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 (19 Mar 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 = 4.06878 4.06878 4.06878 Created orthogonal box = (0 0 0) to (4.98322 2.87706 136.248) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.64429 5.75412 7.04733 Created 92 atoms create_atoms CPU = 0.00141597 secs 2 atoms in group 1 1 atoms in group 2 1 atoms in group 3 1 atoms in group 4 1 atoms in group 5 1 atoms in group 6 1 atoms in group 7 2 atoms in group 8 2 atoms in group 9 1 atoms in group 10 2 atoms in group 11 2 atoms in group 12 1 atoms in group 13 2 atoms in group 14 2 atoms in group 15 1 atoms in group 16 2 atoms in group 17 2 atoms in group 18 1 atoms in group 19 2 atoms in group 20 2 atoms in group 21 1 atoms in group 22 1 atoms in group 23 1 atoms in group 24 1 atoms in group 25 1 atoms in group 26 1 atoms in group 27 2 atoms in group 28 2 atoms in group 29 46 atoms in group stack_group 44 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 2 1 37 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 4.401 | 4.401 | 4.401 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 0 -318.74191 -68610.538 -68610.538 -69247.703 -71297.724 -65286.186 0 0 100 -334.97829 -3475.7776 -3475.7776 -59.94303 -9051.1853 -1316.2046 0 0 200 -342.65761 3404.1468 3404.1468 -3897.3129 4350.2982 9759.4552 0 0 300 -346.61258 6524.0881 6524.0881 10844.544 14195.549 -5467.8281 0 0 400 -349.20572 -899.63659 -899.63659 -954.7039 -1209.5096 -534.69623 0 0 500 -350.05019 -27.533689 -27.533689 -59.16734 -152.54661 129.11289 0 0 600 -351.75297 1224.9456 1224.9456 104.47736 1919.5062 1650.8533 0 0 700 -352.88988 331.0443 331.0443 287.19587 630.42002 75.516995 0 0 800 -353.68244 1256.884 1256.884 -573.64857 1404.8245 2939.4761 0 0 900 -355.74728 -1125.2505 -1125.2505 -1264.6616 -1549.6844 -561.40531 0 0 1000 -356.87371 389.67516 389.67516 785.16007 112.53564 271.32976 0 0 1100 -357.85019 -90.473554 -90.473554 -387.04875 756.84461 -641.21652 0 0 1200 -358.21231 -544.90264 -544.90264 59.615997 -1371.3735 -322.95044 0 0 1300 -358.32357 -2378.296 -2378.296 -1246.2098 -4234.4472 -1654.2311 0 0 1400 -358.67136 167.2693 167.2693 1130.546 -13.11688 -615.62117 0 0 1500 -358.85939 1438.4222 1438.4222 2212.8051 1116.2936 986.16802 0 0 1600 -358.91086 374.87963 374.87963 883.37773 -173.94939 415.21057 0 0 1700 -358.95423 86.448612 86.448612 -38.594439 -91.861463 389.80174 0 0 1800 -358.98281 474.32758 474.32758 189.6112 614.43561 618.93595 0 0 1900 -359.02741 -405.42351 -405.42351 -122.64142 -390.69297 -702.93613 0 0 2000 -359.06179 -101.30021 -101.30021 131.11548 -120.47279 -314.54333 0 0 2100 -359.1122 -456.63331 -456.63331 -598.95977 -391.25045 -379.6897 0 0 2200 -359.12883 -282.27306 -282.27306 -362.05913 -419.9532 -64.806843 0 0 2300 -359.14013 -45.013897 -45.013897 -135.26483 -103.97316 104.1963 0 0 2400 -359.1446 -60.503903 -60.503903 27.91063 -2.608889 -206.81345 0 0 2500 -359.15546 -180.18985 -180.18985 -8.3749094 -313.07489 -219.11973 0 0 2600 -359.15967 -32.646697 -32.646697 -87.754795 59.801426 -69.986722 0 0 2700 -359.16133 -12.355699 -12.355699 -9.4365984 -32.663874 5.0333745 0 0 2733 -359.16148 3.1710157 3.1710157 -3.7123219 7.0938551 6.1315139 0 0 Loop time of 2.49088 on 1 procs for 2733 steps with 92 atoms 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -318.741908403 -359.16148032 -359.16148032 Force two-norm initial, final = 145.137 0.016328 Force max component initial, final = 86.9272 0.00741444 Final line search alpha, max atom move = 3.05176e-05 2.26271e-07 Iterations, force evaluations = 2733 5421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5657 | 1.5657 | 1.5657 | 0.0 | 62.86 Neigh | 0.52197 | 0.52197 | 0.52197 | 0.0 | 20.96 Comm | 0.1676 | 0.1676 | 0.1676 | 0.0 | 6.73 Output | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2348 | | | 9.43 Nlocal: 92 ave 92 max 92 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2501 ave 2501 max 2501 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: 8604 ave 8604 max 8604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8604 Ave neighs/atom = 93.5217 Neighbor list builds = 1696 Dangerous builds = 841 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 2733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies ERROR: KIM Compute returned error (src/KIM/pair_kim.cpp:233) Last command: minimize 1e-25 1e-25 100000 100000 Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************