Enter the extended ID of a KIM Model: Enter a chemical element: Enter an FCC lattice constant (meters): Enter a hydrostatic pressure consistent with the lattice constant above (bars): LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63376 3.63376 3.63376 Created orthogonal box = (0 0 0) to (4.45043 2.56946 121.681) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93391 5.13891 6.29386 Created 116 atoms create_atoms CPU = 0.000702143 secs 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 2 1 40 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.407 | 4.407 | 4.407 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 0 -474.40501 1748.2405 1748.2405 -2098.0964 -2098.0964 9440.9144 0 0 100 -474.92071 -113.82562 -113.82562 -44.207721 -203.88343 -93.38572 0 0 200 -474.92407 142.62837 142.62837 212.05711 64.920527 150.90747 0 0 300 -475.40709 -578.52746 -578.52746 2084.263 -1270.3878 -2549.4576 0 0 400 -475.6188 -591.03314 -591.03314 -16.95448 -398.78475 -1357.3602 0 0 500 -475.64844 -75.21757 -75.21757 -363.02514 17.906404 119.46603 0 0 600 -475.66426 -142.15253 -142.15253 -9.9416971 -207.76104 -208.75486 0 0 700 -475.67167 -75.789013 -75.789013 -172.49959 81.284064 -136.15152 0 0 800 -475.67944 -25.324504 -25.324504 -141.24593 15.460313 49.812106 0 0 900 -475.68031 73.165451 73.165451 66.017139 96.398764 57.08045 0 0 1000 -475.68217 46.355417 46.355417 12.091941 56.663185 70.311126 0 0 1100 -475.68239 6.2616732 6.2616732 12.080275 9.1157169 -2.4109722 0 0 1200 -475.68273 -2.5985493 -2.5985493 6.9881057 15.207074 -29.990828 0 0 1300 -475.68277 -1.1215159 -1.1215159 -1.7868495 -1.7069985 0.12930023 0 0 1400 -475.68277 0.63667454 0.63667454 0.6928122 0.62474703 0.59246438 0 0 1500 -475.68277 -1.5131036 -1.5131036 -0.79129901 -1.3514123 -2.3965995 0 0 1600 -475.68277 -0.24115566 -0.24115566 -0.51371432 -0.016022107 -0.19373055 0 0 1700 -475.68277 0.10368712 0.10368712 0.067077687 0.13457109 0.10941259 0 0 1750 -475.68277 0.0052318738 0.0052318738 0.008099427 0.0034261277 0.0041700667 0 0 Loop time of 222.754 on 1 procs for 1750 steps with 1