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 = 0.000117064 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 1 37 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 6.663 | 6.663 | 6.663 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 -21.47721 2.5 375 22028.839 22028.839 33043.259 33043.259 3.4201424e-10 100 2 -22.166144 2.525 375 14318.14 14318.14 21477.21 21477.21 8.6646734e-12 200 2 -22.592953 2.55 375 8037.36 8037.36 12056.04 12056.04 -5.9265274e-10 300 2 -22.80323 2.575 375 2947.1677 2947.1677 4420.7515 4420.7515 -1.5390114e-09 371 2 -22.842443 2.5923985 375 -1.8248171e-06 -1.8248171e-06 -2.7403503e-06 -2.734101e-06 -1.3022519e-09 Loop time of 0.013382 on 1 procs for 371 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 = -21.4772096164 -22.8424433404 -22.8424433404 Force two-norm initial, final = 59.2011 5.08533e-09 Force max component initial, final = 41.8615 3.59587e-09 Final line search alpha, max atom move = 1 3.59587e-09 Iterations, force evaluations = 371 373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0043442 | 0.0043442 | 0.0043442 | 0.0 | 32.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028183 | 0.0028183 | 0.0028183 | 0.0 | 21.06 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 1.08 Modify | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.98 Other | | 0.005944 | | | 44.42 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1598 ave 1598 max 1598 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: 996 ave 996 max 996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996 Ave neighs/atom = 498 Neighbor list builds = 0 Dangerous builds = 0 Final surface tension = -0.0010276313444511 bar*angstrom Cohesive energy = 11.4212216701796 eV/atom Equilibrium lattice constant = 2.59239847992243 angstrom Total wall time: 0:00:00