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 = 0.000157118 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 ghost atom cutoff = 5 binsize = 2.5, bins = 2 1 400 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 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) = 5.714 | 5.714 | 5.714 Mbytes Step Atoms Lx PotEng Press Pxx Pyy Pxy 0 2 2.5 -14.773731 292.40399 438.60598 438.60598 -6.4411885e-12 100 2 2.525 -14.79062 43.797684 65.696527 65.696527 -1.1682611e-10 120 2 2.5296785 -14.791038 -7.9218333e-10 -1.4007171e-09 -9.7583284e-10 -1.3302219e-10 Loop time of 0.00184417 on 1 procs for 120 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 = -14.7737308785 -14.7910382645 -14.7910382645 Force two-norm initial, final = 2.09551 5.74457e-12 Force max component initial, final = 1.48175 4.06202e-12 Final line search alpha, max atom move = 1 4.06202e-12 Iterations, force evaluations = 120 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 64.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 8.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 1.41 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 1.49 Other | | 0.0004439 | | | 24.07 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: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 26 Neighbor list builds = 0 Dangerous builds = 0 Final surface pressure = -1.40071714646932e-06 bar*angstrom Cohesive energy = 7.39551913224137 eV/atom Equilibrium lattice constant = 2.52967846913121 angstrom Total wall time: 0:00:00