LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.5 2.16506 375 Created triclinic box = (0 0 0) to (2.5 2.16506 375) with tilt (-1.25 0 0) 1 by 1 by 1 MPI processor grid Created 2 atoms create_atoms CPU = 0.000159025 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 1 116 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) = 11.86 | 11.86 | 11.86 Mbytes Step Atoms v_pe_metal v_lx_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pxy_metal 0 2 -14.718014 2.5 375 762.35938 762.35938 1143.5391 1143.5391 1.9618691e-10 100 2 -14.734836 2.525 375 130.02425 130.02425 195.03637 195.03637 -4.7704866e-10 123 2 -14.73538 2.5304659 375 -6.2808307e-10 -6.2808307e-10 -2.7823604e-09 8.9811119e-10 -6.2256518e-10 Loop time of 0.00470304 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 | 0.0037122 | 0.0037122 | 0.0037122 | 0.0 | 78.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 5.42 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 1.06 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.72 Other | | 0.0006518 | | | 13.86 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 tension = -1.04338515029542e-06 bar*angstrom Cohesive energy = 7.36769023965935 eV/atom Equilibrium lattice constant = 2.53046592012796 angstrom Total wall time: 0:00:00