LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.5000000 2.1650635 375.00000 Created triclinic box = (0.0000000 0.0000000 0.0000000) to (2.5000000 2.1650635 375.00000) with tilt (-1.2500000 0.0000000 0.0000000) 1 by 1 by 1 MPI processor grid Created 2 atoms create_atoms CPU = 0.000 seconds WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) 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 1 150 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 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) = 6.388 | 6.388 | 6.388 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 -11.767704 2.5 375 -1252.9414 -1252.9414 -1879.4121 -1879.4121 9.9904148e-12 100 2 -11.809219 2.475 375 -936.91404 -936.91404 -1405.3711 -1405.3711 1.8777059e-12 200 2 -11.837884 2.45 375 -588.26225 -588.26225 -882.39338 -882.39338 -2.7830843e-11 300 2 -11.852697 2.425 375 -204.48252 -204.48252 -306.72378 -306.72378 -2.3017168e-11 351 2 -11.85458 2.4125837 375 -7.3792873e-10 -7.3792873e-10 -9.6917555e-10 -1.2446106e-09 -3.9389074e-11 Loop time of 0.0087342 on 1 procs for 351 steps with 2 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11.7677042776805 -11.8545798282508 -11.8545798282508 Force two-norm initial, final = 3.3671973 1.9137915e-12 Force max component initial, final = 2.3809680 1.3532549e-12 Final line search alpha, max atom move = 1.0000000 1.3532549e-12 Iterations, force evaluations = 351 353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0076047 | 0.0076047 | 0.0076047 | 0.0 | 87.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002494 | 0.0002494 | 0.0002494 | 0.0 | 2.86 Output | 0.000105 | 0.000105 | 0.000105 | 0.0 | 1.20 Modify | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.27 Other | | 0.0007518 | | | 8.61 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 98.0000 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52.0000 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 26.000000 Neighbor list builds = 0 Dangerous builds = 0 Final surface tension = -3.63440831728957e-07 bar*angstrom Cohesive energy = 5.9272899141254 eV/atom Equilibrium lattice constant = 2.41258371859539 angstrom Total wall time: 0:00:00