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 = 0.000103951 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 2 1 308 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none 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) = 11.2 | 11.2 | 11.2 Mbytes Step Atoms Lx PotEng Press Pxx Pyy Pxy 0 2 2.5 -14.718014 285.88477 428.82715 428.82715 7.3570089e-11 100 2 2.525 -14.734836 48.759093 73.138639 73.138639 -1.7889325e-10 123 2 2.5304659 -14.73538 -2.3553115e-10 -1.0433852e-09 3.3679169e-10 -2.3346194e-10 Loop time of 0.00380993 on 1 procs for 123 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 = -14.7180140457 -14.7353804793 -14.7353804793 Force two-norm initial, final = 2.04879 1.7085e-12 Force max component initial, final = 1.44871 1.20809e-12 Final line search alpha, max atom move = 1 1.20809e-12 Iterations, force evaluations = 123 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031188 | 0.0031188 | 0.0031188 | 0.0 | 81.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 5.57 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.50 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 1.12 Other | | 0.0004172 | | | 10.95 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 194 ave 194 max 194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45 ave 45 max 45 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90 Ave neighs/atom = 45 Neighbor list builds = 0 Dangerous builds = 0 Final surface pressure = -1.04338515029543e-06 bar*angstrom Cohesive energy = 7.36769023965935 eV/atom Equilibrium lattice constant = 2.53046592012796 angstrom Total wall time: 0:00:00