohesive energy = 7.37398698850117 eV/atom Equilibrium lattice constant = 2.55516074039903 angstrom Total wall time: 0:00:00